WorldWideScience

Sample records for a-15 compounds based

  1. Comments on possible preferential order-disorder in A-15 compounds based upon Nb

    International Nuclear Information System (INIS)

    Cox, D.E.

    1977-01-01

    The possible existence of preferential B-site disorder in A-15 compounds recently claimed on the basis of x-ray powder diffraction data but questioned from the viewpoint of known phase diagrams is examined for some Nb-based compounds of this type. It is concluded that x-ray powder data do not allow the determination of both order and compositional variables as suggested, and the latter must therefore be determined by some other method. (author)

  2. Electronic structure of A15 compounds

    International Nuclear Information System (INIS)

    Pickett, W.E.

    1980-01-01

    For the past twenty-five years compounds with the A15 crystal structure have dominated the class of high temperature superconductors. The crystal structure of an A15 compound A 3 B is cubic (space group O/sub h/ 3 ). However, the site symmetry (D/sub 2d/) of the A atoms is much lower than cubic, an unusual occurrence in cubic binary compounds. Variations on this theme have supplied the basis of many theoretical models of the anomalous temperature (T) dependence of normal state properties and the low temperature cubic reversible tetragonal structural transformations which accompany high values of T/sub c/ in A15 compounds. In this paper results of self-consistent pseudopotential band structure calculations are used to assess some important aspects of the unique and unusual behavior in A15 compounds: (1) the role of the B atom in determining the overall electronic structure will be shown to be important; (2) the effect of the low site symmetry of the A atom on the charge density and potential will be assessed; and (3) the bonding will be shown to be metallic-covalent with no significant A-B charge transfer

  3. Debye classes in A15 compounds

    International Nuclear Information System (INIS)

    Staudenmann, J.; DeFacio, B.; Testardi, L.R.; Werner, S.A.; Fluekiger, R.; Muller, J.

    1981-01-01

    The comparison between electron charge-density distribution of V 3 Si, Cr 3 Si, and V 3 Ge at room temperature leads us to study the Debye temperatures at 0 0 K THETA 0 from specific-heat measurements for over 100 A15 compounds. A phenomenological THETA 0 (M), M the molecular mass, is obtained from the static scaling relation THETA 0 (M) = aM/sup b/ and this organizes all of the data into five Debye classes: V(V 3 Si), V-G, G(V 3 Ge), G-C, and C(Cr 3 Si). In contrast, the Debye temperature THETA 0 (V), with V as the unit-cell volume does not relate alloys as THETA 0 (M) does, with the exception of the C class. This latter case leads to the surprising result MproportionalV/sup approximately1/3/ and to a Grueneisen constant of 1.6 +- 0.1 for all compounds of this class. In the V class where V 3 Si and Nb 3 Sn are found, THETA 0 (V) labels these two alloys differently, as does their martensitic c/a ratios. With T-bar/sub c/ denoting the average superconducting transition temperature within a Debye class, interesting correlations are shown. One is the maximum of T-bar/sub c/ which exists in the V class where the strongest anharmonicity occurs. Another is the case of compounds formed only by transition elements up to and including Au. This interesting case shows that approx.3.2< T-bar/sub c/< approx.5.0 K in all of the five classes and that there is no correlation between T/sub c/ and the thermal properties. The implications of these observations for creating better models for the A15 compounds are briefly discussed

  4. Nature of the defects in irradiated A-15 compounds

    International Nuclear Information System (INIS)

    Pande, C.S.; Viswanathan, R.

    1978-01-01

    From transmission electron microscopy and heat capacity measurements radiation induced damage in A-15 compounds was found to be inhomogeneous, consisting of small disordered regions in an ordered matrix. Some consequences of this result are discussed

  5. Atomic ordering, phase stability and superconductivity in bulk and filamentary A15 type compounds

    International Nuclear Information System (INIS)

    Fluekiger, R.

    1987-05-01

    The influence of atomic ordering effects and ordering kinetics on the superconducting and metallurgical properties of A15 type compounds are critically discussed based on own and literature data. First, the techniques for determining the order parameter are reviewed. The dependence of T c vs. S in various A15 type compounds as a function of the quenching temperature and of the high energy particle irradiation fluence is discussed. A model for the disordering mechanism in A15 compounds is established, based on the new concept of the virtual lattice site. It is shown that the disordering mechanism is the same in both cases, high temperature heat treatment and high energy particle irradiation. The very complete representation of ordering effects also contains the variation of other properties, e.g. γ, θ D , ρ o and B c2 (0). Furthermore, it allows to draw empirical correlations between atomic ordering and A15 phase stability. Finally, it is shown on selected examples that the optimization of the critical current density at high fields in Nb 3 Sn wires by alloying is nothing else than a consequence of the occurrence of perfect atomic ordering in binary Nb 3 Sn. (orig.)

  6. A spin echo study of A15 intermetallic compounds

    International Nuclear Information System (INIS)

    Schoep, G.K.

    1976-01-01

    This thesis mainly concerns the measurement of spin-lattice relaxation times in intermetallic compounds of the bcc lattice structure, having the formula V 3 X (C = Pt, Ir, Os, Pd, Rh, Ni, Co, Au). When, in a spin echo experiment, a two-pulse sequence was applied, several quadrupolar echoes were observed. Special attention is given to the 'forbidden' echoes (absol.(Δm')GT1) in V 3 Au and V 3 Co. In relation to the V 3 X compounds, several characteristics are discussed including temperature dependence and concentration dependence of spin relaxation times, superconductivity and the importance of d-state electrons in determination of the spin relaxation times. Finally, the above characteristics were determined for 6 different samples of the vanadium-gold alloy, V 3 Au, specifically

  7. Heat-capacity analysis of a large number of A15-type compounds

    International Nuclear Information System (INIS)

    Junod, A.; Jarlborg, T.; Muller, J.

    1983-01-01

    We analyze the low- and medium-temperature specific heat of 25 samples based on eleven A15 binary compounds, with T/sub c/'s ranging from less than 0.015 to 18 K. Experimentally determined ''moments'' of the phonon spectra (omega-bar,omega-bar 2 ,#betta#/sub log/) are included in the analysis. Values are tabulated for T-bar/sub c/, 2 , eta, 2 >, N/sub bs/(E/sub F/), Momega-bar 2 2 , H/sub c/(0), and 2δ(0)/k/sub B/T/sub c/. We note the following: (i) The Debye temperature is generally a bad estimate of #betta#/sub log/. (ii) lambda is governed mainly by the ''electronic parameter'' eta; lambda = 0.175eta(eV/A 2 ) +- 0.2 for all A15 compounds studied. (iii) eta is proportional to the density of states at the Fermi level and this density of states agrees well with band-structure calculations of Jarlborg in Nb-based compounds. In V-based compounds, the observed bad correlation may reflect the presence of spin fluctuations. (iv) The values for the reduced gap 2δ(0)/k/sub B/T/sub c/ range from 3.4 to 4.9 and they are correlated with T/sub c//#betta#/sub log/

  8. Thermodynamic study and intrinsic type II superconductivity in the A-15 compound V3Si

    International Nuclear Information System (INIS)

    Muto, Y.; Toyota, N.; Noto, K.; Akutsu, K.; Isino, M.; Fukase, T.

    1979-01-01

    The specific heat of a single crystal of the A-15-type compound V 3 Si in the normal, mixed, and superconducting states has been measured from 4 to 30 K in magnetic fieldsup to 50 kOe. The analysis has been performed in a self-consistent way based on the second-order phase transition from the normal to the superconducting state. The thermodynamic critical field and then various physical parameters characterizing the superconducting and normal states are almost consistently derived from the thermodynamcis and the microscopic BCS-GLAG theory. It is confirmed that V 3 Si is an intrinsic type II superconductor with a high intrinsic GL parameter k 0

  9. Interaction of stress with the martensitic phase transition in A15 compounds

    International Nuclear Information System (INIS)

    Welch, D.O.

    1981-01-01

    Recently there has been a resurgence of interest in the effect of the martensitic phase transition which occurs in many A15 compounds on superconductivity and on elastic and anelastic behavior. Since in many practical applications, A15 compounds are subject to considerable stress and strain, it is of interest to examine the interaction of stress with the martensitic transition; this paper is an examination of the effects of stress predicted by a simple Landau model which successfully describes many features of the transition and the related temperature dependence of the elastic modulus (c 11 -c 12 )/2. The effect of stress on the temperature ranges of stability and metastability of various types of martensitic domain is discussed. The non-linearity of the stress-strain relation in a polycrystalline A15 is studied

  10. Elastic wave surfaces and phonon focussing for the A-15 compounds

    International Nuclear Information System (INIS)

    Viswanathan, K.S.

    1981-01-01

    It is shown that the section of the energy surface corresponding to the longitudinal mode by the principal xy-plane for the A-15 compounds will degenerate into four points at the corners of a square at very low temperatures in the cubic phase. When the quasi-shear mode propagating along the (110) direction becomes soft, simultaneously the longitudinal mode will exhibit unusually high phonon focussing. (author)

  11. Superconductivity and specific heat of titanium base A15 alloys

    International Nuclear Information System (INIS)

    Junod, A.; Flukiger, R.; Muller, J.

    1976-01-01

    Experimental data on the superconducting transition temperature, and low temperature specific heat, together with X-ray investigations, are reported for binary and pseudo-binary compounds of Ti with the A15-type structure. A 'true' relative maximum of the coefficient of the electronic specific heat, γ, as well as the superconducting transition temperature, Tsub(c), occurs in the Tisub(3)Irsub(1-x)Ptsub(x) system near x = 0.2. Tisub(3)Irsub(0.8)Ptsub(0.2) shows the lowest Debye temperature, theta 0 , of all A15-type compounds known to date. The anomalous temperature dependence of the lattice specific heat may be reproduced by a model phonon spectrum similar to that of Nb 3 Sn. (author)

  12. Superconductivity in irradiated A-15 compounds at low fluences. I. Neutron-irradiated V3Si

    International Nuclear Information System (INIS)

    Viswanathan, R.; Caton, R.; Pande, C.S.

    1978-01-01

    The behavior of the superconducting transition temperature T/sub c/ of single-crystal and polycrystalline V 3 Si was investigated as a function of low-fluence neutron irradiation. It is found that the initial degradation of T/sub c/ is sample-dependent, some specimens showing no degradation in T/sub c/ up to a fluence of 2 x 10 18 n/cm 2 . This and many other earlier observations on low-fluence behavior are explained in terms of a recently proposed model of radiation damage in A-15 compounds

  13. Effects of stoichiometry and neutron irradiation in superconducting A-15 compounds

    International Nuclear Information System (INIS)

    Moehlecke, S.

    1978-01-01

    The A-15 (A 3 B) compounds comprise an important class of superconducting compounds. In order to gain a clearer understanding of the parameters influencing the superconductivity in these materials, several A-15 compounds have been prepared and the effects of varying stoichiometry, heat treatment, and irradiation with high energy neutrons (E > 1 MeV) on the superconducting transition temperature T/sub c/, Bragg--William order parameter S, and the lattice parameter a 0 , have been studied. The systems investigated include Nb 3 Ge, Nb 3 Al, Nb 3 Pt, Nb 3 Ir, V 3 Ga, V 3 Si and Mo 3 Os. Some of the results may be summarized as follows: 1) for Nb 3 Al, Nb 3 Pt and V 3 Ga, T/sub c/ is a strong function of composition, reaching a maximum value at the ideal stoichiometric composition of 3A: 1B, if that composition exists in the equilibrium phase diagram, 2) irradiation with high energy neutrons at temperatures of approx.150 0 C results in drastic lowering of T/sub c/ for Nb 3 Al, Nb 3 Pt and Nb 3 Ge, but not for Mo 3 Os, 3) T/sub c/ can be recovered by annealing, the recovery temperature being in the range 300-800 0 C depends on the particular compound, 4) the order parameter S, decreases with increasing neutron fluence (decreasing T/sub c/), and is also recoverable upon annealing at the appropriate temperature, 5) the lattice parameter a 0 , increases with increasing neutron fluence, and isalso restored to its original value by annealing. A simple hard sphere model is developed to calculate the dependence of a 0 on composition within the A-15 phase. Excellent agreement is obtained for the measured values in the Nb--Al, Nb--Pt and V--Ga systems. The results of both compositionally and irradiation induced disorder can be understood on the basis of site-exchange taking placee between the A and B sites in the A-15 structure

  14. Development of a 15 K hydrogen-based sorption cooler

    NARCIS (Netherlands)

    Burger, Johannes Faas; Holland, Herman J.; Meijer, R.J.; Linder, M.; ter Brake, Hermanus J.M.

    2010-01-01

    At the University of Twente, a 15 K hydrogen-based sorption cooler is under development, which has no moving parts and, therefore, is essentially vibration-free. Moreover, it has the potential of a very long life. Although the cooler may operate standalone, it is designed to precool a helium-based

  15. Density of states model for the lattice transformation in A-15 compounds

    International Nuclear Information System (INIS)

    Pietrass, B.; Handstein, A.; Behr, G.

    1980-01-01

    The cubic-tetragonal lattice transformation in A-15 compounds is described by an empirical model in which the density of states function near the Fermi energy is characterized by a two-parametric peak in addition to the constant part. Two types of peak splitting under tetragonal deformation are considered, leading to qualitatively different results about the phase transition. Results are given for the order parameter, the phase stability, the soft elastic modulus, and the paramagnetic spin susceptibility. Comparing with measurements of the magnetic susceptibility of V 3 Si single crystals near the phase transition a better agreement is obtained for a twofold degenerate density of states peak than for a threefold degenerate one. (author)

  16. Alteration of the superconducting properties of A15 compounds and elementary composite superconductors by non-hydrostatic elastic strain

    International Nuclear Information System (INIS)

    Welch, D.O.

    1979-01-01

    Elastic strains alter (usually, but not always, adversely) the critical temperatures, magnetic fields, and current densities of superconducting A15 compounds; non-hydrostatic strain states are particularly effective in this regard. This paper is a review of the experimental evidence, obtained by a variety of techniques, concerning the strain dependence of the critical properties of a number of A15 compounds and a discussion of theoretical models for describing such effects

  17. Structure and properties of alloys of A15 type compounds with carbon

    International Nuclear Information System (INIS)

    Savitskij, E.M.; Efimov, Yu.V.; Myasnikova, E.A.

    1983-01-01

    Microstructure and some properties of the alloys on the base of the phases of A15 type in the V-Si-C, Nb-Si-C, Nb-Sn-C, Nb-Al-C, Nb-Ga-C, V-Ga-C ternary systems are investigated. It is established that in the niobium-rich corners of the A-B-C ternary systems the new ternary conpounds do not form, as a rule, bUt the wide ranges of threephase equilibrium A-A 3 B-C exist. New ternary phases with A15 type structure stabilized with carbon are established only in the Nb-Si-C and V-Al-C systems. Alloying with carbon results in sharp refining of structural components of stable and metastable alloys, promotes transition of the alloys into amorphous state at super fast cooling of the melts as well as increases stability of metastable state of the alloys against tempering. After super fast quenching and tempering Tsub(c) of the ternary alloys close to the A15 phases exceed Tsub(c) of equilibrium samples

  18. Density of states and T/sub c/ of disordered A15 compounds

    International Nuclear Information System (INIS)

    Ghosh, A.K.; Strongin, M.

    1979-01-01

    In this paper various data for the depression of T/sub c/ and N(O) are presented for a wide class of A15 materials. The question of disorder and the limits on T/sub c/ in these materials are discussed

  19. A new disordering mechanism in A15 type compounds submitted to low temperature irradiation or to quenching from high temperatures

    International Nuclear Information System (INIS)

    Fluekiger, R.

    1984-05-01

    A new diffusion mechanism describing the changes of the long range order parameter in A15 type compounds after both quenching from high temperatures or low temperature irradiation with high energy particles is presented. It is based on the occupation of nonequilibrium or 'virtual' sites centered halfway between two neighbouring A atoms on 6c sites, arising from the instability of a single 6c vacancy recently found by Welch and coworkers by pair potential calculations. After low temperature irradiation, the occupation of this interstitial site creates the necessary conditions for A B site exchanges over several interatomic distances by focused replacement collision sequences. Due to the occupation of a certain concentration of virtual sites, atomic 'overlapping' is not only possible between A atoms on the chains or between A and B atoms (due to deviations from perfect ordering),but also between B atoms on BBB sequences. The latter are retained after low temperature irradiation only and are responsible for the observed lattice expansion and static displacement. (orig.) [de

  20. Internal friction due to domain-wall motion in martensitically transformed A15 compounds

    International Nuclear Information System (INIS)

    Snead, C.L. Jr.; Welch, D.O.

    1985-01-01

    A lattice instability in A15 materials in some cases leads to a cubic-to-tetragonal martensitic transformation at low temperatures. The transformed material orients in lamellae with c axes alternately aligned along the directions producing domain walls between the lamellae. An internal-friction (delta) feature below T/sub m/ is attributed to stress-induced domain-wall motion. The magnitude of the friction increases as temperature is lowered below T/sub m/ as (1-c/a) increases, and behaves as (1-c/a) 2 from T/sub m/ down to the superconducting critical temperature where the increasing tetragonality is inhibited. The effect of strain in the lattice is to decrease the domain-wall internal friction, but not affect T/sub m/. Neutron-induced disorder and the addition of some third-elements in alloying decrease both delta and T/sub m/, with some elements reducing only the former. Less than 1 at. % H is seen to completely suppress both delta and T/sub m. Martensitically transformed V 2 Zr demonstrates low-temperature internal-friction and modulus behavior consists with easy β/m wall motion relative to the easy m/m motion of the A15's. For the V 2 Zr, a peak in delta is observed, qualitatively in agreement with expected β/m wall motion

  1. Dispersion of complex dielectric constant and electronic characteristics of the compounds Nb-Al and Nb-Ge with A15 structure

    International Nuclear Information System (INIS)

    Kuzmichev, N.D.; Levchenko, I.S.; Motulevich, G.P.

    1989-01-01

    This paper reports that the dispersions of complex dielectric constant of the compounds Nb-Al and Nb-Ge with A15 structure, used for determination of electronic characteristics and their variations with temperature, are measured in the 0.177-3.1 eV spectral interval at 295 and 670 K. The squares of the plasma frequencies ω 2 p of conduction electrons are obtained. In both compounds ω 2 p ∼ 19 eV 2 , which is 3.2 times less than for niobium. In this spectral interval, Nb-Al has four interband transition zones at 0.2, 0.35, 1.45, and 3.1 eV, while Nb-Ge has five such bands: 0.21, 0.32, 0.48, 0.95 and 2.0 eV. As the temperature increases ω 2 p of conduction electrons increases somewhat more than for usual metals (in both compounds), and the decrease in the analogous characteristic in the long-wave band for Nb-Ge is unusually great, preserving the sum of the changes, and there is also a significant decrease in the width of the long-wave band. These anomalies can be explained by thermal transfer of electrons from the base state of the long-wave band to the conduction band

  2. Electronic structure, superconductivity, and spin fluctuations in the A15 compounds A3B: A = V, Nb; B = Ir,Pt,Au

    International Nuclear Information System (INIS)

    Jarlborg, T.; Junod, A.; Peter, M.

    1983-01-01

    The electronic structure of six A15 compounds V 3 Ir, V 3 Pt, V 3 Au, Nb 3 Ir, Nb 3 Pt, and Nb 3 Au has been determined by means of self-consistent semirelativistic linear muffin-tin orbital band calculations. Parameters related to superconductivity such as electron-phonon coupling, transition temperature, electronic specific heat, and magnetic exchange enhancement are derived from the electronic-structure results. Generally the results obtained agree well with experimental values, with the exception of Nb 3 Pt and V 3 Au. In the former compound the density of states (DOS) has a sharp increase at E/sub F/ making the exact DOS value uncertain. In V 3 Au the high calculated T/sub c/ and the Stoner factor indicate that spin fluctuations may be limiting the T/sub c/. .AE

  3. Anti-plasmodial activity of Dicoma tomentosa (Asteraceae) and identification of urospermal A-15-O-acetate as the main active compound

    Science.gov (United States)

    2012-01-01

    Background Natural products could play an important role in the challenge to discover new anti-malarial drugs. In a previous study, Dicoma tomentosa (Asteraceae) was selected for its promising anti-plasmodial activity after a preliminary screening of several plants traditionally used in Burkina Faso to treat malaria. The aim of the present study was to further investigate the anti-plasmodial properties of this plant and to isolate the active anti-plasmodial compounds. Methods Eight crude extracts obtained from D. tomentosa whole plant were tested in vitro against two Plasmodium falciparum strains (3D7 and W2) using the p-LDH assay (colorimetric method). The Peters’ four-days suppressive test model (Plasmodium berghei-infected mice) was used to evaluate the in vivo anti-plasmodial activity. An in vitro bioguided fractionation was undertaken on a dichloromethane extract, using preparative HPLC and TLC techniques. The identity of the pure compound was assessed using UV, MS and NMR spectroscopic analysis. In vitro cytotoxicity against WI38 human fibroblasts (WST-1 assay) and haemolytic activity were also evaluated for extracts and pure compounds in order to check selectivity. Results The best in vitro anti-plasmodial results were obtained with the dichloromethane, diethylether, ethylacetate and methanol extracts, which exhibited a high activity (IC50 ≤ 5 μg/ml). Hot water and hydroethanolic extracts also showed a good activity (IC50 ≤ 15 μg/ml), which confirmed the traditional use and the promising anti-malarial potential of the plant. The activity was also confirmed in vivo for all tested extracts. However, most of the active extracts also exhibited cytotoxic activity, but no extract was found to display any haemolytic activity. The bioguided fractionation process allowed to isolate and identify a sesquiterpene lactone (urospermal A-15-O-acetate) as the major anti-plasmodial compound of the plant (IC50 < 1 μg/ml against both 3D7 and W2 strains). This was also

  4. Quinoline-Based Hybrid Compounds with Antimalarial Activity

    Directory of Open Access Journals (Sweden)

    Xhamla Nqoro

    2017-12-01

    Full Text Available The application of quinoline-based compounds for the treatment of malaria infections is hampered by drug resistance. Drug resistance has led to the combination of quinolines with other classes of antimalarials resulting in enhanced therapeutic outcomes. However, the combination of antimalarials is limited by drug-drug interactions. In order to overcome the aforementioned factors, several researchers have reported hybrid compounds prepared by reacting quinoline-based compounds with other compounds via selected functionalities. This review will focus on the currently reported quinoline-based hybrid compounds and their preclinical studies.

  5. Degradation of based EPDM dielectric compounds

    International Nuclear Information System (INIS)

    Galembeck, F.

    1988-01-01

    The stability of an EPDM compound used as power cables insulation was studied under various conditions of thermal stress. Changes in the dielectric and tensile strenght of the samples were found after the aging. Samples of the EPDM compound were analysed by spectroscopic (photoacoustic, IR) methods showing alterations in its components: Pb 3 O 4 is reduced to PbO and exsuded paraffin is oxidized. Methane is prevalent in the gaseous mixture released by the heated compound and analysed by Gas Chromatography. (author) [pt

  6. Three coordination compounds based on benzene tetracarboxylate ...

    Indian Academy of Sciences (India)

    YUNLONG WU

    nescence, considerable attention has been focused on the construction of coordination .... measurements were performed on ground powder samples at .... Figure 2. (a) Coordination environment of Co1 ion in compound 2. (b) Coordination.

  7. Modern materials based on refractory compounds

    International Nuclear Information System (INIS)

    Kosolapova, T.Ya.

    1979-01-01

    Discussed are the existing methods for synthesizing powders of binary refractory compounds and high-productivity techniques which hold promise as regards the manufacture of highly disperse and pure powders. Plasmochemical synthesis is shown to be an effective method for obtaining practically all carbides, nitrides and borides. A description is given of three main methods for obtaining single crystals of refractory compounds (TiN, TiC, ZrC, ZrB 2 , NbC) fairly perfect in structure and composition. These processes include deposition from vapour-gas phase, melting in arc plasma and crystallization from solutions in metallic melts. The advantages have been shown of the self-propagating high-temperature synthesis of refractory compounds, ensuring the manufacture of products, close in composition to stoichiometric ones simultaneously with forming of items. Mechanical, thermal, abrasive, and resistive characteristics of the above materials are presented

  8. APPROACH ON INTELLIGENT OPTIMIZATION DESIGN BASED ON COMPOUND KNOWLEDGE

    Institute of Scientific and Technical Information of China (English)

    Yao Jianchu; Zhou Ji; Yu Jun

    2003-01-01

    A concept of an intelligent optimal design approach is proposed, which is organized by a kind of compound knowledge model. The compound knowledge consists of modularized quantitative knowledge, inclusive experience knowledge and case-based sample knowledge. By using this compound knowledge model, the abundant quantity information of mathematical programming and the symbolic knowledge of artificial intelligence can be united together in this model. The intelligent optimal design model based on such a compound knowledge and the automatically generated decomposition principles based on it are also presented. Practically, it is applied to the production planning, process schedule and optimization of production process of a refining & chemical work and a great profit is achieved. Specially, the methods and principles are adaptable not only to continuous process industry, but also to discrete manufacturing one.

  9. The volatile compound BinBase mass spectral database.

    Science.gov (United States)

    Skogerson, Kirsten; Wohlgemuth, Gert; Barupal, Dinesh K; Fiehn, Oliver

    2011-08-04

    Volatile compounds comprise diverse chemical groups with wide-ranging sources and functions. These compounds originate from major pathways of secondary metabolism in many organisms and play essential roles in chemical ecology in both plant and animal kingdoms. In past decades, sampling methods and instrumentation for the analysis of complex volatile mixtures have improved; however, design and implementation of database tools to process and store the complex datasets have lagged behind. The volatile compound BinBase (vocBinBase) is an automated peak annotation and database system developed for the analysis of GC-TOF-MS data derived from complex volatile mixtures. The vocBinBase DB is an extension of the previously reported metabolite BinBase software developed to track and identify derivatized metabolites. The BinBase algorithm uses deconvoluted spectra and peak metadata (retention index, unique ion, spectral similarity, peak signal-to-noise ratio, and peak purity) from the Leco ChromaTOF software, and annotates peaks using a multi-tiered filtering system with stringent thresholds. The vocBinBase algorithm assigns the identity of compounds existing in the database. Volatile compound assignments are supported by the Adams mass spectral-retention index library, which contains over 2,000 plant-derived volatile compounds. Novel molecules that are not found within vocBinBase are automatically added using strict mass spectral and experimental criteria. Users obtain fully annotated data sheets with quantitative information for all volatile compounds for studies that may consist of thousands of chromatograms. The vocBinBase database may also be queried across different studies, comprising currently 1,537 unique mass spectra generated from 1.7 million deconvoluted mass spectra of 3,435 samples (18 species). Mass spectra with retention indices and volatile profiles are available as free download under the CC-BY agreement (http://vocbinbase.fiehnlab.ucdavis.edu). The BinBase

  10. The volatile compound BinBase mass spectral database

    Directory of Open Access Journals (Sweden)

    Barupal Dinesh K

    2011-08-01

    Full Text Available Abstract Background Volatile compounds comprise diverse chemical groups with wide-ranging sources and functions. These compounds originate from major pathways of secondary metabolism in many organisms and play essential roles in chemical ecology in both plant and animal kingdoms. In past decades, sampling methods and instrumentation for the analysis of complex volatile mixtures have improved; however, design and implementation of database tools to process and store the complex datasets have lagged behind. Description The volatile compound BinBase (vocBinBase is an automated peak annotation and database system developed for the analysis of GC-TOF-MS data derived from complex volatile mixtures. The vocBinBase DB is an extension of the previously reported metabolite BinBase software developed to track and identify derivatized metabolites. The BinBase algorithm uses deconvoluted spectra and peak metadata (retention index, unique ion, spectral similarity, peak signal-to-noise ratio, and peak purity from the Leco ChromaTOF software, and annotates peaks using a multi-tiered filtering system with stringent thresholds. The vocBinBase algorithm assigns the identity of compounds existing in the database. Volatile compound assignments are supported by the Adams mass spectral-retention index library, which contains over 2,000 plant-derived volatile compounds. Novel molecules that are not found within vocBinBase are automatically added using strict mass spectral and experimental criteria. Users obtain fully annotated data sheets with quantitative information for all volatile compounds for studies that may consist of thousands of chromatograms. The vocBinBase database may also be queried across different studies, comprising currently 1,537 unique mass spectra generated from 1.7 million deconvoluted mass spectra of 3,435 samples (18 species. Mass spectra with retention indices and volatile profiles are available as free download under the CC-BY agreement (http

  11. Assessment of the Wave Energy in the Black Sea Based on a 15-Year Hindcast with Data Assimilation

    Directory of Open Access Journals (Sweden)

    Liliana Rusu

    2015-09-01

    Full Text Available The principal target of the present work is to assess the wave energy potential in the Black Sea, identifying also some relevant energetic features and possible patterns. A wave prediction system based on the Simulating Waves Nearshore model (SWAN has been implemented and intensively tested in the entire sea basin. Moreover, considering an optimal interpolation technique, an assimilation scheme of the satellite data has been developed, leading to a visible improvement of the wave model predictions in terms of significant wave heights and, consequently, also in terms of wave power. Using this wave prediction system with data assimilation, simulations have been performed for a 15-year period (1999–2013. Considering the results of this 15-year wave hindcast, an analysis of the wave energy conditions in the basin of the Black Sea has been carried out. This provided a more comprehensive picture concerning the wave energy patterns in the coastal environment of the Black Sea focused on the average wave conditions that might be expected in this sea. Following the results presented, it can be concluded that the wave energy extraction in the Black Sea can become an issue of interest, especially from the perspective of the hybrid solutions.

  12. A fluorescence-based rapid screening assay for cytotoxic compounds

    International Nuclear Information System (INIS)

    Montoya, Jessica; Varela-Ramirez, Armando; Estrada, Abril; Martinez, Luis E.; Garza, Kristine; Aguilera, Renato J.

    2004-01-01

    A simple fluorescence-based assay was developed for the rapid screening of potential cytotoxic compounds generated by combinatorial chemistry. The assay is based on detection of nuclear green fluorescent protein (GFP) staining of a human cervical cancer cell line (HeLa) carrying an integrated histone H2B-GFP fusion gene. Addition of a cytotoxic compound to the HeLa-GFP cells results in the eventual degradation of DNA and loss of the GFP nuclear fluorescence. Using this assay, we screened 11 distinct quinone derivatives and found that several of these compounds were cytotoxic. These compounds are structurally related to plumbagin an apoptosis-inducing naphthoquinone isolated from Black Walnut. In order to determine the mechanism by which cell death was induced, we performed additional experiments with the most cytotoxic quinones. These compounds were found to induce morphological changes (blebbing and nuclear condensation) consistent with induction of apoptosis. Additional tests revealed that the cytotoxic compounds induce both necrotic and apoptotic modes of death

  13. Design of cinnamaldehyde amino acid Schiff base compounds based on the quantitative structure–activity relationship

    Science.gov (United States)

    Hui Wang; Mingyue Jiang; Shujun Li; Chung-Yun Hse; Chunde Jin; Fangli Sun; Zhuo Li

    2017-01-01

    Cinnamaldehyde amino acid Schiff base (CAAS) is a new class of safe, bioactive compounds which could be developed as potential antifungal agents for fungal infections. To design new cinnamaldehyde amino acid Schiff base compounds with high bioactivity, the quantitative structure–activity relationships (QSARs) for CAAS compounds against Aspergillus niger (A. niger) and...

  14. Epidemiology of granulomatosis with polyangiitis (Wegener's granulomatosis) in Northern Italy: a 15-year population-based study.

    Science.gov (United States)

    Catanoso, Mariagrazia; Macchioni, Pierluigi; Boiardi, Luigi; Manenti, Lucio; Tumiati, Bruno; Cavazza, Alberto; Luberto, Ferdinando; Pipitone, Nicolò; Salvarani, Carlo

    2014-10-01

    To investigate the epidemiology of granulomatosis with polyangiitis (GPA) over a 15-year period in a defined area of northern Italy. All patients with incident GPA diagnosed from January 1, 1995 to December 31, 2009 living in the Reggio Emilia area were identified by looking at computerized hospital discharge diagnoses, by contacting Reggio Emilia Hospital physicians and community-based specialists, and by checking the databases of the pathology and the laboratory departments and the Reggio Emilia district database for rare diseases. Patients were classified according to the European Medicines Agency (EMA) algorithm. Patients were followed up from the time of diagnosis until either their death or December 31, 2011. For each case, we identified 20 control subjects from the same geographic area matched for age and gender. A total of 18 patients (7 men and 11 women) with GPA were identified. The overall age- and sex-adjusted incidence rate (IR) was 2.4 per million (95% CI: 1.2-3.5). The mean annual IR increased from 1.7/million/year during 1995-1999 to 3.4 during 2005-2009. The highest IR occurred in females aged 70-79 years (13.5 per million; 95% CI: 5.0-30.0) and in males aged ≥ 80 years (14.9 per million; 95% CI: 2.5-49.4). The prevalence of GPA on December 31, 2009 was 34.3 per million (95% CI: 20.3-54.2). The point prevalence per million increased from 17.8 (95% CI: 7.7-35.1) in 1999 to 34.3 (95% CI: 20.3-54.2) in 2009. Survival among individuals with GPA was significantly reduced compared to that observed in the matched control population (p < 0.001). In the Italian population, GPA is very uncommon and GPA patients have reduced survival. Copyright © 2014 Elsevier Inc. All rights reserved.

  15. Synergy Maps: exploring compound combinations using network-based visualization.

    Science.gov (United States)

    Lewis, Richard; Guha, Rajarshi; Korcsmaros, Tamás; Bender, Andreas

    2015-01-01

    The phenomenon of super-additivity of biological response to compounds applied jointly, termed synergy, has the potential to provide many therapeutic benefits. Therefore, high throughput screening of compound combinations has recently received a great deal of attention. Large compound libraries and the feasibility of all-pairs screening can easily generate large, information-rich datasets. Previously, these datasets have been visualized using either a heat-map or a network approach-however these visualizations only partially represent the information encoded in the dataset. A new visualization technique for pairwise combination screening data, termed "Synergy Maps", is presented. In a Synergy Map, information about the synergistic interactions of compounds is integrated with information about their properties (chemical structure, physicochemical properties, bioactivity profiles) to produce a single visualization. As a result the relationships between compound and combination properties may be investigated simultaneously, and thus may afford insight into the synergy observed in the screen. An interactive web app implementation, available at http://richlewis42.github.io/synergy-maps, has been developed for public use, which may find use in navigating and filtering larger scale combination datasets. This tool is applied to a recent all-pairs dataset of anti-malarials, tested against Plasmodium falciparum, and a preliminary analysis is given as an example, illustrating the disproportionate synergism of histone deacetylase inhibitors previously described in literature, as well as suggesting new hypotheses for future investigation. Synergy Maps improve the state of the art in compound combination visualization, by simultaneously representing individual compound properties and their interactions. The web-based tool allows straightforward exploration of combination data, and easier identification of correlations between compound properties and interactions.

  16. Structure-Based Virtual Screening of Commercially Available Compound Libraries.

    Science.gov (United States)

    Kireev, Dmitri

    2016-01-01

    Virtual screening (VS) is an efficient hit-finding tool. Its distinctive strength is that it allows one to screen compound libraries that are not available in the lab. Moreover, structure-based (SB) VS also enables an understanding of how the hit compounds bind the protein target, thus laying ground work for the rational hit-to-lead progression. SBVS requires a very limited experimental effort and is particularly well suited for academic labs and small biotech companies that, unlike pharmaceutical companies, do not have physical access to quality small-molecule libraries. Here, we describe SBVS of commercial compound libraries for Mer kinase inhibitors. The screening protocol relies on the docking algorithm Glide complemented by a post-docking filter based on structural protein-ligand interaction fingerprints (SPLIF).

  17. Phosphorus-based compounds for EUV multilayer optics materials

    NARCIS (Netherlands)

    Medvedev, Viacheslav; Yakshin, Andrey; van de Kruijs, Robbert Wilhelmus Elisabeth; Bijkerk, Frederik

    2015-01-01

    We have evaluated the prospects of phosphorus-based compounds in extreme ultraviolet multilayer optics. Boron phosphide (BP) is suggested to be used as a spacer material in reflective multilayer optics operating just above the L-photoabsorption edge of P (λ ≈9.2 nm). Mo, Ag, Ru, Rh, and Pd were

  18. High-Tc Superconductors Based on FeAs Compounds

    CERN Document Server

    Izyumov, Yuri

    2010-01-01

    Physical properties and models of electronic structure are analyzed for a new class of high-TC superconductors which belong to iron-based layered compounds. Despite their variable chemical composition and differences in the crystal structure, these compounds possess similar physical characteristics, due to electron carriers in the FeAs layers and the interaction of these carriers with fluctuations of the magnetic order. A tremendous interest towards these materials is explained by the prospects of their practical use. In this monograph, a full picture of the formation of physical properties of these materials, in the context of existing theory models and electron structure studies, is given. The book is aimed at a broad circle of readers: physicists who study electronic properties of the FeAs compounds, chemists who synthesize them and specialists in the field of electronic structure calculations in solids. It is helpful not only to researchers active in the fields of superconductivity and magnetism, but also...

  19. Synthesis and anticonvulsant activity of certain chalcone based pyrazoline compounds

    Directory of Open Access Journals (Sweden)

    Sudhakara Rao Gerapati

    2015-09-01

    Full Text Available Convulsions are involuntary, violent, spasmodic and prolonged contractions of skeletal muscles. That means a patient may have epilepsy without convulsions and vice versa. Epilepsy is a common neurological abnormality affecting about 1% of the world population. The primary objectives of these synthesized compounds are to suppress seizures and provide neuroprotection by minimizing the effects from seizure attacks. Here some of the chalcones and chalcone based various pyrazolines were evaluated for anticonvulsant activity. Their structures have been elucidated on the basis of elemental analyses and spectroscopic studies (IR, 1H-NMR & Mass spectroscopy. A preliminary evaluation of the prepared compounds has indicated that some of them exhibit moderate to significant anticonvulsant activity compared to a diazepam standard1-3.  All compounds were tested for their anticonvulsant activity using maximal electroshock induced convulsions (MES in mice at a dose level of 4 mg/kg.b.w. The compounds  Ph1, Ph2 , Py2 ,Py3 and Py4 have shown  to  good anticonvulsant activity when doses are administered as 25mg/ kg.b.w  , reduced the phases of seizures severity and  found to be active and also  increased survival rate. Remaining compounds are less efficacious.

  20. Method of plasma etching Ga-based compound semiconductors

    Science.gov (United States)

    Qiu, Weibin; Goddard, Lynford L.

    2012-12-25

    A method of plasma etching Ga-based compound semiconductors includes providing a process chamber and a source electrode adjacent to the process chamber. The process chamber contains a sample comprising a Ga-based compound semiconductor. The sample is in contact with a platen which is electrically connected to a first power supply, and the source electrode is electrically connected to a second power supply. The method includes flowing SiCl.sub.4 gas into the chamber, flowing Ar gas into the chamber, and flowing H.sub.2 gas into the chamber. RF power is supplied independently to the source electrode and the platen. A plasma is generated based on the gases in the process chamber, and regions of a surface of the sample adjacent to one or more masked portions of the surface are etched to create a substantially smooth etched surface including features having substantially vertical walls beneath the masked portions.

  1. Isoniazid release from suppositories compounded with selected bases.

    Science.gov (United States)

    Hudson, Kristofer C; Asbill, C Scott; Webster, Andrew A

    2007-01-01

    There is an increasing need for an alternative route of isoniazid adminstration for prophylaxis and treatment of tuberculosis in children. The purpose of this study is to evaluate the in vitro release of isoniazid from extemporaneously compounded isoniazid suppositories with a goal of optimizing the suppository dosage form for this indication. Suppositories were compounded using three different base formulations (cocoa butter, Witepsol H15 Base F, and a combination of polyethylene glycols 3350, 1000, and 400). The release profiles of six compounded suppositories with isoniazid (100 mg) were tested with a United States Pharmacopeial Convention-approved dissolution apparatus. Isoniazid concentrations at predetermined time points were determined using high-performance liquid chromatographic analysis. The results show that drug release from the water-solutble base (mixed polyethylene glycols) was significantly greater than that from the lipophilic bases (cocoa butter and Witepsol H15). The percentage of isoniazid release form the polyethylene glycol suppository formulation (70 +/- 1.4 mg/mL) was greater than that from the cocoa butter (55 +/- 1.1 mg/mL) and Witepsol H15 Base F (18 +/- 0.36 mg/mL) suppository formulations.

  2. Chemical compound-based direct reprogramming for future clinical applications

    Science.gov (United States)

    Takeda, Yukimasa; Harada, Yoshinori; Yoshikawa, Toshikazu; Dai, Ping

    2018-01-01

    Recent studies have revealed that a combination of chemical compounds enables direct reprogramming from one somatic cell type into another without the use of transgenes by regulating cellular signaling pathways and epigenetic modifications. The generation of induced pluripotent stem (iPS) cells generally requires virus vector-mediated expression of multiple transcription factors, which might disrupt genomic integrity and proper cell functions. The direct reprogramming is a promising alternative to rapidly prepare different cell types by bypassing the pluripotent state. Because the strategy also depends on forced expression of exogenous lineage-specific transcription factors, the direct reprogramming in a chemical compound-based manner is an ideal approach to further reduce the risk for tumorigenesis. So far, a number of reported research efforts have revealed that combinations of chemical compounds and cell-type specific medium transdifferentiate somatic cells into desired cell types including neuronal cells, glial cells, neural stem cells, brown adipocytes, cardiomyocytes, somatic progenitor cells, and pluripotent stem cells. These desired cells rapidly converted from patient-derived autologous fibroblasts can be applied for their own transplantation therapy to avoid immune rejection. However, complete chemical compound-induced conversions remain challenging particularly in adult human-derived fibroblasts compared with mouse embryonic fibroblasts (MEFs). This review summarizes up-to-date progress in each specific cell type and discusses prospects for future clinical application toward cell transplantation therapy. PMID:29739872

  3. Investigations on Ce- and Yb-based intermetallic compounds

    International Nuclear Information System (INIS)

    Elenbaas, R.A.

    1980-01-01

    The author describes investigations on a number of cerium- and ytterbium-based intermetallic compounds and alloys, yielding a lot of experimental results which could not always be put in a quantitative picture. All experimental data are consistent with a single-ion behaviour, where the 4f state is more or less modified by the conduction electrons. In the investigated systems several different features of the magnetism of cerium atoms in metals were studied. (Auth.)

  4. Electrochemical properties of copper-based compounds with polyanion frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Mizuno, Yoshifumi; Hata, Shoma; Suzuki, Kota; Hirayama, Masaaki; Kanno, Ryoji, E-mail: kanno@echem.titech.ac.jp

    2016-03-15

    The copper-based polyanion compounds Li{sub 6}CuB{sub 4}O{sub 10} and Li{sub 2}CuP{sub 2}O{sub 7} were synthesized using a conventional solid-state reaction, and their electrochemical properties were determined. Li{sub 6}CuB{sub 4}O{sub 10} showed reversible capacity of 340 mA g{sup −1} at the first discharge–charge process, while Li{sub 2}CuP{sub 2}O{sub 7} showed large irreversible capacity and thus low charge capacity. Ex situ X-ray diffraction (XRD) and X-ray absorption near edge structure (XANES) measurements revealed that the electrochemical Li{sup +} intercalation/deintercalation reaction in Li{sub 6}CuB{sub 4}O{sub 10} occurred via reversible Cu{sup 2+}/Cu{sup +} reduction/oxidation reaction. These differences in their discharge/charge mechanisms are discussed based on the strength of the Cu–O covalency via their inductive effects. - Graphical abstract: Electrochemical properties for Cu-based polyanion compounds were investigated. The electrochemical reaction mechanisms are strongly affected by their Cu–O covalentcy. - Highlights: • Electrochemical properties of Cu-based polyanion compounds were investigated. • The Li{sup +} intercalation/deintercalation reaction progressed in Li{sub 6}CuB{sub 4}O{sub 10}. • The electrochemical displacement reaction progressed in Li{sub 2}CuP{sub 2}O{sub 7}. • The strength of Cu–O covalency affects the reaction mechanism.

  5. Nanostructured Polypyrrole-Based Ammonia and Volatile Organic Compound Sensors

    Directory of Open Access Journals (Sweden)

    Milena Šetka

    2017-03-01

    Full Text Available The aim of this review is to summarize the recent progress in the fabrication of efficient nanostructured polymer-based sensors with special focus on polypyrrole. The correlation between physico-chemical parameters, mainly morphology of various polypyrrole nanostructures, and their sensitivity towards selected gas and volatile organic compounds (VOC is provided. The different approaches of polypyrrole modification with other functional materials are also discussed. With respect to possible sensors application in medicine, namely in the diagnosis of diseases via the detection of volatile biomarkers from human breath, the sensor interaction with humidity is described as well. The major attention is paid to analytes such as ammonia and various alcohols.

  6. An approach to accidents modeling based on compounds road environments.

    Science.gov (United States)

    Fernandes, Ana; Neves, Jose

    2013-04-01

    The most common approach to study the influence of certain road features on accidents has been the consideration of uniform road segments characterized by a unique feature. However, when an accident is related to the road infrastructure, its cause is usually not a single characteristic but rather a complex combination of several characteristics. The main objective of this paper is to describe a methodology developed in order to consider the road as a complete environment by using compound road environments, overcoming the limitations inherented in considering only uniform road segments. The methodology consists of: dividing a sample of roads into segments; grouping them into quite homogeneous road environments using cluster analysis; and identifying the influence of skid resistance and texture depth on road accidents in each environment by using generalized linear models. The application of this methodology is demonstrated for eight roads. Based on real data from accidents and road characteristics, three compound road environments were established where the pavement surface properties significantly influence the occurrence of accidents. Results have showed clearly that road environments where braking maneuvers are more common or those with small radii of curvature and high speeds require higher skid resistance and texture depth as an important contribution to the accident prevention. Copyright © 2013 Elsevier Ltd. All rights reserved.

  7. Materials Chemistry and Performance of Silicone-Based Replicating Compounds.

    Energy Technology Data Exchange (ETDEWEB)

    Brumbach, Michael T.; Mirabal, Alex James; Kalan, Michael; Trujillo, Ana B; Hale, Kevin

    2014-11-01

    Replicating compounds are used to cast reproductions of surface features on a variety of materials. Replicas allow for quantitative measurements and recordkeeping on parts that may otherwise be difficult to measure or maintain. In this study, the chemistry and replicating capability of several replicating compounds was investigated. Additionally, the residue remaining on material surfaces upon removal of replicas was quantified. Cleaning practices were tested for several different replicating compounds. For all replicating compounds investigated, a thin silicone residue was left by the replica. For some compounds, additional inorganic species could be identified in the residue. Simple solvent cleaning could remove some residue.

  8. From crystal to compound: structure-based antimalarial drug discovery.

    Science.gov (United States)

    Drinkwater, Nyssa; McGowan, Sheena

    2014-08-01

    Despite a century of control and eradication campaigns, malaria remains one of the world's most devastating diseases. Our once-powerful therapeutic weapons are losing the war against the Plasmodium parasite, whose ability to rapidly develop and spread drug resistance hamper past and present malaria-control efforts. Finding new and effective treatments for malaria is now a top global health priority, fuelling an increase in funding and promoting open-source collaborations between researchers and pharmaceutical consortia around the world. The result of this is rapid advances in drug discovery approaches and technologies, with three major methods for antimalarial drug development emerging: (i) chemistry-based, (ii) target-based, and (iii) cell-based. Common to all three of these approaches is the unique ability of structural biology to inform and accelerate drug development. Where possible, SBDD (structure-based drug discovery) is a foundation for antimalarial drug development programmes, and has been invaluable to the development of a number of current pre-clinical and clinical candidates. However, as we expand our understanding of the malarial life cycle and mechanisms of resistance development, SBDD as a field must continue to evolve in order to develop compounds that adhere to the ideal characteristics for novel antimalarial therapeutics and to avoid high attrition rates pre- and post-clinic. In the present review, we aim to examine the contribution that SBDD has made to current antimalarial drug development efforts, covering hit discovery to lead optimization and prevention of parasite resistance. Finally, the potential for structural biology, particularly high-throughput structural genomics programmes, to identify future targets for drug discovery are discussed.

  9. Analyzing compound and project progress through multi-objective-based compound quality assessment.

    Science.gov (United States)

    Nissink, J Willem M; Degorce, Sébastien

    2013-05-01

    Compound-quality scoring methods designed to evaluate multiple drug properties concurrently are useful to analyze and prioritize output from drug-design efforts. However, formalized multiparameter optimization approaches are not widely used in drug design. We rank molecules synthesized in drug-discovery projects using simple and aggregated desirability functions reflecting medicinal chemistry 'rules'. Our quality score deals transparently with missing data, a key requirement in drug-hunting projects where data availability is often limited. We further estimate confidence in the interpretation of such a compound-quality measure. Scores and associated confidences provide systematic insight in the quality of emerging chemical equity. Tracking quality of synthetic output over time yields valuable insight into the progress of drug-design teams, with potential applications in risk and resource management of a drug portfolio.

  10. Volatile organic compounds discrimination based on dual mode detection

    Science.gov (United States)

    Yu, Yuanyuan; Wu, Enxiu; Chen, Yan; Feng, Zhihong; Zheng, Shijun; Zhang, Hao; Pang, Wei; Liu, Jing; Zhang, Daihua

    2018-06-01

    We report on a volatile organic compound (VOC) sensor that can provide concentration-independent signals toward target gases. The device is based on a dual-mode detection mechanism that can simultaneously record the mechanical (resonant frequency, f r) and electrical (current, I) responses of the same gas adsorption event. The two independent signals form a unique I–f r trace for each target VOC as the concentration varies. The mechanical response (frequency shift, Δf r) resulting from mass load on the device is directly related to the amount of surface adsorptions, while the electrical response (current variation, ΔI) is associated with charge transfer across the sensing interface and changes in carrier mobility. The two responses resulting from independent physical processes reflect intrinsic physical properties of each target gas. The ΔI–Δf r trace combined with the concentration dependent frequency (or current) signals can therefore be used to achieve target both recognition and quantification. The dual-mode device is designed and fabricated using standard complementary metal oxide semiconductor (CMOS) compatible processes. It exhibits consistent and stable performance in our tests with six different VOCs including ethanol, methanol, acetone, formaldehyde, benzene and hexane.

  11. Crystal growth iron based pnictide compounds; Kristallzuechtung eisenbasierter Pniktidverbindungen

    Energy Technology Data Exchange (ETDEWEB)

    Nacke, Claudia

    2012-11-15

    The present work is concerned with selected crystal growth method for producing iron-based superconductors. The first part of this work introduces significant results of the crystal growth of BaFe{sub 2}As{sub 2} and the cobalt-substituted compound Ba(Fe{sub 1-x}Co{sub x}){sub 2}As{sub 2} with x{sub Nom} = 0.025, 0.05, 0.07, 0.10 and 0.20. For this purpose a test procedure for the vertical Bridgman method was developed. The second part of this work contains substantial results for growing a crystal of LiFeAs and the nickel-substituted compound Li{sub 1-δ}Fe{sub 1-x}Ni{sub x}As with x{sub Nom} = 0.015, 0.025, 0.05, 0.06, 0.075 and 0.10. For this purpose a test procedure for the melt flow process has been developed successfully. [German] Die vorliegende Arbeit befasst sich mit ausgewaehlten Kristallzuechtungsverfahren zur Herstellung eisenbasierter Supraleiter. Der erste Teil dieser Arbeit fuehrt wesentliche Ergebnisse der Kristallzuechtung von BaFe{sub 2}As{sub 2} sowie der Cobalt-substituierten Verbindung Ba(Fe{sub 1-x}Co{sub x}){sub 2}As{sub 2} mit x{sub Nom} =0.025, 0.05, 0.07, 0.10 und 0.20 auf. Hierzu wurde eine Versuchsdurchfuehrung fuer das vertikale Bridgman-Verfahren konzipiert, mit welcher erfolgreich Kristalle dieser Zusammensetzungen gezuechtet wurden. Der zweite Teil dieser Arbeit enthaelt wesentliche Ergebnisse zur Kristallzuechtung von LiFeAs sowie der Nickel-substituierten Verbindung Li{sub 1-δ}Fe{sub 1-x}Ni{sub x}As mit x{sub Nom} = 0.015, 0.025, 0.05, 0.06, 0.075 und 0.10. Hierfuer wurde erfolgreich eine Versuchsdurchfuehrung fuer das Schmelzfluss-Verfahren entwickelt.

  12. Compounds in dictionary-based Cross-language information retrieval_revised

    Directory of Open Access Journals (Sweden)

    2002-01-01

    Full Text Available Compound words form an important part of natural language. From the cross-lingual information retrieval (CLIR point of view it is important that many natural languages are highly productive with compounds, and translation resources cannot include entries for all compounds. Also, compounds are often content bearing words in a sentence. In Swedish, German and Finnish roughly one tenth of the words in a text prepared for information retrieval purposes are compounds. Important research questions concerning compound handling in dictionary-based cross-language information retrieval are 1 compound splitting into components, 2 normalisation of components, 3 translation of components and 4 query structuring for compounds and their components in the target language. The impact of compound processing on the performance of the cross-language information retrieval process is evaluated in this study and the results indicate that the effect is clearly positive.

  13. Image-based compound profiling reveals a dual inhibitor of tyrosine kinase and microtubule polymerization

    OpenAIRE

    Tanabe, Kenji

    2016-01-01

    Small-molecule compounds are widely used as biological research tools and therapeutic drugs. Therefore, uncovering novel targets of these compounds should provide insights that are valuable in both basic and clinical studies. I developed a method for image-based compound profiling by quantitating the effects of compounds on signal transduction and vesicle trafficking of epidermal growth factor receptor (EGFR). Using six signal transduction molecules and two markers of vesicle trafficking, 570...

  14. Synthesis and Application of Polymeric Fluorescent Compounds Based on Coumarin

    Directory of Open Access Journals (Sweden)

    Guojun Liu

    2015-06-01

    Full Text Available In this work, a multifunctional yellowing inhibitor was synthesized by the Pechmann method. In order to obtain the target compound, 7-hydroxy-4-methyl coumarin was prepared by using the raw materials of resorcinol and ethyl acetoacetate, with toluene-p-sulfonic acid as the catalyst. New polymeric fluorescent compounds were synthesized by connecting the 7-hydroxy-4-methyl coumarin, the hindered amine light stabilizer 4-amion-2,2,6,6-tetramentylniperidine, and a series of polyethylene glycol segments into the same molecule with cyanuric chloride as a bridge. The structures of the synthesized molecules were confirmed by FT-IR, 1H NMR, and elemental analysis. The luminescent properties of the fluorescent compounds were studied by UV-vis spectroscopy and fluorescence spectroscopy. The integration effect between the fluorescent compounds and paper was tested by a scanning electron microscope. The light stability effect on the paper sheet was tested using an ultraviolet aging apparatus. The results indicate that the polymeric fluorescent compounds had a positive effect on the light stability of the high-yield pulp.

  15. Inquiry-Based Instruction of Compound Microscopy Using Simulated Paleobiogeography

    Science.gov (United States)

    Hodgson, Jay Y. S.; Mateer, Scott C.

    2015-01-01

    The compound microscope is an important tool in biology, and mastering it requires repetition. Unfortunately, introductory activities for students can be formulaic, and consequently, students are often unengaged and fail to develop the required experience to become proficient in microscopy. To engage students, increase repetition, and develop…

  16. Ternary alloys based on II-VI semiconductor compounds

    CERN Document Server

    Tomashyk, Vasyl; Shcherbak, Larysa

    2013-01-01

    Phase Equilibria in the Systems Based on ZnSSystems Based on ZnSeSystems Based on ZnTeSystems Based on CdSSystem Based on CdSeSystem Based on CdTeSystems Based on HgSSystems Based on HgSeSystems Based on HgTeIndexReferences appear at the end of each chapter.

  17. Self-association and infrared spectres of some heterocyclic compounds based on pyrrol in solid state

    International Nuclear Information System (INIS)

    Mulloev, N.; Nurulloev, M.; Narziev, B.N.

    1993-01-01

    Present article is devoted to self-association and infrared spectres of some heterocyclic compounds based on pyrrol in solid state. The study results of self-association specified by molecular hydrogen bonds of some heterocyclic compounds based on pyrrol on spectres of infrared absorption of stretching vibrations of N-H group were considered.

  18. Experimental development, 1D CFD simulation and energetic analysis of a 15 kw micro-CHP unit based on reciprocating internal combustion engine

    International Nuclear Information System (INIS)

    Muccillo, M.; Gimelli, A.

    2014-01-01

    Cogeneration is commonly recognized as one of the most effective solutions to achieve the increasingly stringent reduction in primary energy consumption and greenhouse emissions. This characteristic led to the adoption of specific directives promoting this technique. In addition, a strategic role in power reliability is recognized to distributed generation. The study and prototyping of cogeneration plants, therefore, has involved many research centres. This paper deals with energetic aspects of CHP referring to the study of a 15 kW micro-CHP plant based on a LPG reciprocating engine designed, built and grid connected. The plant consists of a heat recovery system characterized by a single water circuit recovering heat from exhaust gases, from engine coolant and from the energy radiated by the engine within the shell hosting the plant. Some tests were carried out at whole open throttle and the experimental data were collected. However it was needed to perform a 1D thermo-fluid dynamics simulation of the engine to completely characterize the micro-CHP. As the heat actually recovered depends on the user's thermal load, particularly from the required temperature's level, a comparison of the results for six types of users were performed: residential, hospital, office, commercial, sports, hotel. Both Italian legislative indexes IRE and LT were evaluated, as defined by A.E.E.G resolution n. 42/02 and subsequent updates, as well as the plant's total Primary Energy Saving. - Highlights: • This paper deals with energetic aspects of CHP referring to the study of a 15 kW micro-CHP plant. • The 15 kW micro-CHP plant is based on a GPL reciprocating engine designed, built and grid connected. • Some tests were carried out at whole open throttle and the experimental data were collected. • It was needed to perform a 1D thermo-fluid dynamics simulation of the engine to completely characterize the micro-CHP. • The analysed solution is particularly suited for

  19. Influence of atomic ordering on superconductivity and electric conductivity of A15 compounds with different valence electron density for heavy ion irradiated Nb3Al, Nb3Sn, Mo3Ge, Mo3Si and Mo-Re at low temperatures

    International Nuclear Information System (INIS)

    Lehmann, M.

    1981-01-01

    A15 compounds were studied using heavy ion Rutherford scattering, measurements of the transition temperature, electric conductivity and critical magnetic field. Radiation defects produced below 20 K by heavy ions are discussed, including anti-site-disorder effects. Annealing experiments were performed between 290 K and the transition temperature. The data are discussed in correlation with band structure effects and the theory of J. Appel (1976). (TW)

  20. Efficient fluorescent deep-blue and hybrid white emitting devices based on carbazole/benzimidazole compound

    KAUST Repository

    Yang, Xiaohui; Zheng, Shijun; Bottger, Rebecca; Chae, HyunSik; Tanaka, Takeshi; Li, Sheng; Mochizuki, Amane; Jabbour, Ghassan E.

    2011-01-01

    We report the synthesis, photophysics, and electrochemical characterization of carbazole/benzimidazole-based compound (Cz-2pbb) and efficient fluorescent deep-blue light emitting devices based on Cz-2pbb with the peak external quantum efficiency

  1. Advances in Base-Free Oxidation of Bio-Based Compounds on Supported Gold Catalysts

    Directory of Open Access Journals (Sweden)

    Robert Wojcieszak

    2017-11-01

    Full Text Available The oxidation of bio-based molecules in general, and of carbohydrates and furanics in particular, is a highly attractive process. The catalytic conversion of renewable compounds is of high importance. Acids and other chemical intermediates issued from oxidation processes have many applications related, especially, to food and detergents, as well as to pharmaceutics, cosmetics, and the chemical industry. Until now, the oxidation of sugars, furfural, or 5-hydroxymethylfurfural has been mainly conducted through biochemical processes or with strong inorganic oxidants. The use of these processes very often presents many disadvantages, especially regarding products separation and selectivity control. Generally, the oxidation is performed in batch conditions using an appropriate catalyst and a basic aqueous solution (pH 7–9, while bubbling oxygen or air through the slurry. However, there is a renewed interest in working in base-free conditions to avoid the production of salts. Actually, this gives direct access to different acids or diacids without laborious product purification steps. This review focuses on processes applying gold-based catalysts, and on the catalytic properties of these systems in the base-free oxidation of important compounds: C5–C6 sugars, furfural, and 5-hydroxymethylfurfural. A better understanding of the chemical and physical properties of the catalysts and of the operating conditions applied in the oxidation reactions is essential. For this reason, in this review we put emphasis on these most impacting factors.

  2. Translation of Japanese Noun Compounds at Super-Function Based MT System

    Science.gov (United States)

    Zhao, Xin; Ren, Fuji; Kuroiwa, Shingo

    Noun compounds are frequently encountered construction in nature language processing (NLP), consisting of a sequence of two or more nouns which functions syntactically as one noun. The translation of noun compounds has become a major issue in Machine Translation (MT) due to their frequency of occurrence and high productivity. In our previous studies on Super-Function Based Machine Translation (SFBMT), we have found that noun compounds are very frequently used and difficult to be translated correctly, the overgeneration of noun compounds can be dangerous as it may introduce ambiguity in the translation. In this paper, we discuss the challenges in handling Japanese noun compounds in an SFBMT system, we present a shallow method for translating noun compounds by using a word level translation dictionary and target language monolingual corpus.

  3. Building Asphalt Pavement with SBS-based Compound Added Using a Dry Process in Greenland

    DEFF Research Database (Denmark)

    Lee, Hosin; Kim, Yongjoo; Geisler, Nivi

    2009-01-01

    PMA where it is formulated to melt and blend with asphalt quickly during a batch mixing process. The main objectives of this study are to (1) build asphalt pavement using asphalt mixtures with SBS-based compound added using a “dry” process at the batch plant and (2) evaluate its performance under......-based compound seemed to affect the asphalt mix to become more flexible under the heavy loads. By adding SBS-based compound to asphalt mixtures using a “dry” process, it is expected that the pavement would become more resistant to rutting than a typical asphalt mixture used in Greenland while enduring its arctic...

  4. Radiation effects on II-VI compound-based detectors

    CERN Document Server

    Cavallini, A; Dusi, W; Auricchio, N; Chirco, P; Zanarini, M; Siffert, P; Fougeres, P

    2002-01-01

    The performance of room temperature CdTe and CdZnTe detectors exposed to a radiation source can be strongly altered by the interaction of the ionizing particles and the material. Up to now, few experimental data are available on the response of II-VI compound detectors to different types of radiation sources. We have carried out a thorough investigation on the effects of gamma-rays, neutrons and electron irradiation both on CdTe : Cl and Cd sub 0 sub . sub 9 Zn sub 0 sub . sub 1 Te detectors. We have studied the detector response after radiation exposure by means of dark current measurements and of quantitative spectroscopic analyses at low and medium energies. The deep traps present in the material have been characterized by means of PICTS (photo-induced current transient spectroscopy) analyses, which allow to determine the trap apparent activation energy and capture cross-section. The evolution of the trap parameters with increasing irradiation doses has been monitored for all the different types of radiati...

  5. Serum Albumin and Cerebro-cardiovascular Mortality During a 15-year Study in a Community-based Cohort in Tanushimaru, a Cohort of the Seven Countries Study.

    Science.gov (United States)

    Umeki, Yoko; Adachi, Hisashi; Enomoto, Mika; Fukami, Ako; Nakamura, Sachiko; Nohara, Yume; Nakao, Erika; Sakaue, Akiko; Tsuru, Tomoko; Morikawa, Nagisa; Fukumoto, Yoshihiro

    Objective There is little long-term data on the association between the serum albumin levels and mortality in community-based populations. We aimed to determine whether the serum albumin level is an independent risk factor for all-cause and cause-specific death in a community-based cohort study in Japan. Methods In 1999, we performed a periodic epidemiological survey over a 15-year period in a population of 1,905 healthy subjects (783 males, 1,122 females) who were older than 40 years of age and who resided in Tanushimaru, a rural community, in Japan. Over the course of the study, we periodically examined the blood chemistry of the study subjects, including their serum albumin levels. Their baseline serum albumin levels were categorized into quartiles. Results The baseline albumin levels were significantly associated with age (inversely), body mass index (BMI), diastolic blood pressure, lipid profiles [high density lipoprotein-cholesterol (HDL-c), low-density lipoprotein-cholesterol (LDL-c) and triglycerides] and estimated glomerular filtration rate (eGFR). After adjusting for confounders, a Cox proportional hazards regression analysis demonstrated that a low serum albumin level was an independent predictor of all-cause death [hazard ratio (HR): 0.39, 95% confidence interval (CI): 0.24-0.65], cancer death (HR: 0.43, 95% CI: 0.18-0.99), death from infection (HR: 0.21, 95% CI: 0.06-0.73) and cerebro-cardiovascular death (HR: 0.19, 95% CI: 0.06-0.63). The HRs for all-cause and cerebro-cardiovascular death in the highest quartile vs. the lowest quartile of albumin after adjusting for confounders were 0.59 (95%CI:0.39-0.88) and 0.15 (95%CI: 0.03-0.66), respectively. Conclusion The serum albumin level was thus found to be a predictor of all-cause and cerebro-cardiovascular death in a general population.

  6. Modelling of the Kinetics of Sulfure Compounds in Desulfurisation Processes Based on Industry Data of Plant

    Directory of Open Access Journals (Sweden)

    Krivtcova Nadezhda

    2016-01-01

    Full Text Available Modelling of sulfur compounds kinetics was performed, including kinetics of benzothiophene and dibenzothiophene homologues. Modelling is based on experimental data obtained from monitoring of industrial hydrotreating set. Obtained results include kinetic parameters of reactions.

  7. Modelling of the Kinetics of Sulfure Compounds in Desulfurisation Processes Based on Industry Data of Plant

    OpenAIRE

    Krivtsova, Nadezhda Igorevna; Tataurshikov, A.; Kotkova, Elena

    2016-01-01

    Modelling of sulfur compounds kinetics was performed, including kinetics of benzothiophene and dibenzothiophene homologues. Modelling is based on experimental data obtained from monitoring of industrial hydrotreating set. Obtained results include kinetic parameters of reactions.

  8. Comparative analysis of machine learning methods in ligand-based virtual screening of large compound libraries.

    Science.gov (United States)

    Ma, Xiao H; Jia, Jia; Zhu, Feng; Xue, Ying; Li, Ze R; Chen, Yu Z

    2009-05-01

    Machine learning methods have been explored as ligand-based virtual screening tools for facilitating drug lead discovery. These methods predict compounds of specific pharmacodynamic, pharmacokinetic or toxicological properties based on their structure-derived structural and physicochemical properties. Increasing attention has been directed at these methods because of their capability in predicting compounds of diverse structures and complex structure-activity relationships without requiring the knowledge of target 3D structure. This article reviews current progresses in using machine learning methods for virtual screening of pharmacodynamically active compounds from large compound libraries, and analyzes and compares the reported performances of machine learning tools with those of structure-based and other ligand-based (such as pharmacophore and clustering) virtual screening methods. The feasibility to improve the performance of machine learning methods in screening large libraries is discussed.

  9. Green chemistry approach to the synthesis of potentially bioactive aminobenzylated Mannich bases through active hydrogen compounds

    Directory of Open Access Journals (Sweden)

    S. L. VASOYA

    2005-10-01

    Full Text Available An efficient and high yield method for the synthesis of aminobenzylated Mannich bases is described. The synthesis occurs in aqueous medium at 0 ºC. The compounds show moderate antitubercular and antimicrobial activities.

  10. Determination of sulfur compounds in hydrotreated transformer base oil by potentiometric titration.

    Science.gov (United States)

    Chao, Qiu; Sheng, Han; Cheng, Xingguo; Ren, Tianhui

    2005-06-01

    A method was developed to analyze the distribution of sulfur compounds in model sulfur compounds by potentiometric titration, and applied to analyze hydrotreated transformer base oil. Model thioethers were oxidized to corresponding sulfoxides by tetrabutylammonium periodate and sodium metaperiodate, respectively, and the sulfoxides were titrated by perchloric acid titrant in acetic anhydride. The contents of aliphatic thioethers and total thioethers were then determined from that of sulfoxides in solution. The method was applied to determine the organic sulfur compounds in hydrotreated transformer base oil.

  11. Synthesis and optoelectronic characterization of some triphenylamine-based compounds containing strong acceptor substituents

    Energy Technology Data Exchange (ETDEWEB)

    Grigoras, Mircea, E-mail: grim@icmpp.ro; Ivan, Teofilia; Vacareanu, Loredana; Catargiu, Ana Maria; Tigoianu, Radu

    2014-09-15

    Three novel triphenylamine-based compounds containing strong electron acceptor groups have been synthesized and their comparative photophysical properties are presented. These compounds were obtained by a two-step method: (i) triphenylamine compounds with one, two and three phenylacetylene arms were synthesized by Sonogashira reaction between iodine-substituted triphenylamines and phenylacetylene, followed by (ii) post-modification of these electron-rich alkynes by addition of the strong electron acceptor, tetracyanoethylene. Characterization of all oligomers was made by FTIR, {sup 1}H-NMR, UV–vis and fluorescence spectroscopy. A batochromic shifting of the UV and photoluminescence maxima was observed with the increase of the acceptor group number. The electrochemical behavior was studied by cyclic voltammetry. The cyclic voltammograms have evidenced that triphenylamine-phenylacetylene compounds undergo only oxidation processes while compounds modified with tetracyanoethylene show both oxidation and reduction peaks associated with donor and acceptor groups, respectively. The donor–acceptor compounds coordinate metal ions (i.e., Hg{sup 2+} and Sn{sup 2+}) by cyano groups resulting in the decreasing of charge transfer band intensity, and they can be used as chemosensors. - Highlights: • Three triphenylamine-based ethynylene compounds were prepared by Sonogashira reaction. • Post-modification of ethynylene linkages by tetracyanethylene cycloaddition and retroconversion led to donor–acceptor compounds. • Photophysical properties of donor–acceptor oligomers were studied in different solvents.

  12. Accelerating Multiple Compound Comparison Using LINGO-Based Load-Balancing Strategies on Multi-GPUs.

    Science.gov (United States)

    Lin, Chun-Yuan; Wang, Chung-Hung; Hung, Che-Lun; Lin, Yu-Shiang

    2015-01-01

    Compound comparison is an important task for the computational chemistry. By the comparison results, potential inhibitors can be found and then used for the pharmacy experiments. The time complexity of a pairwise compound comparison is O(n (2)), where n is the maximal length of compounds. In general, the length of compounds is tens to hundreds, and the computation time is small. However, more and more compounds have been synthesized and extracted now, even more than tens of millions. Therefore, it still will be time-consuming when comparing with a large amount of compounds (seen as a multiple compound comparison problem, abbreviated to MCC). The intrinsic time complexity of MCC problem is O(k (2) n (2)) with k compounds of maximal length n. In this paper, we propose a GPU-based algorithm for MCC problem, called CUDA-MCC, on single- and multi-GPUs. Four LINGO-based load-balancing strategies are considered in CUDA-MCC in order to accelerate the computation speed among thread blocks on GPUs. CUDA-MCC was implemented by C+OpenMP+CUDA. CUDA-MCC achieved 45 times and 391 times faster than its CPU version on a single NVIDIA Tesla K20m GPU card and a dual-NVIDIA Tesla K20m GPU card, respectively, under the experimental results.

  13. Accelerating Multiple Compound Comparison Using LINGO-Based Load-Balancing Strategies on Multi-GPUs

    Directory of Open Access Journals (Sweden)

    Chun-Yuan Lin

    2015-01-01

    Full Text Available Compound comparison is an important task for the computational chemistry. By the comparison results, potential inhibitors can be found and then used for the pharmacy experiments. The time complexity of a pairwise compound comparison is O(n2, where n is the maximal length of compounds. In general, the length of compounds is tens to hundreds, and the computation time is small. However, more and more compounds have been synthesized and extracted now, even more than tens of millions. Therefore, it still will be time-consuming when comparing with a large amount of compounds (seen as a multiple compound comparison problem, abbreviated to MCC. The intrinsic time complexity of MCC problem is O(k2n2 with k compounds of maximal length n. In this paper, we propose a GPU-based algorithm for MCC problem, called CUDA-MCC, on single- and multi-GPUs. Four LINGO-based load-balancing strategies are considered in CUDA-MCC in order to accelerate the computation speed among thread blocks on GPUs. CUDA-MCC was implemented by C+OpenMP+CUDA. CUDA-MCC achieved 45 times and 391 times faster than its CPU version on a single NVIDIA Tesla K20m GPU card and a dual-NVIDIA Tesla K20m GPU card, respectively, under the experimental results.

  14. Pyrolysis mechanism of microalgae Nannochloropsis sp. based on model compounds and their interaction

    International Nuclear Information System (INIS)

    Wang, Xin; Tang, Xiaohan; Yang, Xiaoyi

    2017-01-01

    Highlights: • Pyrolysis experiments were conducted by model compounds of algal components. • Interaction affected little bio-crude yield of model compounds co-pyrolysis. • Some interaction pathways between microalgae components were recommended. • N-heterocyclic compounds were further pyrolysis products of Maillard reaction products. • Surfactant synthesis (lipid-amino acids and lipid-glucose) between algal components. - Abstract: Pyrolysis is one of important pathways to convert microalgae to liquid biofuels and key components of microalgae have different chemical composition and structure, which provides a barrier for large-scale microalgae-based liquid biofuel application. Microalgae component pyrolysis mechanism should be researched to optimal pyrolysis process parameters. In this study, single pyrolysis and co-pyrolysis of microalgal components (model compounds castor oil, soybean protein and glucose) were conducted to reveal interaction between them by thermogrametric analysis and bio-crude evaluation. Castor oil (model compound of lipid) has higher pyrolysis temperature than other model compounds and has the maximum contribution to bio-crude formation. Bio-crude from soybean protein has higher N-heterocyclic compounds as well as phenols, which could be important aromatic hydrocarbon source during biorefineries and alternative aviation biofuel production. Potential interaction pathways based on model compounds are recommended including further decomposition of Maillard reaction products (MRPs) and surfactant synthesis, which indicate that glucose played an important role on pyrolysis of microalgal protein and lipid components. The results should provide necessary information for microalgae pyrolysis process optimization and large-scale pyrolysis reactor design.

  15. Detection of polyaromatic compounds using antibody-based fiberoptics fluoroimmunosensors

    International Nuclear Information System (INIS)

    Vo-Dinh, T.; Tromberg, B.J.; Griffin, G.D.; Ambrose, K.R.; Sepaniak, M.J.; Alarie, J.P.

    1987-01-01

    In this work we have investigated the performance of an antibody-based fiberoptics sensor for the detection of the carcinogen benzo(a)pyrene and its DNA-adduct product BP-tetrol. The excellent sensitivity of this device - femtomole limits of detection for BP - illustrates that it has considerable potential to perform analyses of chemical and biological samples at trace levels in complex matrices. The results indicate that fiberoptics-based fluoroimmunosensors can be useful in a wide spectrum of biochemical and clinical analyses. 17 refs., 4 figs., 1 tab

  16. Detection of polyaromatic compounds using antibody-based fiberoptics fluoroimmunosensors

    Energy Technology Data Exchange (ETDEWEB)

    Vo-Dinh, T.; Tromberg, B.J.; Griffin, G.D.; Ambrose, K.R.; Sepaniak, M.J.; Alarie, J.P.

    1987-01-01

    In this work we have investigated the performance of an antibody-based fiberoptics sensor for the detection of the carcinogen benzo(a)pyrene and its DNA-adduct product BP-tetrol. The excellent sensitivity of this device - femtomole limits of detection for BP - illustrates that it has considerable potential to perform analyses of chemical and biological samples at trace levels in complex matrices. The results indicate that fiberoptics-based fluoroimmunosensors can be useful in a wide spectrum of biochemical and clinical analyses. 17 refs., 4 figs., 1 tab.

  17. Optimization of the solvent-based dissolution method to sample volatile organic compound vapors for compound-specific isotope analysis.

    Science.gov (United States)

    Bouchard, Daniel; Wanner, Philipp; Luo, Hong; McLoughlin, Patrick W; Henderson, James K; Pirkle, Robert J; Hunkeler, Daniel

    2017-10-20

    The methodology of the solvent-based dissolution method used to sample gas phase volatile organic compounds (VOC) for compound-specific isotope analysis (CSIA) was optimized to lower the method detection limits for TCE and benzene. The sampling methodology previously evaluated by [1] consists in pulling the air through a solvent to dissolve and accumulate the gaseous VOC. After the sampling process, the solvent can then be treated similarly as groundwater samples to perform routine CSIA by diluting an aliquot of the solvent into water to reach the required concentration of the targeted contaminant. Among solvents tested, tetraethylene glycol dimethyl ether (TGDE) showed the best aptitude for the method. TGDE has a great affinity with TCE and benzene, hence efficiently dissolving the compounds during their transition through the solvent. The method detection limit for TCE (5±1μg/m 3 ) and benzene (1.7±0.5μg/m 3 ) is lower when using TGDE compared to methanol, which was previously used (385μg/m 3 for TCE and 130μg/m 3 for benzene) [2]. The method detection limit refers to the minimal gas phase concentration in ambient air required to load sufficient VOC mass into TGDE to perform δ 13 C analysis. Due to a different analytical procedure, the method detection limit associated with δ 37 Cl analysis was found to be 156±6μg/m 3 for TCE. Furthermore, the experimental results validated the relationship between the gas phase TCE and the progressive accumulation of dissolved TCE in the solvent during the sampling process. Accordingly, based on the air-solvent partitioning coefficient, the sampling methodology (e.g. sampling rate, sampling duration, amount of solvent) and the final TCE concentration in the solvent, the concentration of TCE in the gas phase prevailing during the sampling event can be determined. Moreover, the possibility to analyse for TCE concentration in the solvent after sampling (or other targeted VOCs) allows the field deployment of the sampling

  18. Characterization and crystal structures of new Schiff base macrocyclic compounds

    Czech Academy of Sciences Publication Activity Database

    Khalaji, A.D.; Ghoran, S.H.; Pojarová, Michaela; Dušek, Michal

    2015-01-01

    Roč. 56, č. 7 (2015), s. 1410-1414 ISSN 0022-4766 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : synthesis * macrocyclic Schiff base * single crystal structure analysis * spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.536, year: 2015

  19. Molecular Recognition: Detection of Colorless Compounds Based on Color Change

    Science.gov (United States)

    Khalafi, Lida; Kashani, Samira; Karimi, Javad

    2016-01-01

    A laboratory experiment is described in which students measure the amount of cetirizine in allergy-treatment tablets based on molecular recognition. The basis of recognition is competition of cetirizine with phenolphthalein to form an inclusion complex with ß-cyclodextrin. Phenolphthalein is pinkish under basic condition, whereas it's complex form…

  20. The discovery of bioisoster compound for plumbagin using the knowledge-based rational method

    Science.gov (United States)

    Jeong, Seo Hee; Choi, Jung Sup; Ko, Young Kwan; Kang, Nam Sook

    2015-04-01

    Arabidopsis thaliana 7-Keto-8-AminoPelargonic Acid Synthase (AtKAPAS) is a crucial herbicide target, and AtKAPAS inhibitors are widely available in the agrochemical market. The herbicide plumbagin is known as a potent inhibitor for AtKAPAS but it is extremely toxic. In this study, we identified the metabolic site of plumbagin and also performed a similarity-based library analysis using 2D fingerprints and a docking study. Four compounds as virtual hits were derived from plumbagin. Treatment of Digitaria ciliaris with compound 2, one of four hit compounds, stunted the growth of leaves and the leaf tissue was desiccated or burned within three days. Thus, we expect that compound 2 will be developed as a new herbicide and additionally our strategy will provide helpful information for optimizing lead compounds.

  1. Rule-based Approach on Extraction of Malay Compound Nouns in Standard Malay Document

    Science.gov (United States)

    Abu Bakar, Zamri; Kamal Ismail, Normaly; Rawi, Mohd Izani Mohamed

    2017-08-01

    Malay compound noun is defined as a form of words that exists when two or more words are combined into a single syntax and it gives a specific meaning. Compound noun acts as one unit and it is spelled separately unless an established compound noun is written closely from two words. The basic characteristics of compound noun can be seen in the Malay sentences which are the frequency of that word in the text itself. Thus, this extraction of compound nouns is significant for the following research which is text summarization, grammar checker, sentiments analysis, machine translation and word categorization. There are many research efforts that have been proposed in extracting Malay compound noun using linguistic approaches. Most of the existing methods were done on the extraction of bi-gram noun+noun compound. However, the result still produces some problems as to give a better result. This paper explores a linguistic method for extracting compound Noun from stand Malay corpus. A standard dataset are used to provide a common platform for evaluating research on the recognition of compound Nouns in Malay sentences. Therefore, an improvement for the effectiveness of the compound noun extraction is needed because the result can be compromised. Thus, this study proposed a modification of linguistic approach in order to enhance the extraction of compound nouns processing. Several pre-processing steps are involved including normalization, tokenization and tagging. The first step that uses the linguistic approach in this study is Part-of-Speech (POS) tagging. Finally, we describe several rules-based and modify the rules to get the most relevant relation between the first word and the second word in order to assist us in solving of the problems. The effectiveness of the relations used in our study can be measured using recall, precision and F1-score techniques. The comparison of the baseline values is very essential because it can provide whether there has been an improvement

  2. Food processing strategies to enhance phenolic compounds bioaccessibility and bioavailability in plant-based foods.

    Science.gov (United States)

    Ribas-Agustí, Albert; Martín-Belloso, Olga; Soliva-Fortuny, Robert; Elez-Martínez, Pedro

    2017-06-13

    Phenolic compounds are important constituents of plant-based foods, as their presence is related to protective effects on health. To exert their biological activity, phenolic compounds must be released from the matrix during digestion in an absorbable form (bioaccessible) and finally absorbed and transferred to the bloodstream (bioavailable). Chemical structure and matrix interactions are some food-related factors that hamper phenolic compounds bioaccessibility and bioavailability, and that can be counteracted by food processing. It has been shown that food processing can induce chemical or physical modifications in food that enhance phenolic compounds bioaccessibility and bioavailability. These changes include: (i) chemical modifications into more bioaccessible and bioavailable forms; (ii) cleavage of covalent or hydrogen bonds or hydrophobic forces that attach phenolic compounds to matrix macromolecules; (iii) damaging microstructural barriers such as cell walls that impede the release from the matrix; and (iv) create microstructures that protect phenolic compounds until they are absorbed. Indeed, food processing can produce degradation of phenolic compounds, however, it is possible to counteract it by modulating the operating conditions in favor of increased bioaccessibility and bioavailability. This review compiles the current knowledge on the effects of processing on phenolic compounds bioaccessibility or bioavailability, while suggesting new guidelines in the search of optimal processing conditions as a step forward towards the design of healthier foods.

  3. Schiff bases derived from 1-aminoanthraquinone: a new class of analgesic compounds

    International Nuclear Information System (INIS)

    Fareed, G.; Rizwan, G.H.; Fareed, N.

    2017-01-01

    A series of Schiff bases 1-17 were synthesised by way of a facile condensation between 1-amino-anthraquinone with a variety of carbonyl compounds in the presence of a catalytic amount of dodeca-tungstosilicic acid/P 2O5 under solvent free conditions at room temperature. These were charachterised by1H- and 13C-NMR, LCMS, FTIR and elemental analyses. All the compounds were screened for their analgesic activity using hot plate thermal stimuli method at dose of 10 and 30 mg/kg. Diclofenac sodium was used as a reference drug. All the compounds at dose of 10 and 30 mg/kg body weight showed the significant (p<0.05) increase in latency time as compared to control (normal saline). Compound 5 showed excellent activity after 120 min of drug administration (10 mg/kg) of body weight. Compound 10 was found to be potent (10.48+-1.19s, 11.27+-1.2s and 10.24+-1.9s) at dose of 30 mg/kg at 30, 60 and 120 min, respectively when compared to the standard drug. Compound 6 (10.13+-0.4s) was also found to be an excellent analgesic compound at a dose of 30 mg/kg at 120 min. However, the studies on analgesic activity revealed that some of the target compounds may be strong candidates as an analgesic drug. (author)

  4. Sensitivity of energy-packed compounds based on superfine and nanoporous silicon to pulsed electrical treatments

    Energy Technology Data Exchange (ETDEWEB)

    Zegrya, G. G. [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation); Savenkov, G. G. [Saint-Petersburg State Engineering Institute (Technical University) (Russian Federation); Morozov, V. A. [Saint-Petersburg State University (Russian Federation); Zegrya, A. G.; Ulin, N. V., E-mail: Ulin@mail.ioffe.ru; Ulin, V. P. [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation); Lukin, A. A. [Saint-Petersburg State Engineering Institute (Technical University) (Russian Federation); Bragin, V. A.; Oskin, I. A. [AO Scientific Production Association Poisk (Russian Federation); Mikhailov, Yu. M. [Russian Academy of Sciences, Institute of Problems of Chemical Physics (Russian Federation)

    2017-04-15

    The sensitivity of an energy-packed compound based on nanoporous silicon and calcium perchlorate to a high-current electron beam is studied. The initiation of explosive transformations in a mixture of potassium picrate with a highly dispersed powder of boron-doped silicon by means of a high-voltage discharge is examined. It is shown that explosive transformation modes (combustion and explosion) appear in the energy-packed compound under study upon its treatment with an electron beam. A relationship is established between the explosive transformation modes and the density of the energy-packed compound and between the breakdown (initiation) voltage and the mass fraction of the silicon powder.

  5. Synthesis and Antimicrobial Activity of New Schiff Base Compounds Containing 2-Hydroxy-4-pentadecylbenzaldehyde Moiety

    Directory of Open Access Journals (Sweden)

    Gadada Naganagowda

    2014-01-01

    Full Text Available Various novel Schiff base compounds have been synthesized by reaction of 2-hydroxy-4-pentadecylbenzaldehyde with substituted benzothiophene-2-carboxylic acid hydrazide and different substituted aromatic or heterocyclic amines in the presence of acetic acid in ethanol. The structures of all these compounds were confirmed by elemental analysis, IR, 1H-NMR, 13C-NMR, and mass spectral data and have been screened for antibacterial and antifungal activity.

  6. Performance Evaluation of Frequency Transform Based Block Classification of Compound Image Segmentation Techniques

    Science.gov (United States)

    Selwyn, Ebenezer Juliet; Florinabel, D. Jemi

    2018-04-01

    Compound image segmentation plays a vital role in the compression of computer screen images. Computer screen images are images which are mixed with textual, graphical, or pictorial contents. In this paper, we present a comparison of two transform based block classification of compound images based on metrics like speed of classification, precision and recall rate. Block based classification approaches normally divide the compound images into fixed size blocks of non-overlapping in nature. Then frequency transform like Discrete Cosine Transform (DCT) and Discrete Wavelet Transform (DWT) are applied over each block. Mean and standard deviation are computed for each 8 × 8 block and are used as features set to classify the compound images into text/graphics and picture/background block. The classification accuracy of block classification based segmentation techniques are measured by evaluation metrics like precision and recall rate. Compound images of smooth background and complex background images containing text of varying size, colour and orientation are considered for testing. Experimental evidence shows that the DWT based segmentation provides significant improvement in recall rate and precision rate approximately 2.3% than DCT based segmentation with an increase in block classification time for both smooth and complex background images.

  7. Nanoscale Device Properties of Tellurium-based Chalcogenide Compounds

    Science.gov (United States)

    Dahal, Bishnu R.

    The great progress achieved in miniaturization of microelectronic devices has now reached a distinct bottleneck, as devices are starting to approach the fundamental fabrication and performance limit. Even if a major breakthrough is made in the fabrication process, these scaled down electronic devices will not function properly since the quantum effects can no longer be neglected in the nanoscale regime. Advances in nanotechnology and new materials are driving novel technologies for future device applications. Current microelectronic devices have the smallest feature size, around 10 nm, and the industry is planning to switch away from silicon technology in the near future. The new technology will be fundamentally different. There are several leading technologies based on spintronics, tunneling transistors, and the newly discovered 2-dimensional material systems. All of these technologies are at the research level, and are far from ready for use in making devices in large volumes. This dissertation will focus on a very promising material system, Te-based chalcogenides, which have potential applications in spintronics, thermoelectricity and topological insulators that can lead to low-power-consumption electronics. Very recently it was predicted and experimentally observed that the spin-orbit interaction in certain materials can lead to a new electronic state called topological insulating phase. The topological insulator, like an ordinary insulator, has a bulk energy gap separating the highest occupied electronic band from the lowest empty band. However, the surface states in the case of a three-dimensional or edge states in a two-dimensional topological insulator allow electrons to conduct at the surface, due to the topological character of the bulk wavefunctions. These conducting states are protected by time-reversal symmetry, and cannot be eliminated by defects or chemical passivation. The edge/surface states satisfy Dirac dispersion relations, and hence the physics

  8. Image-based compound profiling reveals a dual inhibitor of tyrosine kinase and microtubule polymerization.

    Science.gov (United States)

    Tanabe, Kenji

    2016-04-27

    Small-molecule compounds are widely used as biological research tools and therapeutic drugs. Therefore, uncovering novel targets of these compounds should provide insights that are valuable in both basic and clinical studies. I developed a method for image-based compound profiling by quantitating the effects of compounds on signal transduction and vesicle trafficking of epidermal growth factor receptor (EGFR). Using six signal transduction molecules and two markers of vesicle trafficking, 570 image features were obtained and subjected to multivariate analysis. Fourteen compounds that affected EGFR or its pathways were classified into four clusters, based on their phenotypic features. Surprisingly, one EGFR inhibitor (CAS 879127-07-8) was classified into the same cluster as nocodazole, a microtubule depolymerizer. In fact, this compound directly depolymerized microtubules. These results indicate that CAS 879127-07-8 could be used as a chemical probe to investigate both the EGFR pathway and microtubule dynamics. The image-based multivariate analysis developed herein has potential as a powerful tool for discovering unexpected drug properties.

  9. AFFINITY BIOSENSOR BASED ON SCREEN-PRINTED ELECTRODE MODIFIED WITH DNA FOR GENOTOXIC COMPOUNDS DETECTION

    Directory of Open Access Journals (Sweden)

    Bambang Kuswandi

    2010-06-01

    Full Text Available An electrochemical method for the detection of the genotoxic compounds using a DNA-modified electrode was developed. This electrode was successfully used for the electrochemical detection of genotoxic compounds in water samples. The electrochemical results clearly demonstrated that, the development is related to the molecular interaction between the surface-linked DNA obtained from calf thymus and the target compounds, such as pollutants, in order to develop a simple device for rapid screening of genotoxic compounds in environmental samples. The detection of such compounds was measured by their effect on the oxidation signal of the guanine peak of the DNA immobilised on the surface of carbon based Screen-Printed Electrode (SPE in disposable mode, and monitored by square-wave voltametric analysis. The DNA biosensor is able to detect known intercalating and groove-binding genotoxic compounds such as Dioxin, Bisphenol A, PCBs, and Phtalates. Application to real water samples is discussed and reported.   Keywords: electrochemical, screen-printed electrode, DNA biosensor, genotoxic compounds

  10. Coexistence of magnetism and superconductivity in the hole doped FeAs-based superconducting compound

    International Nuclear Information System (INIS)

    Lu, T.P.; Wu, C.C.; Chou, W.H.; Lan, M.D.

    2010-01-01

    The magnetic and superconducting properties of the Sm-doped FeAs-based superconducting compound were investigated under wide ranges of temperature and magnetic field. After the systematical magnetic ion substitution, the superconducting transition temperature decreases with increasing magnetic moment. The hysteresis loop of the La 0.87-x Sm x Sr 0.13 FeAsO sample shows a superconducting hysteresis and a paramagnetic background signal. The paramagnetic signal is mainly attributed to the Sm moments. The experiment demonstrates that the coexistence of magnetism and superconductivity in the hole doped FeAs-based superconducting compounds is possible. Unlike the electron doped FeAs-based superconducting compounds SmFeAsOF, the hole doped superconductivity is degraded by the substitution of La by Sm. The hole-doped and electron-doped sides are not symmetric.

  11. A new methodology based on ultrasonic attenuation to characterize dynamically recrystallized microstructure in a 15Cr-15Ni-2.2Mo-Ti modified austenitic stainless steel

    International Nuclear Information System (INIS)

    Mandal, S.; Kumar, A.; Sivaprasad, P.V.; Jayakumar, T.; Baldev Raj; Kumar, S.; Samajdar, I.

    2010-01-01

    In this study, a C-scan ultrasonic imaging system has been employed for imaging the microstructural variations during dynamic recrystallization (DRX) of a 15Cr-15Ni-2.2Mo-Ti modified austenitic stainless steel. Four specimens were forged at 1273 K for different strains in the range of 0.1-0.5. It has been observed that the specimen with 0.2 strain or lower did not show any variation in the amplitude of the first backwall echo. However, at and above 0.3 strain, a visible variation in the C-scan images has been observed. This variation has been attributed to the evolution of fine grains. The formation of fine grains, on the other hand, was related to DRX, as indicated by electron back scattered diffraction (EBSD). (author)

  12. Ligand efficiency based approach for efficient virtual screening of compound libraries.

    Science.gov (United States)

    Ke, Yi-Yu; Coumar, Mohane Selvaraj; Shiao, Hui-Yi; Wang, Wen-Chieh; Chen, Chieh-Wen; Song, Jen-Shin; Chen, Chun-Hwa; Lin, Wen-Hsing; Wu, Szu-Huei; Hsu, John T A; Chang, Chung-Ming; Hsieh, Hsing-Pang

    2014-08-18

    Here we report for the first time the use of fit quality (FQ), a ligand efficiency (LE) based measure for virtual screening (VS) of compound libraries. The LE based VS protocol was used to screen an in-house database of 125,000 compounds to identify aurora kinase A inhibitors. First, 20 known aurora kinase inhibitors were docked to aurora kinase A crystal structure (PDB ID: 2W1C); and the conformations of docked ligand were used to create a pharmacophore (PH) model. The PH model was used to screen the database compounds, and rank (PH rank) them based on the predicted IC50 values. Next, LE_Scale, a weight-dependant LE function, was derived from 294 known aurora kinase inhibitors. Using the fit quality (FQ = LE/LE_Scale) score derived from the LE_Scale function, the database compounds were reranked (PH_FQ rank) and the top 151 (0.12% of database) compounds were assessed for aurora kinase A inhibition biochemically. This VS protocol led to the identification of 7 novel hits, with compound 5 showing aurora kinase A IC50 = 1.29 μM. Furthermore, testing of 5 against a panel of 31 kinase reveals that it is selective toward aurora kinase A & B, with <50% inhibition for other kinases at 10 μM concentrations and is a suitable candidate for further development. Incorporation of FQ score in the VS protocol not only helped identify a novel aurora kinase inhibitor, 5, but also increased the hit rate of the VS protocol by improving the enrichment factor (EF) for FQ based screening (EF = 828), compared to PH based screening (EF = 237) alone. The LE based VS protocol disclosed here could be applied to other targets for hit identification in an efficient manner. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  13. A new feedback image encryption scheme based on perturbation with dynamical compound chaotic sequence cipher generator

    Science.gov (United States)

    Tong, Xiaojun; Cui, Minggen; Wang, Zhu

    2009-07-01

    The design of the new compound two-dimensional chaotic function is presented by exploiting two one-dimensional chaotic functions which switch randomly, and the design is used as a chaotic sequence generator which is proved by Devaney's definition proof of chaos. The properties of compound chaotic functions are also proved rigorously. In order to improve the robustness against difference cryptanalysis and produce avalanche effect, a new feedback image encryption scheme is proposed using the new compound chaos by selecting one of the two one-dimensional chaotic functions randomly and a new image pixels method of permutation and substitution is designed in detail by array row and column random controlling based on the compound chaos. The results from entropy analysis, difference analysis, statistical analysis, sequence randomness analysis, cipher sensitivity analysis depending on key and plaintext have proven that the compound chaotic sequence cipher can resist cryptanalytic, statistical and brute-force attacks, and especially it accelerates encryption speed, and achieves higher level of security. By the dynamical compound chaos and perturbation technology, the paper solves the problem of computer low precision of one-dimensional chaotic function.

  14. Evaluating the mutagenic potential of aerosol organic compounds using informatics-based screening

    Science.gov (United States)

    Decesari, Stefano; Kovarich, Simona; Pavan, Manuela; Bassan, Arianna; Ciacci, Andrea; Topping, David

    2018-02-01

    Whilst general policy objectives to reduce airborne particulate matter (PM) health effects are to reduce exposure to PM as a whole, emerging evidence suggests that more detailed metrics associating impacts with different aerosol components might be needed. Since it is impossible to conduct toxicological screening on all possible molecular species expected to occur in aerosol, in this study we perform a proof-of-concept evaluation on the information retrieved from in silico toxicological predictions, in which a subset (N = 104) of secondary organic aerosol (SOA) compounds were screened for their mutagenicity potential. An extensive database search showed that experimental data are available for 13 % of the compounds, while reliable predictions were obtained for 82 %. A multivariate statistical analysis of the compounds based on their physico-chemical, structural, and mechanistic properties showed that 80 % of the compounds predicted as mutagenic were grouped into six clusters, three of which (five-membered lactones from monoterpene oxidation, oxygenated multifunctional compounds from substituted benzene oxidation, and hydroperoxides from several precursors) represent new candidate groups of compounds for future toxicological screenings. These results demonstrate that coupling model-generated compositions to in silico toxicological screening might enable more comprehensive exploration of the mutagenic potential of specific SOA components.

  15. Check specific compounds lyrics Saeb and Biddle, based on syntactic and semantic core composition

    Directory of Open Access Journals (Sweden)

    khodabakhsh asadollahi

    2016-02-01

    Full Text Available Saebe Tabrizi and Bidele Dehlavi of the most famous poets in Hindi, which each in turn, the Iranian branch and Hindi Hindi style, the lyrics have been changed in this period. Most scholars who have studied the poetry Biddle to research, Specific compounds as one of the most important factors in a monopoly ambiguity Biddle poetry and in the making and meaning of these compounds have less reflection. Here are the lyrics to rely on dictionary and Biddle, the Iranian branch of specific compounds in both Hindi and Hindi poetry style is investigated. Combining both his first two exocentric and endocentric compounds is assorted, Based on Syntactic relations, various models of deep structure and composition relationships is presented. Saeb specific compounds and Biddle in deep syntactic relations as diverse as the relationship between the finite, nominative, accusative, amendment and so on.The semantic structure, certain combinations of the two poets more varied combinations are commonplace in standard language, so that some of the compounds exist in terms of meaning in language

  16. Metabolomics-Based Screening of Biofilm-Inhibitory Compounds against Pseudomonas aeruginosa from Burdock Leaf

    Directory of Open Access Journals (Sweden)

    Zaixiang Lou

    2015-09-01

    Full Text Available Screening of anti-biofilm compounds from the burdock leaf based on metabolomics is reported here. The crystal violet assay indicated 34% ethanol elution fraction of burdock leaf could completely inhibit biofilm formation of Pseudomonas aeruginosa at 1 mg·mL−1. Then, the chemical composition of burdock leaf fraction was analyzed by ultra-performance liquid chromatography-mass spectrometry (UPLC-MS and 11 active compounds (chlorogenic acid, caffeic acid, p-coumaric acid, quercetin, ursolic acid, rutin, cynarin, luteolin, crocin, benzoic acid, and Tenacissoside I were identified. Lastly, UPLC-MS analysis was employed to obtain the metabolic fingerprints of burdock leaf fractions before and after inhibiting the biofilm of Pseudomonas aeruginosa. The metabolic fingerprints were transformed to data, analyzed with PLS-DA (partial least squares discriminant analysis and the peaks whose area was significantly changed were found out. Thus, 81 compounds were screened as potential anti-biofilm ingredients. Among them, rutin, ursolic acid, caffeic acid, p-coumaric acid and quercetin were identified and confirmed as the main anti-biofilm compounds in burdock leaf. The study provided basic anti-biofilm profile data for the compounds in burdock leaf, as well as provided a convenient method for fast screening of anti-biofilm compounds from natural plants.

  17. Recycling of Gamma Irradiated Inner Tubes in Butyl Based Rubber Compound

    International Nuclear Information System (INIS)

    Karaagac, B.

    2006-01-01

    Crosslinked elastomeric materials, such as tyres are of great challenge concerning the environmental and ecological reasons. Ionizing radiation seems to offer unique opportunities to tackle the problem of recycling of polymers and rubbers on account of its ability to cause chain scission and/or cross-linking of polymeric materials. There is only limited amount of work reported on the irradiation-induced degradation of rubbers. Unlike the majority of the elastomers with high levels of unsaturation, butyl rubber exhibits significant degradation by ionizing radiation action. In this study, recycling of gamma irradiated inner tubes made of butyl rubber in butyl based rubber compounds was studied. Used inner tubes were irradiated with gamma rays in air at 100 and 120 kGy absorbed doses. The compatibility of irradiated inner tubes with virgin butyl rubber was first investigated. Gamma irradiated inner tube wastes were replaced with butyl rubber up to 15 phr in the compound recipe. Similar recipes were also prepared by using the same quantity of commercial butyl rubber crumbs devulcanized by conventional methods. The rheological and mechanical properties and carbon black dispersion degree for both types of compounds prepared by using inner tubes scraps and commercial butyl crumbs were measured and were compared to the values of virgin butyl rubber compound. It is well known that mechanical properties are deteriorated when rubber crumb is added to the virgin compound. It was observed that the decrease in the mechanical properties was much lower for the compounds prepared from the tubes irradiated at 120 kGy than irradiated at 100 kGy. The better mechanical properties were obtained for the compounds prepared by recycling of irradiated inner tubes at 120 kGy than the compounds prepared by using commercial butyl crumbs. Almost similar carbon black distributions were observed for the all compounds studied. It has been concluded that gamma irradiated inner tubes are compatible

  18. Contact-based ligand-clustering approach for the identification of active compounds in virtual screening

    Directory of Open Access Journals (Sweden)

    Mantsyzov AB

    2012-09-01

    Full Text Available Alexey B Mantsyzov,1 Guillaume Bouvier,2 Nathalie Evrard-Todeschi,1 Gildas Bertho11Université Paris Descartes, Sorbonne, Paris, France; 2Institut Pasteur, Paris, FranceAbstract: Evaluation of docking results is one of the most important problems for virtual screening and in silico drug design. Modern approaches for the identification of active compounds in a large data set of docked molecules use energy scoring functions. One of the general and most significant limitations of these methods relates to inaccurate binding energy estimation, which results in false scoring of docked compounds. Automatic analysis of poses using self-organizing maps (AuPosSOM represents an alternative approach for the evaluation of docking results based on the clustering of compounds by the similarity of their contacts with the receptor. A scoring function was developed for the identification of the active compounds in the AuPosSOM clustered dataset. In addition, the AuPosSOM efficiency for the clustering of compounds and the identification of key contacts considered as important for its activity, were also improved. Benchmark tests for several targets revealed that together with the developed scoring function, AuPosSOM represents a good alternative to the energy-based scoring functions for the evaluation of docking results.Keywords: scoring, docking, virtual screening, CAR, AuPosSOM

  19. Influence of Element Substitution on Corrosion Behavior of Bi2Te3-Based Compounds

    Science.gov (United States)

    Kohri, Hitoshi; Yagasaki, Takayoshi

    2018-02-01

    Atmospheric water may condense on the surface of Bi2Te3-based compounds constituting the Peltier module, depending on the operating environment used. In the stage of disposal, Bi2Te3-based compounds may come into contact with water in waste disposal sites. There are very few publications about the influence of condensed water on Peltier modules. Bi2Te3-Sb2Te3 or Bi2Te3-Bi2Se3 pseudo binary system compounds are used as p-type material or n-type material, respectively. The lattice distortion will be induced in the crystal of Bi2Te3-based compounds by element substitution due to the reduction in their thermal conductivity. However, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds remains unclear. In this study, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds with practical compositions has been investigated. Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 was prepared by the vertical Bridgman method. The electrochemical properties at room temperature were evaluated by cyclic voltammetry in a standard three-electrode cell. The working electrolyte was a naturally aerated 0.6 or 3.0 mass% NaCl solution. From the tendency for corrosion potential for all the samples, the corrosion sensitivity of ternary compounds was slightly higher than that of binary compounds. From the trend of current density, it was found that Bi0.5Sb1.5Te3 had a corrosion resistance intermediate between Bi2Te3 and Sb2Te3. On the other hand, corrosion resistance was affected despite a small amount of Se substitution, and the corrosion resistance of Bi2Te2.85Se0.15 was close to or lower than that of Bi2Se3. From the observation results of the corrosion products, the trends of morphology and composition of corrosion products for Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 were consistent with those of Sb2Te3 or Bi2Se3, respectively. From the results of x-ray photoelectron spectroscopy for the electrolyte after testing, the possibility that a

  20. Influence of Element Substitution on Corrosion Behavior of Bi2Te3-Based Compounds

    Science.gov (United States)

    Kohri, Hitoshi; Yagasaki, Takayoshi

    2018-06-01

    Atmospheric water may condense on the surface of Bi2Te3-based compounds constituting the Peltier module, depending on the operating environment used. In the stage of disposal, Bi2Te3-based compounds may come into contact with water in waste disposal sites. There are very few publications about the influence of condensed water on Peltier modules. Bi2Te3-Sb2Te3 or Bi2Te3-Bi2Se3 pseudo binary system compounds are used as p-type material or n-type material, respectively. The lattice distortion will be induced in the crystal of Bi2Te3-based compounds by element substitution due to the reduction in their thermal conductivity. However, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds remains unclear. In this study, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds with practical compositions has been investigated. Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 was prepared by the vertical Bridgman method. The electrochemical properties at room temperature were evaluated by cyclic voltammetry in a standard three-electrode cell. The working electrolyte was a naturally aerated 0.6 or 3.0 mass% NaCl solution. From the tendency for corrosion potential for all the samples, the corrosion sensitivity of ternary compounds was slightly higher than that of binary compounds. From the trend of current density, it was found that Bi0.5Sb1.5Te3 had a corrosion resistance intermediate between Bi2Te3 and Sb2Te3. On the other hand, corrosion resistance was affected despite a small amount of Se substitution, and the corrosion resistance of Bi2Te2.85Se0.15 was close to or lower than that of Bi2Se3. From the observation results of the corrosion products, the trends of morphology and composition of corrosion products for Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 were consistent with those of Sb2Te3 or Bi2Se3, respectively. From the results of x-ray photoelectron spectroscopy for the electrolyte after testing, the possibility that a

  1. Hidden in Plain Sight: Subtle Effects of the 8-Oxoguanine Lesion on the Structure, Dynamics, and Thermodynamics of a 15-Base-Pair Oligodeoxynucleotide Duplex†

    Science.gov (United States)

    Crenshaw, Charisse M.; Wade, Jacqueline E.; Arthanari, Haribabu; Frueh, Dominique; Lane, Benjamin F.; Núñez, Megan E.

    2011-01-01

    The base lesion 8-oxoguanine is formed readily by oxidation of DNA, potentially leading to G→T transversion mutations. Despite the apparent similarity of 8-oxoguanine-cytosine base pairs to normal guanine-cytosine base pairs, cellular base excision repair systems effectively recognize the lesion base. Here we apply several techniques to examine a single 8-oxoguanine lesion at the center of a nonpalindromic 15-mer duplex oligonucleotide in an effort to determine what, if anything, distinguishes an 8-oxoguanine-cytosine base pair from a normal base pair. The lesion duplex is globally almost indistinguishable from the unmodified parent duplex using CD spectroscopy and UV melting thermodynamics. The DNA mismatch-detecting photocleavage agent Rh(bpy)2chrysi3+ cleaves only weakly and nonspecifically, revealing that the 8oxoG-C pair is locally stable at the level of the individual base pairs. NMR spectra are also consistent with a well-conserved B-form duplex structure. In the 2D NOESY spectra, base-sugar and imino-imino crosspeaks are strikingly similar between parent and lesion duplexes. Changes in chemical shift due to the 8oxoG lesion are localized to its complementary cytosine and to the 2–3 base pairs immediately flanking the lesion on the lesion strand. Residues further removed from the lesion are shown to be unperturbed by its presence. Notably, imino exchange experiments indicate that the 8-oxoguanine-cytosine pair is strong and stable, with an apparent equilibrium constant for opening equal to that of other internal guanine-cytosine base pairs, on the order of 10−6. This collection of experiments shows that the 8-oxoguanine-cytosine base pair is incredibly stable and similar to the native pair. PMID:21902242

  2. Chiral halogenated Schiff base compounds: green synthesis, anticancer activity and DNA-binding study

    Science.gov (United States)

    Ariyaeifar, Mahnaz; Amiri Rudbari, Hadi; Sahihi, Mehdi; Kazemi, Zahra; Kajani, Abolghasem Abbasi; Zali-Boeini, Hassan; Kordestani, Nazanin; Bruno, Giuseppe; Gharaghani, Sajjad

    2018-06-01

    Eight enantiomerically pure halogenated Schiff base compounds were synthesized by reaction of halogenated salicylaldehydes with 3-Amino-1,2-propanediol (R or S) in water as green solvent at ambient temperature. All compounds were characterized by elemental analyses, NMR (1H and 13C), circular dichroism (CD) and FT-IR spectroscopy. FS-DNA binding studies of these compounds carried out by fluorescence quenching and UV-vis spectroscopy. The obtained results revealed that the ligands bind to DNA as: (Rsbnd ClBr) > (Rsbnd Cl2) > (Rsbnd Br2) > (Rsbnd I2) and (Ssbnd ClBr) > (Ssbnd Cl2) > (Ssbnd Br2) > (Ssbnd I2), indicating the effect of halogen on binding constant. In addition, DNA-binding constant of the Ssbnd and R-enantiomers are different from each other. The ligands can form halogen bonds with DNA that were confirmed by molecular docking. This method was also measured the bond distances and bond angles. The study of obtained data can have concluded that binding affinity of the ligands to DNA depends on strength of halogen bonds. The potential anticancer activity of ligands were also evaluated on MCF-7 and HeLa cancer cell lines by using MTT assay. The results showed that the anticancer activity and FS-DNA interaction is significantly dependent on the stereoisomers of Schiff base compounds as R-enantiomers displayed significantly higher activity than S-enantiomers. The molecular docking was also used to illustrate the specific DNA-binding of synthesized compounds and groove binding mode of DNA interaction was proposed for them. In addition, molecular docking results indicated that there are three types of bonds (Hsbnd and X-bond and hX-bond) between synthesized compounds and base pairs of DNA.

  3. Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds

    Science.gov (United States)

    Seko, Atsuto; Hayashi, Hiroyuki; Kashima, Hisashi; Tanaka, Isao

    2018-01-01

    Chemically relevant compositions (CRCs) and atomic arrangements of inorganic compounds have been collected as inorganic crystal structure databases. Machine learning is a unique approach to search for currently unknown CRCs from vast candidates. Herein we propose matrix- and tensor-based recommender system approaches to predict currently unknown CRCs from database entries of CRCs. Firstly, the performance of the recommender system approaches to discover currently unknown CRCs is examined. A Tucker decomposition recommender system shows the best discovery rate of CRCs as the majority of the top 100 recommended ternary and quaternary compositions correspond to CRCs. Secondly, systematic density functional theory (DFT) calculations are performed to investigate the phase stability of the recommended compositions. The phase stability of the 27 compositions reveals that 23 currently unknown compounds are newly found to be stable. These results indicate that the recommender system has great potential to accelerate the discovery of new compounds.

  4. Leaching characteristics of calcium-based compounds in MSWI Residues: From the viewpoint of clogging risk.

    Science.gov (United States)

    Xia, Yi; Zhang, Hua; Phoungthong, Khamphe; Shi, Dong-Xiao; Shen, Wen-Hui; Shao, Li-Ming; He, Pin-Jing

    2015-08-01

    Leachate collection system (LCS) clogging caused by calcium precipitation would be disadvantageous to landfill stability and operation. Meanwhile, calcium-based compounds are the main constituents in both municipal solid waste incineration bottom ash (MSWIBA) and stabilized air pollution control residues (SAPCR), which would increase the risk of LCS clogging once these calcium-rich residues were disposed in landfills. The leaching behaviors of calcium from the four compounds and municipal solid waste incineration (MSWI) residues were studied, and the influencing factors on leaching were discussed. The results showed that pH was the crucial factor in the calcium leaching process. CaCO3 and CaSiO3 began leaching when the leachate pH decreased to less than 7 and 10, respectively, while Ca3(PO4)2 leached at pHleaching rate for the different calcium-based compounds is as follows: CaSiO3>Ca3(PO4)2>CaCO3. The calcium leaching from the MSWIBA and SAPCR separately started from pHleaching respectively, which was proven by the X-ray diffraction results. Based on the leaching characteristics of the different calcium compounds and the mineral phase of calcium in the incineration residues, simulated computation of their clogging potential was conducted, providing the theoretical basis for the risk assessment pertaining to LCS clogging in landfills. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. FilTer BaSe: A web accessible chemical database for small compound libraries.

    Science.gov (United States)

    Kolte, Baban S; Londhe, Sanjay R; Solanki, Bhushan R; Gacche, Rajesh N; Meshram, Rohan J

    2018-03-01

    Finding novel chemical agents for targeting disease associated drug targets often requires screening of large number of new chemical libraries. In silico methods are generally implemented at initial stages for virtual screening. Filtering of such compound libraries on physicochemical and substructure ground is done to ensure elimination of compounds with undesired chemical properties. Filtering procedure, is redundant, time consuming and requires efficient bioinformatics/computer manpower along with high end software involving huge capital investment that forms a major obstacle in drug discovery projects in academic setup. We present an open source resource, FilTer BaSe- a chemoinformatics platform (http://bioinfo.net.in/filterbase/) that host fully filtered, ready to use compound libraries with workable size. The resource also hosts a database that enables efficient searching the chemical space of around 348,000 compounds on the basis of physicochemical and substructure properties. Ready to use compound libraries and database presented here is expected to aid a helping hand for new drug developers and medicinal chemists. Copyright © 2017 Elsevier Inc. All rights reserved.

  6. Targeting Anti-Cancer Active Compounds: Affinity-Based Chromatographic Assays

    OpenAIRE

    de Moraes, Marcela Cristina; Cardoso, Carmen Lucia; Seidl, Claudia; Moaddel, Ruin; Cass, Quezia Bezerra

    2016-01-01

    Affinity-based chromatography assays encompass the use of solid supports containing immobilized biological targets to monitor binding events in the isolation , identification and/or characterization of bioactive compounds. This powerful bioanalytical technique allows the screening of potential binders through fast analyses that can be directly performed using isolated substances or complex matrices. An overview of the recent researches in frontal and zonal affinity-based chromatography screen...

  7. Structure-based virtual screening and characterization of a novel IL-6 antagonistic compound from synthetic compound database

    Directory of Open Access Journals (Sweden)

    Wang J

    2016-12-01

    Full Text Available Jing Wang,1,* Chunxia Qiao,1,* He Xiao,1 Zhou Lin,1 Yan Li,1 Jiyan Zhang,1 Beifen Shen,1 Tinghuan Fu,2 Jiannan Feng1 1Department of Molecular Immunology, Beijing Institute of Basic Medical Sciences, 2First Affiliated Hospital of PLA General Hospital, Beijing, People’s Republic of China *These authors contributed equally to this work Abstract: According to the three-dimensional (3D complex structure of (hIL-6·hIL-6R·gp 1302 and the binding orientation of hIL-6, three compounds with high affinity to hIL-6R and bioactivity to block hIL-6 in vitro were screened theoretically from the chemical databases, including 3D-Available Chemicals Directory (ACD and MDL Drug Data Report (MDDR, by means of the computer-guided virtual screening method. Using distance geometry, molecular modeling and molecular dynamics trajectory analysis methods, the binding mode and binding energy of the three compounds were evaluated theoretically. Enzyme-linked immunosorbent assay analysis demonstrated that all the three compounds could block IL-6 binding to IL-6R specifically. However, only compound 1 could effectively antagonize the function of hIL-6 and inhibit the proliferation of XG-7 cells in a dose-dependent manner, whereas it showed no cytotoxicity to SP2/0 or L929 cells. These data demonstrated that the compound 1 could be a promising candidate of hIL-6 antagonist. Keywords: virtual screening, structural optimization, human interlukin-6, small molecular antagonist, XG-7 cells, apoptosis

  8. Multi-class Mode of Action Classification of Toxic Compounds Using Logic Based Kernel Methods.

    Science.gov (United States)

    Lodhi, Huma; Muggleton, Stephen; Sternberg, Mike J E

    2010-09-17

    Toxicity prediction is essential for drug design and development of effective therapeutics. In this paper we present an in silico strategy, to identify the mode of action of toxic compounds, that is based on the use of a novel logic based kernel method. The technique uses support vector machines in conjunction with the kernels constructed from first order rules induced by an Inductive Logic Programming system. It constructs multi-class models by using a divide and conquer reduction strategy that splits multi-classes into binary groups and solves each individual problem recursively hence generating an underlying decision list structure. In order to evaluate the effectiveness of the approach for chemoinformatics problems like predictive toxicology, we apply it to toxicity classification in aquatic systems. The method is used to identify and classify 442 compounds with respect to the mode of action. The experimental results show that the technique successfully classifies toxic compounds and can be useful in assessing environmental risks. Experimental comparison of the performance of the proposed multi-class scheme with the standard multi-class Inductive Logic Programming algorithm and multi-class Support Vector Machine yields statistically significant results and demonstrates the potential power and benefits of the approach in identifying compounds of various toxic mechanisms. Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Multi-view 3D echocardiography compounding based on feature consistency

    Science.gov (United States)

    Yao, Cheng; Simpson, John M.; Schaeffter, Tobias; Penney, Graeme P.

    2011-09-01

    Echocardiography (echo) is a widely available method to obtain images of the heart; however, echo can suffer due to the presence of artefacts, high noise and a restricted field of view. One method to overcome these limitations is to use multiple images, using the 'best' parts from each image to produce a higher quality 'compounded' image. This paper describes our compounding algorithm which specifically aims to reduce the effect of echo artefacts as well as improving the signal-to-noise ratio, contrast and extending the field of view. Our method weights image information based on a local feature coherence/consistency between all the overlapping images. Validation has been carried out using phantom, volunteer and patient datasets consisting of up to ten multi-view 3D images. Multiple sets of phantom images were acquired, some directly from the phantom surface, and others by imaging through hard and soft tissue mimicking material to degrade the image quality. Our compounding method is compared to the original, uncompounded echocardiography images, and to two basic statistical compounding methods (mean and maximum). Results show that our method is able to take a set of ten images, degraded by soft and hard tissue artefacts, and produce a compounded image of equivalent quality to images acquired directly from the phantom. Our method on phantom, volunteer and patient data achieves almost the same signal-to-noise improvement as the mean method, while simultaneously almost achieving the same contrast improvement as the maximum method. We show a statistically significant improvement in image quality by using an increased number of images (ten compared to five), and visual inspection studies by three clinicians showed very strong preference for our compounded volumes in terms of overall high image quality, large field of view, high endocardial border definition and low cavity noise.

  10. Multi-view 3D echocardiography compounding based on feature consistency

    International Nuclear Information System (INIS)

    Yao Cheng; Schaeffter, Tobias; Penney, Graeme P; Simpson, John M

    2011-01-01

    Echocardiography (echo) is a widely available method to obtain images of the heart; however, echo can suffer due to the presence of artefacts, high noise and a restricted field of view. One method to overcome these limitations is to use multiple images, using the 'best' parts from each image to produce a higher quality 'compounded' image. This paper describes our compounding algorithm which specifically aims to reduce the effect of echo artefacts as well as improving the signal-to-noise ratio, contrast and extending the field of view. Our method weights image information based on a local feature coherence/consistency between all the overlapping images. Validation has been carried out using phantom, volunteer and patient datasets consisting of up to ten multi-view 3D images. Multiple sets of phantom images were acquired, some directly from the phantom surface, and others by imaging through hard and soft tissue mimicking material to degrade the image quality. Our compounding method is compared to the original, uncompounded echocardiography images, and to two basic statistical compounding methods (mean and maximum). Results show that our method is able to take a set of ten images, degraded by soft and hard tissue artefacts, and produce a compounded image of equivalent quality to images acquired directly from the phantom. Our method on phantom, volunteer and patient data achieves almost the same signal-to-noise improvement as the mean method, while simultaneously almost achieving the same contrast improvement as the maximum method. We show a statistically significant improvement in image quality by using an increased number of images (ten compared to five), and visual inspection studies by three clinicians showed very strong preference for our compounded volumes in terms of overall high image quality, large field of view, high endocardial border definition and low cavity noise.

  11. Prognostic significance of functional somatic symptoms in adolescence: a 15-year community-based follow-up study of adolescents with depression compared with healthy peers

    Directory of Open Access Journals (Sweden)

    Bohman Hannes

    2012-07-01

    Full Text Available Abstract Background There is a lack of population-based long-term longitudinal research on mental health status and functional physical/somatic symptoms. Little is known about the long-term mental health outcomes associated with somatic symptoms or the temporal relationship between depression and such symptoms. This 15-year study followed up adolescents with depression and matched controls, screened from a population-based sample, who reported different numbers of somatic symptoms. Methods The total population of 16–17-year-olds in Uppsala, Sweden, was screened for depression in 1991–1993. Adolescents who screened positive and an equal number of healthy controls took part in a semi-structured diagnostic interview. In addition, 21 different self-rated somatic symptoms were assessed. Sixty-four percent of those adolescents participated in a follow-up structured interview 15 years later. Results Somatic symptoms in adolescence predicted depression and other adult mental disorders regardless of the presence of adolescent depression. In adolescents with depression, the number of functional somatic symptoms predicted, in a dose response relationship, suicidal behavior, bipolar episodes, and psychotic episodes as well as chronic and recurrent depression. Contrary to expectations, the somatic symptoms of abdominal pain and perspiration without exertion better predicted depression than all DSM-IV depressive symptoms. Abdominal pain persisted as an independent strong predictor of depression and anxiety, even after controlling for other important confounders. Conclusions Somatic symptoms in adolescence can predict severe adult mental health disorders. The number of somatic symptoms concurrent with adolescent depression is, in a stepwise manner, linked to suicidal attempts, bipolar disorders, psychotic disorders, and recurrent and chronic depression. These findings can be useful in developing treatment guidelines for patients with somatic symptoms.

  12. The radiation chemistry of the purine bases within DNA and related model compounds

    International Nuclear Information System (INIS)

    Cadet, J.; Berger, M.; Shaw, A.

    1986-01-01

    Both the direct and indirect effects of ionizing radiations are believed to contribute to the chemical changes induced in cellular DNA. Relevant information on the possible degradation pathways has been provided by studies using DNA model compounds, the major proportion of which have focused on pyrimidine components and sugar derivatives. With the development of powerful analytical tools such as high performance liquid chromatography and soft ionization mass spectrometry techniques, progress has recently been made in the elucidation of the nature of the radiation-induced chemical modifications of purine bases in DNA and related nucleosides and nucleotides. This short review details recent aspects of the radiation-induced degradation of adenine and guanine bases in DNA and its model compounds as the result of both direct and indirect effects. 11 refs., 2 figs., 1 tab

  13. Do gender-based disparities in authorship also exist in cancer palliative care? A 15-year survey of the cancer palliative care literature.

    Science.gov (United States)

    Singh, Preet Paul; Jatoi, Aminah

    2008-01-01

    Women physicians in the United States publish less than men and advance academically at a slower pace. Do such gender-based disparities also occur in cancer palliative care, a field in which women appear to hold a strong interest? We undertook a detailed survey of the cancer palliative care literature. We selected 5 cancer palliative care journals on the basis of their high impact factors, and we assessed authorship for the years 1990, 1995, 2000, and 2005. We determined gender and highest educational degree for all US first and last authors. A total of 794 authors are the focus of this report. In 2005, 50% of first authors were women, but only 14% were women physicians. Similarly, 39% of senior authors were women during this year, but only 8% were women physicians. Over this 15-year period, no statistically significant trends were detected to indicate an increase in the number of women authors. These findings are sobering. Future efforts might focus on strategies to improve rates of authorship and, ultimately, improve rates of academic promotion for women interested in cancer palliative care.

  14. Methylene-Cycloalkylacetate (MCA) Scaffold-Based Compounds as Novel Neurotropic Agents.

    Science.gov (United States)

    Lankri, David; Haham, Dikla; Lahiani, Adi; Lazarovici, Philip; Tsvelikhovsky, Dmitry

    2018-04-18

    One of the main symptoms in degenerative diseases is death of neuronal cell followed by the loss of neuronal pathways. In neuronal cultures, neurite outgrowths are cell sprouts capable of transforming into either axons or dendrites, to further form functional neuronal synaptic connections. Such connections have an important role in brain cognition, neuronal plasticity, neuronal survival, and regeneration. Therefore, drugs that stimulate neurite outgrowth may be found beneficial in ameliorating neural degeneration. Here, we establish the existence of a unique family of methylene-cycloalkylacetate-based molecules (MCAs) that interface with neuronal cell properties and operate as acceptable pharmacophores for a novel neurotropic (neurite outgrowth inducing) lead compounds. Using an established PC12 cell bioassay, we investigated the neurotropic effect of methylene-cycloalkylacetate compounds by comparison to NGF, a known neurotropic factor. Micrographs of the cells were collected by using a light microscope camera, and digitized photographs were analyzed for compound-induced neurotropic activity using an NIH image protocol. The results indicate that the alkene element, integrated within the cycloalkylacetate core, is indispensable for neurotropic activity. The discovered lead compounds need further mechanistic investigation and may be improved toward development of a neurotropic drug.

  15. Development of fluorescence imaging-based assay for screening cardioprotective compounds from medicinal plants.

    Science.gov (United States)

    Wang, Yi; Zhao, Xiaoping; Gao, Xiumei; Nie, Xiaojing; Yang, Yingxin; Fan, Xiaohui

    2011-09-19

    Medicinal plants have been widely recognized as a renewable resource for the discovery of novel leads and drug. In this study, an approach for screening and identification compounds with cardioprotective activity from medicinal plant extracts by cellular-fluorescence imaging technique was developed. It is a cell-based assay for measuring mitochondrial membrane potential changes in H9c2 cardiac muscle cells exposed to H(2)O(2) by using a fluorescence automatic microscopy screening platform. Rhodamine 123 was used as the fluorescent dye to indicate the change of mitochondrial membrane potential. The sensitivity and linear range of the proposed approach were evaluated and validated using vitamin C, an antioxidative compound. The method was applied to screen active components with potent cardioprotective effects from a traditional Chinese formula. The potential cardioprotective components were identified by liquid chromatography coupled with mass spectrometry (LC/MS). Moreover, the utility of the proposed approach was further validated by three compounds (salvianolic acid B, protocatechuic aldehyde, and tanshinone II A) identified from the formula which showed cardioprotective effects in a dose-dependent manner. These applications suggested that the proposed rapid and sensitive screening approach offers an efficient way to discover active components or compounds from medicinal plants. Copyright © 2011 Elsevier B.V. All rights reserved.

  16. NPACT: Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target database.

    Science.gov (United States)

    Mangal, Manu; Sagar, Parul; Singh, Harinder; Raghava, Gajendra P S; Agarwal, Subhash M

    2013-01-01

    Plant-derived molecules have been highly valued by biomedical researchers and pharmaceutical companies for developing drugs, as they are thought to be optimized during evolution. Therefore, we have collected and compiled a central resource Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target database (NPACT, http://crdd.osdd.net/raghava/npact/) that gathers the information related to experimentally validated plant-derived natural compounds exhibiting anti-cancerous activity (in vitro and in vivo), to complement the other databases. It currently contains 1574 compound entries, and each record provides information on their structure, manually curated published data on in vitro and in vivo experiments along with reference for users referral, inhibitory values (IC(50)/ED(50)/EC(50)/GI(50)), properties (physical, elemental and topological), cancer types, cell lines, protein targets, commercial suppliers and drug likeness of compounds. NPACT can easily be browsed or queried using various options, and an online similarity tool has also been made available. Further, to facilitate retrieval of existing data, each record is hyperlinked to similar databases like SuperNatural, Herbal Ingredients' Targets, Comparative Toxicogenomics Database, PubChem and NCI-60 GI(50) data.

  17. Assessment of combinations of antiandrogenic compounds vinclozolin and flutamide in a yeast based reporter assay.

    Science.gov (United States)

    Kolle, Susanne N; Melching-Kollmuss, Stephanie; Krennrich, Gerhard; Landsiedel, Robert; van Ravenzwaay, Bennard

    2011-08-01

    Humans are exposed to a combination of various substances such as cosmetic ingredients, drugs, biocides, pesticides and natural-occurring substances in food. The combined toxicological effects of two or more substances can simply be additive on the basis of response-addition, or it can be greater (synergistic) or smaller (antagonistic) than this. The need to assess combined effects of compounds with endocrine activity is currently discussed for regulatory risk assessment. We have used a well described yeast based androgen receptor transactivation assay YAS to assess the combinatorial effects of vinclozolin and flutamide; both mediating antiandrogenicity via the androgen receptor. Both vinclozolin and flutamide were antiandrogens of similar potency in the YAS assay. In the concentration range tested the two antiandrogens vinclozolin and flutamide did not act synergistically. Concentration additivity was observed in the linear, non-receptor-saturated concentration range. At high concentrations of one of the two substances tested the contribution of the second at lower concentration levels was less than additive. The combined response of both compounds at high concentration levels was also less than additive (saturation effect). At concentration levels which did not elicit a response of the individual compounds, the combination of these compounds also did not elicit a response. Copyright © 2011 Elsevier Inc. All rights reserved.

  18. NPACT: Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target database

    Science.gov (United States)

    Mangal, Manu; Sagar, Parul; Singh, Harinder; Raghava, Gajendra P. S.; Agarwal, Subhash M.

    2013-01-01

    Plant-derived molecules have been highly valued by biomedical researchers and pharmaceutical companies for developing drugs, as they are thought to be optimized during evolution. Therefore, we have collected and compiled a central resource Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target database (NPACT, http://crdd.osdd.net/raghava/npact/) that gathers the information related to experimentally validated plant-derived natural compounds exhibiting anti-cancerous activity (in vitro and in vivo), to complement the other databases. It currently contains 1574 compound entries, and each record provides information on their structure, manually curated published data on in vitro and in vivo experiments along with reference for users referral, inhibitory values (IC50/ED50/EC50/GI50), properties (physical, elemental and topological), cancer types, cell lines, protein targets, commercial suppliers and drug likeness of compounds. NPACT can easily be browsed or queried using various options, and an online similarity tool has also been made available. Further, to facilitate retrieval of existing data, each record is hyperlinked to similar databases like SuperNatural, Herbal Ingredients’ Targets, Comparative Toxicogenomics Database, PubChem and NCI-60 GI50 data. PMID:23203877

  19. An alkali ion source based on graphite intercalation compounds for ion mobility spectrometry

    International Nuclear Information System (INIS)

    Tabrizchi, Mahmoud; Hosseini, Zahra S

    2008-01-01

    A variety of alkali cation emitters were developed as the ion source for ion mobility spectrometry. The cation emitters were constructed based on alkali ion graphite intercalation compounds (GICs). The compounds were prepared by fusing alkali salts with ground graphite. In order to produce alkali ions, the compounds were loaded on a filament and heated to red. Reactant ions of the form alk + ions were observed for the alkali salts NaCl, KCl.LiCl, CsCl and SrCl. In addition to Na + ions, K + ions were observed at the beginning of thermionic emission from Na-GIC. This is due to the low ionization potential of potassium that exists in trace amounts in sodium salts. In addition to the potassium ion, Na + was observed in the case of LiCl salt. The Na + and K + peaks originating from impurities totally disappeared after about 40 min. However, the thermionic emission of the main ion of the corresponding salt lasted for several days. No negative ions were observed upon reversing the drift field. Selected organic compounds (methyl isobutyl ketone, dimethyl sulfoxide, acetone and tetrahydrofuran) were also ionized via alkali cation attachment reaction. Distinct ion mobility patterns were observed for different substances using one type of alkali reactant ion. However, the ion mobility pattern for a given substance changed when a different alkali reactant ion was used. Ammonia and amines were not ionized when this source was used

  20. O-methylation of natural phenolic compounds based on green chemistry using dimethyl carbonate

    Science.gov (United States)

    Prakoso, N. I.; Pangestu, P. H.; Wahyuningsih, T. D.

    2016-02-01

    The alkyl aryl ether compounds, of which methyl eugenol and veratraldehyde are the simplest intermediates can be synthesized by reacting eugenol and vanillin with the green reagent dimethyl carbonate (DMC). The reaction was carried out under mild of temperature and pressure. Excellent yields and selective products were obtained (95-96%) after a few hours. In the end of the reaction, the catalysts (base and Phase Transfer Catalyst) can be recovered and regenerated.

  1. Stochastic Interest Model Based on Compound Poisson Process and Applications in Actuarial Science

    OpenAIRE

    Li, Shilong; Yin, Chuancun; Zhao, Xia; Dai, Hongshuai

    2017-01-01

    Considering stochastic behavior of interest rates in financial market, we construct a new class of interest models based on compound Poisson process. Different from the references, this paper describes the randomness of interest rates by modeling the force of interest with Poisson random jumps directly. To solve the problem in calculation of accumulated interest force function, one important integral technique is employed. And a conception called the critical value is introduced to investigat...

  2. Standard Test Method for Preparing Aircraft Cleaning Compounds, Liquid Type, Water Base, for Storage Stability Testing

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2002-01-01

    1.1 This test method covers the determination of the stability in storage, of liquid, water-base chemical cleaning compounds, used to clean the exterior surfaces of aircraft. 1.2 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use.

  3. Childhood trajectories of inattention, hyperactivity and oppositional behaviors and prediction of substance abuse/dependence: a 15-year longitudinal population-based study.

    Science.gov (United States)

    Pingault, J-B; Côté, S M; Galéra, C; Genolini, C; Falissard, B; Vitaro, F; Tremblay, R E

    2013-07-01

    Numerous prospective studies have shown that children diagnosed with attention deficit/hyperactivity disorder (ADHD) are at higher risk of long-term substance abuse/dependence. However, there are three important limits to these studies: (a) most did not differentiate the role of hyperactivity and inattention; (b) most did not control for associated behavioral problems; and (c) most did not consider females. Our aim was to clarify the unique and interactive contributions of childhood inattention and hyperactivity symptoms to early adulthood substance abuse/dependence. Behavioral problems of 1803 participants (814 males) in a population-based longitudinal study were assessed yearly between 6 and 12 years by mothers and teachers. The prevalence of substance abuse/dependence at age 21 years was 30.7% for nicotine, 13.4% for alcohol, 9.1% for cannabis and 2.0% for cocaine. The significant predictors of nicotine dependence were inattention (odds ratio (OR): 2.25; 95% confidence interval (CI): 1.63-3.11) and opposition (OR: 1.65; 95%: 1.20-2.28). Only opposition contributed to the prediction of cannabis dependence (OR: 2.33; 95% CI: 1.40-3.87) and cocaine dependence (OR: 2.97; 95% CI: 1.06-8.57). The best behavioral predictor of alcohol abuse/dependence (opposition) was only marginally significant (OR: 1.38; 95% CI: 0.98-1.95). Frequent oppositional behaviors during elementary school were clearly the most pervasive predictors of substance abuse/dependence in early adulthood. The association of childhood ADHD with substance abuse/dependence is largely attributable to its association with opposition problems during childhood. However, inattention remained an important predictor of nicotine dependence, in line with genetic and molecular commonalities between the two phenotypes suggested in the literature.

  4. Carbon Nanomaterials Based Electrochemical Sensors/Biosensors for the Sensitive Detection of Pharmaceutical and Biological Compounds

    Directory of Open Access Journals (Sweden)

    Bal-Ram Adhikari

    2015-09-01

    Full Text Available Electrochemical sensors and biosensors have attracted considerable attention for the sensitive detection of a variety of biological and pharmaceutical compounds. Since the discovery of carbon-based nanomaterials, including carbon nanotubes, C60 and graphene, they have garnered tremendous interest for their potential in the design of high-performance electrochemical sensor platforms due to their exceptional thermal, mechanical, electronic, and catalytic properties. Carbon nanomaterial-based electrochemical sensors have been employed for the detection of various analytes with rapid electron transfer kinetics. This feature article focuses on the recent design and use of carbon nanomaterials, primarily single-walled carbon nanotubes (SWCNTs, reduced graphene oxide (rGO, SWCNTs-rGO, Au nanoparticle-rGO nanocomposites, and buckypaper as sensing materials for the electrochemical detection of some representative biological and pharmaceutical compounds such as methylglyoxal, acetaminophen, valacyclovir, β-nicotinamide adenine dinucleotide hydrate (NADH, and glucose. Furthermore, the electrochemical performance of SWCNTs, rGO, and SWCNT-rGO for the detection of acetaminophen and valacyclovir was comparatively studied, revealing that SWCNT-rGO nanocomposites possess excellent electrocatalytic activity in comparison to individual SWCNT and rGO platforms. The sensitive, reliable and rapid analysis of critical disease biomarkers and globally emerging pharmaceutical compounds at carbon nanomaterials based electrochemical sensor platforms may enable an extensive range of applications in preemptive medical diagnostics.

  5. Standardization of Tragopogon graminifolius DC. Extract Based on Phenolic Compounds and Antioxidant Activity

    Directory of Open Access Journals (Sweden)

    Mohammad Hosein Farzaei

    2014-01-01

    Full Text Available Tragopogon graminifolius DC. (TG, Compositae family, is traditionally used for the treatment of various diseases like gastrointestinal and hepatic disorders. The aim of the present study is to standardize extracts from TG used for preparation of different dosage forms in traditional Iranian medicine (TIM based on phenolic compounds. For this purpose, total phenolic content and some phenolic compounds were determined in ethanolic extracts from aerial part and root of TG by HPLC method. Furthermore, antioxidant activity was evaluated using DPPH-HPLC methods. Caffeic acid, gallic acid, ρ-coumaric acid, ferulic acid, and catechin were detected in root and aerial part of TG. ρ-Coumaric acid (6.357 ± 0.014 mg·g−1 was dominant phenolic compound in aerial part followed by ferulic acid (1.24 ± 0.018 mg·g−1. Also, ρ-coumaric acid (2.685 ± 0.031 mg·g−1 was highly abundant in root, followed by catechin (2.067 ± 0.021 mg·g−1. Antioxidant activity of root extract (460.45 ± 0.78 µg Vit.E.E·mL−1 was better than that of aerial part. Generally, phenolic compounds are one of the major constituents of TG and could be used as markers for standardization of dosage forms prepared from this plant. Also, TG demonstrated significant antioxidant activity using DPPH-HPLC method. Phenolic compounds of TG may be responsible for its marked antioxidant properties.

  6. Targeting Anti-Cancer Active Compounds: Affinity-Based Chromatographic Assays

    Science.gov (United States)

    de Moraes, Marcela Cristina; Cardoso, Carmen Lucia; Seidl, Claudia; Moaddel, Ruin; Cass, Quezia Bezerra

    2016-01-01

    Affinity-based chromatography assays encompass the use of solid supports containing immobilized biological targets to monitor binding events in the isolation , identification and/or characterization of bioactive compounds. This powerful bioanalytical technique allows the screening of potential binders through fast analyses that can be directly performed using isolated substances or complex matrices. An overview of the recent researches in frontal and zonal affinity-based chromatography screening assays, which has been used as a tool in the identification and characterization of new anti-cancer agents, is discussed. In addition, a critical evaluation of the recently emerged ligands fishing assays in complex mixtures is also discussed. PMID:27306095

  7. USING H.264/AVC-INTRA FOR DCT BASED SEGMENTATION DRIVEN COMPOUND IMAGE COMPRESSION

    Directory of Open Access Journals (Sweden)

    S. Ebenezer Juliet

    2011-08-01

    Full Text Available This paper presents a one pass block classification algorithm for efficient coding of compound images which consists of multimedia elements like text, graphics and natural images. The objective is to minimize the loss of visual quality of text during compression by separating text information which needs high special resolution than the pictures and background. It segments computer screen images into text/graphics and picture/background classes based on DCT energy in each 4x4 block, and then compresses both text/graphics pixels and picture/background blocks by H.264/AVC with variable quantization parameter. Experimental results show that the single H.264/AVC-INTRA coder with variable quantization outperforms single coders such as JPEG, JPEG-2000 for compound images. Also the proposed method improves the PSNR value significantly than standard JPEG, JPEG-2000 and while keeping competitive compression ratios.

  8. Gold-Catalyzed Cyclizations of Alkynol-Based Compounds: Synthesis of Natural Products and Derivatives

    Directory of Open Access Journals (Sweden)

    Pedro Almendros

    2011-09-01

    Full Text Available The last decade has witnessed dramatic growth in the number of reactions catalyzed by gold complexes because of their powerful soft Lewis acid nature. In particular, the gold-catalyzed activation of propargylic compounds has progressively emerged in recent years. Some of these gold-catalyzed reactions in alkynes have been optimized and show significant utility in organic synthesis. Thus, apart from significant methodology work, in the meantime gold-catalyzed cyclizations in alkynol derivatives have become an efficient tool in total synthesis. However, there is a lack of specific review articles covering the joined importance of both gold salts and alkynol-based compounds for the synthesis of natural products and derivatives. The aim of this Review is to survey the chemistry of alkynol derivatives under gold-catalyzed cyclization conditions and its utility in total synthesis, concentrating on the advances that have been made in the last decade, and in particular in the last quinquennium.

  9. Leaching characteristics of calcium-based compounds in MSWI Residues: From the viewpoint of clogging risk

    International Nuclear Information System (INIS)

    Xia, Yi; Zhang, Hua; Phoungthong, Khamphe; Shi, Dong-Xiao; Shen, Wen-Hui; Shao, Li-Ming; He, Pin-Jing

    2015-01-01

    Highlights: • The leaching behavior of Ca-based compounds commonly in MSWI residues was studied. • pH is the crucial factor for calcium leaching process. • CaCO 3 was the most sensitive to leaching temperature and Ca 3 (PO 4 ) 2 was the least. • Ca leaching of MSWIBA and SAPCR attributed to CaCO 3 and Ca 3 (PO 4 ) 2 respectively. • Potential clogging ability of MSWI residues leachate in open air was calculated. - Abstract: Leachate collection system (LCS) clogging caused by calcium precipitation would be disadvantageous to landfill stability and operation. Meanwhile, calcium-based compounds are the main constituents in both municipal solid waste incineration bottom ash (MSWIBA) and stabilized air pollution control residues (SAPCR), which would increase the risk of LCS clogging once these calcium-rich residues were disposed in landfills. The leaching behaviors of calcium from the four compounds and municipal solid waste incineration (MSWI) residues were studied, and the influencing factors on leaching were discussed. The results showed that pH was the crucial factor in the calcium leaching process. CaCO 3 and CaSiO 3 began leaching when the leachate pH decreased to less than 7 and 10, respectively, while Ca 3 (PO 4 ) 2 leached at pH < 12. CaSO 4 could hardly dissolve in the experimental conditions. Moreover, the sequence of the leaching rate for the different calcium-based compounds is as follows: CaSiO 3 > Ca 3 (PO 4 ) 2 > CaCO 3 . The calcium leaching from the MSWIBA and SAPCR separately started from pH < 7 and pH < 12, resulting from CaCO 3 and Ca 3 (PO 4 ) 2 leaching respectively, which was proven by the X-ray diffraction results. Based on the leaching characteristics of the different calcium compounds and the mineral phase of calcium in the incineration residues, simulated computation of their clogging potential was conducted, providing the theoretical basis for the risk assessment pertaining to LCS clogging in landfills

  10. Leaching characteristics of calcium-based compounds in MSWI Residues: From the viewpoint of clogging risk

    Energy Technology Data Exchange (ETDEWEB)

    Xia, Yi [State Key Laboratory of Pollution Control & Resource Reuse, Tongji University, Shanghai 200092 (China); Institute of Waste Treatment and Reclamation, Tongji University, Shanghai 200092 (China); Zhang, Hua, E-mail: zhanghua_tj@tongji.edu.cn [State Key Laboratory of Pollution Control & Resource Reuse, Tongji University, Shanghai 200092 (China); Phoungthong, Khamphe [State Key Laboratory of Pollution Control & Resource Reuse, Tongji University, Shanghai 200092 (China); Institute of Waste Treatment and Reclamation, Tongji University, Shanghai 200092 (China); Shi, Dong-Xiao; Shen, Wen-Hui [Changzhou Domestic Waste Treatment Center, Changzhou 213000 (China); Shao, Li-Ming [Institute of Waste Treatment and Reclamation, Tongji University, Shanghai 200092 (China); Center for the Technology Research and Training on Household Waste in Small Towns & Rural Area, Ministry of Housing and Urban–Rural Development of PR China (MOHURD), Shanghai 200092 (China); He, Pin-Jing, E-mail: solidwaste@tongji.edu.cn [Institute of Waste Treatment and Reclamation, Tongji University, Shanghai 200092 (China); Center for the Technology Research and Training on Household Waste in Small Towns & Rural Area, Ministry of Housing and Urban–Rural Development of PR China (MOHURD), Shanghai 200092 (China)

    2015-08-15

    Highlights: • The leaching behavior of Ca-based compounds commonly in MSWI residues was studied. • pH is the crucial factor for calcium leaching process. • CaCO{sub 3} was the most sensitive to leaching temperature and Ca{sub 3}(PO{sub 4}){sub 2} was the least. • Ca leaching of MSWIBA and SAPCR attributed to CaCO{sub 3} and Ca{sub 3}(PO{sub 4}){sub 2} respectively. • Potential clogging ability of MSWI residues leachate in open air was calculated. - Abstract: Leachate collection system (LCS) clogging caused by calcium precipitation would be disadvantageous to landfill stability and operation. Meanwhile, calcium-based compounds are the main constituents in both municipal solid waste incineration bottom ash (MSWIBA) and stabilized air pollution control residues (SAPCR), which would increase the risk of LCS clogging once these calcium-rich residues were disposed in landfills. The leaching behaviors of calcium from the four compounds and municipal solid waste incineration (MSWI) residues were studied, and the influencing factors on leaching were discussed. The results showed that pH was the crucial factor in the calcium leaching process. CaCO{sub 3} and CaSiO{sub 3} began leaching when the leachate pH decreased to less than 7 and 10, respectively, while Ca{sub 3}(PO{sub 4}){sub 2} leached at pH < 12. CaSO{sub 4} could hardly dissolve in the experimental conditions. Moreover, the sequence of the leaching rate for the different calcium-based compounds is as follows: CaSiO{sub 3} > Ca{sub 3}(PO{sub 4}){sub 2} > CaCO{sub 3}. The calcium leaching from the MSWIBA and SAPCR separately started from pH < 7 and pH < 12, resulting from CaCO{sub 3} and Ca{sub 3}(PO{sub 4}){sub 2} leaching respectively, which was proven by the X-ray diffraction results. Based on the leaching characteristics of the different calcium compounds and the mineral phase of calcium in the incineration residues, simulated computation of their clogging potential was conducted, providing the

  11. Targeting aquaporin function: potent inhibition of aquaglyceroporin-3 by a gold-based compound.

    Directory of Open Access Journals (Sweden)

    Ana Paula Martins

    Full Text Available Aquaporins (AQPs are membrane channels that conduct water and small solutes such as glycerol and are involved in many physiological functions. Aquaporin-based modulator drugs are predicted to be of broad potential utility in the treatment of several diseases. Until today few AQP inhibitors have been described as suitable candidates for clinical development. Here we report on the potent inhibition of AQP3 channels by gold(III complexes screened on human red blood cells (hRBC and AQP3-transfected PC12 cells by a stopped-flow method. Among the various metal compounds tested, Auphen is the most active on AQP3 (IC(50 = 0.8±0.08 µM in hRBC. Interestingly, the compound poorly affects the water permeability of AQP1. The mechanism of gold inhibition is related to the ability of Au(III to interact with sulphydryls groups of proteins such as the thiolates of cysteine residues. Additional DFT and modeling studies on possible gold compound/AQP adducts provide a tentative description of the system at a molecular level. The mapping of the periplasmic surface of an homology model of human AQP3 evidenced the thiol group of Cys40 as a likely candidate for binding to gold(III complexes. Moreover, the investigation of non-covalent binding of Au complexes by docking approaches revealed their preferential binding to AQP3 with respect to AQP1. The high selectivity and low concentration dependent inhibitory effect of Auphen (in the nanomolar range together with its high water solubility makes the compound a suitable drug lead for future in vivo studies. These results may present novel metal-based scaffolds for AQP drug development.

  12. [Matrix transdermal systems for caffeine delivery based on polymer and emulsion compounds].

    Science.gov (United States)

    Kuznetsova, E G; Kuryleva, O M; Salomatina, L A; Sevast'ianov, V I

    2008-01-01

    The goal of this work was to develop and test transdermal therapeutic systems for caffeine delivery. In vitro experiments showed that the rate of caffeine diffusion through untreated rabbit skin from a transdermal therapeutic systems based on polymer compound containing 50 mg medicine was 67.2 (9.1 microg/cm2h; for a system based on emulsion compound it was 173 (19 microg/cm2h. Methods for studying the caffeine release rate and quantitative measurement of caffeine content in the emulsion-based transdermal therapeutic system were developed. These methods are required to obtain data for standard drug documentation. The results of in vivo experiments in rabbits showed the absence of irritating effect of the emulsion-based transdermal therapeutic system. The obtained data on the specific efficiency of the transdermal therapeutic systems for caffeine delivery (50 mg) in healthy volunteers showed that this medicine could be used as a nonnarcotic psychoactivator for improving mental and physical activities and attention concentration.

  13. Model for fusion and cool compound nucleus formation based on the fragmentation theory

    International Nuclear Information System (INIS)

    Malhotra, N.; Aroumougame, R.; Saroha, D.R.; Gupta, R.K.

    1986-01-01

    Collective potential energy surfaces are calculated in both the adiabatic and sudden approximations by using the asymmetric two-center shell model in the Strutinsky method. It is shown that fusion of two colliding heavy ions occurs by their crossing over of the adiabatic interaction barrier. The adiabatic scattering potentials present two barriers, whereas no barrier is shown to occur in sudden scattering potentials. The first barrier is obtained just past the saddle shape but is too low, such that a deep inelastic process is expected. The other, inner, barrier is high enough to let the system fall into the fusion well, whose excitation energy then determines whether a cool compound nucleus is produced or the fusion-fission process occurs. For a given compound nucleus, the excitation energy is found to be small for only a few target-projectile combinations, which increase as their mass asymmetry increases. Such target-projectile combinations which refer to a cool compound nucleus can be identified by a simple calculation of the fragmentation potential based on the ground state binding energies with Coulomb and proximity effects calculated at a constant relative separation of the two nuclei. Our calculations are made for the composite systems with 102 < or =Z < or =114

  14. Model for fusion and cool compound nucleus formation based on the fragmentation theory

    International Nuclear Information System (INIS)

    Malhotra, N.; Aroumougame, R.; Saroha, D.R.; Gupta, R.K.

    1985-07-01

    The collective potential energy surfaces are calculated in both the adiabatic and sudden approximations by using the asymmetric two centre shell model in Strutinsky method. It is shown that fusion of two colliding heavy ions occur by their crossing over of the adiabatic interaction barrier. The adiabatic scattering potentials present two barriers whereas no barrier is shown to occur in sudden scattering potentials. The first barrier is obtained just past the saddle shape but is too low, such that a deep inelastic process is expected. The other, inner, barrier is high enough to let the system fall into the fusion well, whose excitation energy then determine whether a cool compound nucleus is produced or the fusion-fission process occurs. For a given compound nucleus, the excitation energy is found to be small for only a few target-projectile combinations, which increase as their mass asymmetry increases. Such target-projectile combinations which refer to a cool compound nucleus, can be identified by a simple calculation of the fragmentation potential based on the ground state binding energies with Couloumb and proximity effects calculated at a constant relative separation of the two nuclei. Our calculations are made for the composite systems with 102<=Z<=114. (author)

  15. Screening for Antifibrotic Compounds Using High Throughput System Based on Fluorescence Polarization

    Directory of Open Access Journals (Sweden)

    Branko Stefanovic

    2014-04-01

    Full Text Available Fibroproliferative diseases are one of the leading causes of death worldwide. They are characterized by reactive fibrosis caused by uncontrolled synthesis of type I collagen. There is no cure for fibrosis and development of therapeutics that can inhibit collagen synthesis is urgently needed. Collagen α1(I mRNA and α2(I mRNA encode for type I collagen and they have a unique 5' stem-loop structure in their 5' untranslated regions (5'SL. Collagen 5'SL binds protein LARP6 with high affinity and specificity. The interaction between LARP6 and the 5'SL is critical for biosynthesis of type I collagen and development of fibrosis in vivo. Therefore, this interaction represents is an ideal target to develop antifibrotic drugs. A high throughput system to screen for chemical compounds that can dissociate LARP6 from 5'SL has been developed. It is based on fluorescence polarization and can be adapted to screen for inhibitors of other protein-RNA interactions. Screening of 50,000 chemical compounds yielded a lead compound that can inhibit type I collagen synthesis at nanomolar concentrations. The development, characteristics, and critical appraisal of this assay are presented.

  16. Iron based superconductors and related compounds synthesized by solid state metathesis and high temperature reactions

    International Nuclear Information System (INIS)

    Frankovsky, Rainer

    2013-01-01

    The results of this thesis can be divided into three major topics, which can also be seen as different approaches of solid state chemistry to reveal interesting features of known and unknown compounds and to develop alternative synthesis routes. Firstly, known compounds with related structural motifs to the superconducting iron-arsenides were investigated regarding their structural and physical properties. In case of La 3 Pd 4 Ge 4 the influence of Fe doping on the properties was studied, whereas in the series ZrMAs (M=Ti,V) the physical properties have not yet been reported at all and were investigated for the first time. Secondly, an alternative synthesis route has been developed for the synthesis of superconducting LaFeAsO 1-x F x . This solid state metathesis reaction distinctly increased the quality of the samples compared to conventionally prepared products. Furthermore, the reaction pathway was investigated and clarified, which helps to understand the processes during high temperature solid state metathesis reactions in general. Thirdly, this alternative synthesis route was expanded to other systems and new compounds like co-substituted LaFe 1-x Mn x AsO 1-y F y were prepared and thoroughly investigated. This led to a complex study of the interplay of magnetism, electronic and structural conditions and the occurrence of superconducting properties. The investigation and understanding of such complex coherences will probably be decisive for the further understanding of the superconducting mechanism in iron based superconductors.

  17. Adsorption of volatile organic compounds by pecan shell- and almond shell-based granular activated carbons.

    Science.gov (United States)

    Bansode, R R; Losso, J N; Marshall, W E; Rao, R M; Portier, R J

    2003-11-01

    The objective of this research was to determine the effectiveness of using pecan and almond shell-based granular activated carbons (GACs) in the adsorption of volatile organic compounds (VOCs) of health concern and known toxic compounds (such as bromo-dichloromethane, benzene, carbon tetrachloride, 1,1,1-trichloromethane, chloroform, and 1,1-dichloromethane) compared to the adsorption efficiency of commercially used carbons (such as Filtrasorb 200, Calgon GRC-20, and Waterlinks 206C AW) in simulated test medium. The pecan shell-based GACs were activated using steam, carbon dioxide or phosphoric acid. An almond shell-based GAC was activated with phosphoric acid. Our results indicated that steam- or carbon dioxide-activated pecan shell carbons were superior in total VOC adsorption to phosphoric acid-activated pecan shell or almond shell carbons, inferring that the method of activation selected for the preparation of activated carbons affected the adsorption of VOCs and hence are factors to be considered in any adsorption process. The steam-activated, pecan shell carbon adsorbed more total VOCs than the other experimental carbons and had an adsorption profile similar to the two coconut shell-based commercial carbons, but had greater adsorption than the coal-based commercial carbon. All the carbons studied adsorbed benzene more effectively than the other organics. Pecan shell, steam-activated and acid-activated GACs showed higher adsorption of 1,1,1-trichloroethane than the other carbons studied. Multivariate analysis was conducted to group experimental carbons and commercial carbons based on their physical, chemical, and adsorptive properties. The results of the analysis conclude that steam-activated and acid-activated pecan shell carbons clustered together with coal-based and coconut shell-based commercial carbons, thus inferring that these experimental carbons could potentially be used as alternative sources for VOC adsorption in an aqueous environment.

  18. Study of the relationship between chemical structure and antimicrobial activity in a series of hydrazine-based coordination compounds.

    Science.gov (United States)

    Dobrova, B N; Dimoglo, A S; Chumakov, Y M

    2000-08-01

    The dependence of antimicrobial activity on the structure of compounds is studied in a series of compounds based on hydrazine coordinated with ions of Cu(II), Ni(II) and Pd(II). The study has been carried out by means of the original electron-topological method developed earlier. A molecular fragment has been found that is only characteristic of biologically active compounds. Its spatial and electron parameters have been used for the quantitative assessment of the activity in view. The results obtained can be used for the antimicrobial activity prediction in a series of compounds with similar structures.

  19. Studies on in vitro biostability and blood compatibility of polyurethane potting compound based on aromatic polymeric MDI for extracorporeal devices.

    Science.gov (United States)

    Hridya, V K; Jayabalan, M

    2009-12-01

    Polyurethane potting compound based on aromatic isocyanurate of polymeric MDI, poly propylene glycol (PPG400) and trimethylol propane (TMP) has significant favourable properties, good pot life and setting characteristics. The cured potting compound of this formulation has appreciable thermal stability and mechanical properties. In vitro biostability of cured potting compound has been found to be excellent without any significant degradation in simulated physiological media and chemical environment. Studies on blood-material interaction and cytotoxicity reveal in vitro blood compatibility and compatibility with cells of this potting compound.

  20. Assessment of chloroethene degradation rates based on ratios of daughter/parent compounds in groundwater plumes

    Science.gov (United States)

    Höhener, Patrick

    2014-05-01

    Chlorinated solvent spills at industrial and urban sites create groundwater plumes where tetrachloro- and trichloroethene may degrade to their daughter compounds, dichloroethenes, vinyl chloride and ethane. The assessment of degradation and natural attenuation at such sites may be based on the analysis and inverse modelling of concentration data, on the calculation of mass fluxes in transsects, and/or on the analysis of stable isotope ratios in the ethenes. Relatively few work has investigated the possibility of using ratio of concentrations for gaining information on degradation rates. The use of ratios bears the advantage that dilution of a single sample with contaminant-free water does not matter. It will be shown that molar ratios of daughter to parent compounds measured along a plume streamline are a rapid and robust mean of determining whether degradation rates increase or decrease along the degradation chain, and allow furthermore a quantitation of the relative magnitude of degradation rates compared to the rate of the parent compound. Furthermore, ratios of concentration will become constant in zones where degradation is absent, and this allows to sketching the extension of actively degrading zones. The assessment is possible for pure sources and also for mixed sources. A quantification method is proposed in order to estimate first-order degradation rates in zones of constant degradation activity. This quantification method includes corrections that are needed due to longitudinal and transversal dispersivity. The method was tested on a number of real field sites from literature. At the majority of these sites, the first-order degradation rates were decreasing along the degradation chain from tetrachloroethene to vinyl chloride, meaning that the latter was often reaching important concentrations. This is bad news for site owners due to the increased toxicity of vinyl chloride compared to its parent compounds.

  1. A network-based multi-target computational estimation scheme for anticoagulant activities of compounds.

    Directory of Open Access Journals (Sweden)

    Qian Li

    Full Text Available BACKGROUND: Traditional virtual screening method pays more attention on predicted binding affinity between drug molecule and target related to a certain disease instead of phenotypic data of drug molecule against disease system, as is often less effective on discovery of the drug which is used to treat many types of complex diseases. Virtual screening against a complex disease by general network estimation has become feasible with the development of network biology and system biology. More effective methods of computational estimation for the whole efficacy of a compound in a complex disease system are needed, given the distinct weightiness of the different target in a biological process and the standpoint that partial inhibition of several targets can be more efficient than the complete inhibition of a single target. METHODOLOGY: We developed a novel approach by integrating the affinity predictions from multi-target docking studies with biological network efficiency analysis to estimate the anticoagulant activities of compounds. From results of network efficiency calculation for human clotting cascade, factor Xa and thrombin were identified as the two most fragile enzymes, while the catalytic reaction mediated by complex IXa:VIIIa and the formation of the complex VIIIa:IXa were recognized as the two most fragile biological matter in the human clotting cascade system. Furthermore, the method which combined network efficiency with molecular docking scores was applied to estimate the anticoagulant activities of a serial of argatroban intermediates and eight natural products respectively. The better correlation (r = 0.671 between the experimental data and the decrease of the network deficiency suggests that the approach could be a promising computational systems biology tool to aid identification of anticoagulant activities of compounds in drug discovery. CONCLUSIONS: This article proposes a network-based multi-target computational estimation

  2. A network-based multi-target computational estimation scheme for anticoagulant activities of compounds.

    Science.gov (United States)

    Li, Qian; Li, Xudong; Li, Canghai; Chen, Lirong; Song, Jun; Tang, Yalin; Xu, Xiaojie

    2011-03-22

    Traditional virtual screening method pays more attention on predicted binding affinity between drug molecule and target related to a certain disease instead of phenotypic data of drug molecule against disease system, as is often less effective on discovery of the drug which is used to treat many types of complex diseases. Virtual screening against a complex disease by general network estimation has become feasible with the development of network biology and system biology. More effective methods of computational estimation for the whole efficacy of a compound in a complex disease system are needed, given the distinct weightiness of the different target in a biological process and the standpoint that partial inhibition of several targets can be more efficient than the complete inhibition of a single target. We developed a novel approach by integrating the affinity predictions from multi-target docking studies with biological network efficiency analysis to estimate the anticoagulant activities of compounds. From results of network efficiency calculation for human clotting cascade, factor Xa and thrombin were identified as the two most fragile enzymes, while the catalytic reaction mediated by complex IXa:VIIIa and the formation of the complex VIIIa:IXa were recognized as the two most fragile biological matter in the human clotting cascade system. Furthermore, the method which combined network efficiency with molecular docking scores was applied to estimate the anticoagulant activities of a serial of argatroban intermediates and eight natural products respectively. The better correlation (r = 0.671) between the experimental data and the decrease of the network deficiency suggests that the approach could be a promising computational systems biology tool to aid identification of anticoagulant activities of compounds in drug discovery. This article proposes a network-based multi-target computational estimation method for anticoagulant activities of compounds by

  3. Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds

    Science.gov (United States)

    Marrero-Ponce, Yovani; Meneses-Marcel, Alfredo; Rivera-Borroto, Oscar M.; García-Domenech, Ramón; De Julián-Ortiz, Jesus Vicente; Montero, Alina; Escario, José Antonio; Barrio, Alicia Gómez; Pereira, David Montero; Nogal, Juan José; Grau, Ricardo; Torrens, Francisco; Vogel, Christian; Arán, Vicente J.

    2008-08-01

    Trichomonas vaginalis ( Tv) is the causative agent of the most common, non-viral, sexually transmitted disease in women and men worldwide. Since 1959, metronidazole (MTZ) has been the drug of choice in the systemic treatment of trichomoniasis. However, resistance to MTZ in some patients and the great cost associated with the development of new trichomonacidals make necessary the development of computational methods that shorten the drug discovery pipeline. Toward this end, bond-based linear indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analysis were used to discover novel trichomonacidal chemicals. The obtained models, using non-stochastic and stochastic indices, are able to classify correctly 89.01% (87.50%) and 82.42% (84.38%) of the chemicals in the training (test) sets, respectively. These results validate the models for their use in the ligand-based virtual screening. In addition, they show large Matthews' correlation coefficients ( C) of 0.78 (0.71) and 0.65 (0.65) for the training (test) sets, correspondingly. The result of predictions on the 10% full-out cross-validation test also evidences the robustness of the obtained models. Later, both models are applied to the virtual screening of 12 compounds already proved against Tv. As a result, they correctly classify 10 out of 12 (83.33%) and 9 out of 12 (75.00%) of the chemicals, respectively; which is the most important criterion for validating the models. Besides, these classification functions are applied to a library of seven chemicals in order to find novel antitrichomonal agents. These compounds are synthesized and tested for in vitro activity against Tv. As a result, experimental observations approached to theoretical predictions, since it was obtained a correct classification of 85.71% (6 out of 7) of the chemicals. Moreover, out of the seven compounds that are screened, synthesized and biologically assayed, six compounds (VA7-34, VA7-35, VA7-37, VA7-38, VA7-68, VA7-70) show

  4. Polymer Optical Fiber Compound Parabolic Concentrator fiber tip based glucose sensor: In-Vitro Testing

    DEFF Research Database (Denmark)

    Hassan, Hafeez Ul; Janting, Jakob; Aasmul, Soren

    2016-01-01

    We present in-vitro sensing of glucose using a newly developed efficient optical fiber glucose sensor based on a Compound Parabolic Concentrator (CPC) tipped polymer optical fiber (POF). A batch of 9 CPC tipped POF sensors with a 35 mm fiber length is shown to have an enhanced fluorescence pickup...... efficiency with an average increment factor of 1.7 as compared to standard POF sensors with a plane cut fiber tip. Invitro measurements for two glucose concentrations (40 and 400 mg/dL) confirm that the CPC tipped sensors efficiently can detect both glucose concentrations. it sets the footnote at the bottom...

  5. Compound parabolic concentrator optical fiber tip for FRET-based fluorescent sensors

    DEFF Research Database (Denmark)

    Hassan, Hafeez Ul; Nielsen, Kristian; Aasmul, Soren

    2015-01-01

    The Compound Parabolic Concentrator (CPC) optical fiber tip shape has been proposed for intensity based fluorescent sensors working on the principle of FRET (Förster Resonance Energy Transfer). A simple numerical Zemax model has been used to optimize the CPC tip geometry for a step-index multimode...... polymer optical fiber for an excitation and emission wavelength of 550 nm and 650nm, respectively. The model suggests an increase of a factor of 1.6 to 4 in the collected fluorescent power for an ideal CPC tip, as compared to the plane-cut fiber tip for fiber lengths between 5 and 45mm...

  6. A Solution-Based Temperature Sensor Using the Organic Compound CuTsPc

    Directory of Open Access Journals (Sweden)

    Shahino Mah Abdullah

    2014-06-01

    Full Text Available An electrochemical cell using an organic compound, copper (II phthalocyanine-tetrasulfonic acid tetrasodium salt (CuTsPc, has been fabricated and investigated as a solution-based temperature sensor. The capacitance and resistance of the ITO/CuTsPc solution/ITO chemical cell has been characterized as a function of temperature in the temperature range of 25–80 °C. A linear response with minimal hysteresis is observed. The fabricated temperature sensor has shown high consistency and sensitive response towards a specific range of temperature values.

  7. Stability and electronic structure of Zr-based ternary metallic glasses and relevant compounds

    International Nuclear Information System (INIS)

    Hasegawa, M.; Soda, K.; Sato, H.; Suzuki, T.; Taketomi, T.; Takeuchi, T.; Kato, H.; Mizutani, U.

    2007-01-01

    The electronic structure of the Zr-based metallic glasses has been investigated by theoretical and experimental approaches. One approach is band calculations of the Zr 2 Ni (Zr 66.7 Ni 33.3 ) compound to investigate the electronic structure of the Zr 66.7 Ni 33.3 metallic glass (ΔT x = 0 K) of which the local atomic structure is similar to that of the Zr 2 Ni compound. The other is photoemission spectroscopy of the Zr 50 Cu 35 Al 15 bulk metallic glass (BMG) (ΔT x = 69 K). Here ΔT x = T x - T g where T x and T g are crystallization and glass transition temperature, respectively. Both results and previous ones on the Zr 55 Cu 30 Ni 5 Al 10 BMG indicate that there is a pseudogap at the Fermi level in the electronic structure of these Zr-based metallic glasses, independent of the value of the ΔT x . This implies that the pseudogap at the Fermi level is one of the factors that stabilize the glass phase of Zr-based metallic glasses

  8. Efficient fluorescent deep-blue and hybrid white emitting devices based on carbazole/benzimidazole compound

    KAUST Repository

    Yang, Xiaohui

    2011-07-28

    We report the synthesis, photophysics, and electrochemical characterization of carbazole/benzimidazole-based compound (Cz-2pbb) and efficient fluorescent deep-blue light emitting devices based on Cz-2pbb with the peak external quantum efficiency of 4.1% and Commission Internationale dÉnclairage coordinates of (0.16, 0.05). Efficient deep-blue emission as well as high triplet state energy of Cz-2pbb enables fabrication of hybrid white organic light emitting diodes with a single emissive layer. Hybrid white emitting devices based on Cz-2pbb show the peak external quantum efficiency exceeding 10% and power efficiency of 14.8 lm/W at a luminance of 500 cd/m2. © 2011 American Chemical Society.

  9. High Density Hydrogen Storage System Demonstration Using NaAlH4 Based Complex Compound Hydrides

    Energy Technology Data Exchange (ETDEWEB)

    Daniel A. Mosher; Xia Tang; Ronald J. Brown; Sarah Arsenault; Salvatore Saitta; Bruce L. Laube; Robert H. Dold; Donald L. Anton

    2007-07-27

    This final report describes the motivations, activities and results of the hydrogen storage independent project "High Density Hydrogen Storage System Demonstration Using NaAlH4 Based Complex Compound Hydrides" performed by the United Technologies Research Center under the Department of Energy Hydrogen Program, contract # DE-FC36-02AL67610. The objectives of the project were to identify and address the key systems technologies associated with applying complex hydride materials, particularly ones which differ from those for conventional metal hydride based storage. This involved the design, fabrication and testing of two prototype systems based on the hydrogen storage material NaAlH4. Safety testing, catalysis studies, heat exchanger optimization, reaction kinetics modeling, thermochemical finite element analysis, powder densification development and material neutralization were elements included in the effort.

  10. Accelerating Multiple Compound Comparison Using LINGO-Based Load-Balancing Strategies on Multi-GPUs

    OpenAIRE

    Lin, Chun-Yuan; Wang, Chung-Hung; Hung, Che-Lun; Lin, Yu-Shiang

    2015-01-01

    Compound comparison is an important task for the computational chemistry. By the comparison results, potential inhibitors can be found and then used for the pharmacy experiments. The time complexity of a pairwise compound comparison is O(n 2), where n is the maximal length of compounds. In general, the length of compounds is tens to hundreds, and the computation time is small. However, more and more compounds have been synthesized and extracted now, even more than tens of millions. Therefore,...

  11. A Concentrator Photovoltaic System Based on a Combination of Prism-Compound Parabolic Concentrators

    Directory of Open Access Journals (Sweden)

    Ngoc Hai Vu

    2016-08-01

    Full Text Available We present a cost-effective concentrating photovoltaic system composed of a prism and a compound parabolic concentrator (P-CPC. In this approach, the primary collector consists of a prism, a solid compound parabolic concentrator (CPC, and a slab waveguide. The prism, which is placed on the input aperture of CPC, directs the incoming sunlight beam to be parallel with the main axes of parabolic rims of CPC. Then, the sunlight is reflected at the parabolic rims and concentrated at the focal point of these parabolas. A slab waveguide is coupled at the output aperture of the CPC to collect focused sunlight beams and to guide them to the solar cell. The optical system was modeled and simulated with commercial ray tracing software (LightTools™. Simulation results show that the optical efficiency of a P-CPC can achieve up to 89%. when the concentration ratio of the P-CPC is fixed at 50. We also determine an optimal geometric structure of P-CPC based on simulation. Because of the simplicity of the P-CPC structure, a lower-cost mass production process is possible. A simulation based on optimal structure of P-CPC was performed and the results also shown that P-CPC has high angular tolerance for input sunlight. The high tolerance of the input angle of sunlight allows P-CPC solar concentrator utilize a single sun tracking system instead of a highly precise dual suntracking system as cost effective solution.

  12. Two 8-Hydroxyquinolinate Based Supramolecular Coordination Compounds: Synthesis, Structures and Spectral Properties

    Directory of Open Access Journals (Sweden)

    Chengfeng Zhu

    2017-03-01

    Full Text Available Two new Cr(III complexes based on 2-substituted 8-hydroxyquinoline ligands, namely [Cr(L13] (1, (HL1=(E-2-[2-(4-nitro-phenyl-vinyl]-8-hydroxy-quinoline and [Cr(L23] (2, (HL2=(E-2-[2-(4-chloro-phenylvinyl]-8-hydroxy-quinoline, were prepared by a facile hydrothermal method and characterized thoroughly by single crystal X-ray diffraction, powder X-ray diffraction, FTIR, TGA, ESI-MS, UV-Visible absorption spectra and fluorescence emission spectra. Single crystal X-ray diffraction analyses showed that the two compounds featured 3D supramolecular architectures constructed from noncovalent interactions, such as π···π stacking, C-H···π, C-H···O, C-Cl···π, C-H···Cl interactions. The thermogravimetric analysis and ESI-MS study of compounds 1 and 2 suggested that the Cr(III complexes possessed good stability both in solid and solution. In addition, the ultraviolet and fluorescence response of the HL1 and HL2 shown marked changes upon their complexation with Cr(III ion, which indicated that the two 8-hydroxyquinolinate based ligand are promising heavy metal chelating agent for Cr3+.

  13. A review of plant-based compounds and medicinal plants effective on atherosclerosis

    Directory of Open Access Journals (Sweden)

    Mehrnoosh Sedighi

    2017-01-01

    Full Text Available Atherosclerosis is one of the most important cardiovascular diseases that involve vessels through the development of fatty streaks and plaques. Plant-based compounds can help treat or prevent atherosclerosis through affecting the involved factors. The main purpose of this review article is to investigate and introduce medicinal plants and their potential activities regarding antioxidant properties, effective on lipids level and development of plaque, atherosclerosis, and progression of atherosclerosis as well as the development of cardiovascular disease and ischemia. To search for the relevant articles indexed in Information Sciences Institute, PubMed, Scientific Information Database, IranMedex, and Scopus between 1980 and 2013, with further emphasis on those indexed from 2004 to 2015, we used these search terms: atherosclerosis, antioxidant, cholesterol, inflammation, and the medicinal plants below. Then, the articles with inclusion criteria were used in the final analysis of the findings. Plant-based active compounds, including phenols, flavonoids, and antioxidants, can be effective on atherosclerosis predisposing factors and hence in preventing this disease and associated harmful complications, especially through reducing cholesterol, preventing increase in free radicals, and ultimately decreasing vascular plaque and vascular resistance. Hence, medicinal plants can contribute to treating atherosclerosis and preventing its progression through reducing cholesterolemia, free radicals, inflammation, vascular resistance, and certain enzymes. They, alone or in combination with hypocholesterolemic drugs, can therefore be useful for patients with hyperlipidemia and its complications.

  14. A novel tyrosinase biosensor based on hydroxyapatite-chitosan nanocomposite for the detection of phenolic compounds

    International Nuclear Information System (INIS)

    Lu Limin; Zhang Li; Zhang Xiaobing; Huan Shuangyan; Shen Guoli; Yu Ruqin

    2010-01-01

    A novel tyrosinase biosensor based on hydroxyapatite nanoparticles (nano-HA)-chitosan nanocomposite has been developed for the detection of phenolic compounds. The uniform and size controlled nano-HA was synthesized by hydrothermal method, and its morphological characterization was examined by transmission electron microscope (TEM). Tyrosinase was then immobilized on a nano-HA-chitosan nanocomposite-modified gold electrode. Electrochemical impedance spectroscopy and cyclic voltammetry were used to characterize the sensing film. The prepared biosensor was applied to determine phenolic compounds by monitoring the reduction signal of the biocatalytically produced quinone species at -0.2 V (vs. saturated calomel electrode). The effects of the pH, temperature and applied potential on the biosensor performance were investigated, and experimental conditions were optimized. The biosensor exhibited a linear response to catechol over a wide concentration range from 10 nM to 7 μM, with a high sensitivity of 2.11 x 10 3 μA mM -1 cm -2 , and a limit of detection down to 5 nM (based on S/N = 3). The apparent Michaelis-Menten constants of the enzyme electrode were estimated to be 3.16, 1.31 and 3.52 μM for catechol, phenol and m-cresol, respectively. Moreover, the stability and reproducibility of this biosensor were evaluated with satisfactory results.

  15. Anisotropy of the Seebeck and Nernst coefficients in parent compounds of the iron-based superconductors

    Science.gov (United States)

    Matusiak, Marcin; Babij, Michał; Wolf, Thomas

    2018-03-01

    In-plane longitudinal and transverse thermoelectric phenomena in two parent compounds of iron-based superconductors are studied. Namely, the Seebeck (S ) and Nernst (ν) coefficients were measured in the temperature range 10-300 K for BaF e2A s2 and CaF e2A s2 single crystals that were detwinned in situ. The thermoelectric response shows sizable anisotropy in the spin density wave (SDW) state for both compounds, while some dissimilarities in the vicinity of the SDW transition can be attributed to the different nature of the phase change in BaF e2A s2 and CaF e2A s2 . Temperature dependences of S and ν can be described within a two-band model that contains a contribution from highly mobile, probably Dirac, electrons. The Dirac band seems to be rather isotropic, whereas most of the anisotropy in the transport phenomena could be attributed to "regular" holelike charge carriers. We also observe that the off-diagonal element of the Peltier tensor αx y is not the same for the a and b orthorhombic axes, which indicates that the widely used Mott formula is not applicable to the SDW state of iron-based superconductors.

  16. Research of Compound Control for DC Motor System Based on Global Sliding Mode Disturbance Observer

    Directory of Open Access Journals (Sweden)

    He Zhang

    2014-01-01

    Full Text Available Aiming at the problems of modeling errors, parameter variations, and load moment disturbances in DC motor control system, one global sliding mode disturbance observer (GSMDO is proposed based on the global sliding mode (GSM control theory. The output of GSMDO is used as the disturbance compensation in control system, which can improve the robust performance of DC motor control system. Based on the designed GSMDO in inner loop, one compound controller, composed of a feedback controller and a feedforward controller, is proposed in order to realize the position tracking of DC motor system. The gains of feedback controller are obtained by means of linear quadratic regulator (LQR optimal control theory. Simulation results present that the proposed control scheme possesses better tracking properties and stronger robustness against modeling errors, parameter variations, and friction moment disturbances. Moreover, its structure is simple; therefore it is easy to be implemented in engineering.

  17. Microstructures and thermoelectric properties of GeSbTe based layered compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yan, F.; Zhu, T.J.; Zhao, X.B. [Zhejiang University, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Hangzhou (China); Dong, S.R. [Zhejiang University, Department of Information and Electronics Engineering, Hangzhou (China)

    2007-08-15

    Microstructures and thermoelectric properties of Ge{sub 1}Sb{sub 2}Te{sub 4} and Ge{sub 2}Sb{sub 2}Te{sub 5} chalcogenide semiconductors have been investigated to explore the possibility of their thermoelectric applications. The phase transformation from the face-centered cubic to hexagonal structure was observed in Ge{sub 2}Sb{sub 2}Te{sub 5} compounds prepared by the melt spinning technique. The Seebeck coefficient and electrical resistivity of the alloys were increased due to the enhanced scattering of charge carriers at grain boundaries. The maximum power factors of the rapidly solidified Ge{sub 1}Sb{sub 2}Te{sub 4} and Ge{sub 2}Sb{sub 2}Te{sub 5} attained 0.975 x 10{sup -3} Wm{sup -1}K{sup -2} at 750 K and 0.767 x 10{sup -3} Wm{sup -1}K{sup -2} at 643 K respectively, higher than those of water quenched counterparts, implying that thermoelectric properties of GeSbTe based layered compounds can be improved by grain refinement. The present results show this class of chalcogenide semiconductors is promising for thermoelectric applications. (orig.)

  18. Template-based combinatorial enumeration of virtual compound libraries for lipids.

    Science.gov (United States)

    Sud, Manish; Fahy, Eoin; Subramaniam, Shankar

    2012-09-25

    A variety of software packages are available for the combinatorial enumeration of virtual libraries for small molecules, starting from specifications of core scaffolds with attachments points and lists of R-groups as SMILES or SD files. Although SD files include atomic coordinates for core scaffolds and R-groups, it is not possible to control 2-dimensional (2D) layout of the enumerated structures generated for virtual compound libraries because different packages generate different 2D representations for the same structure. We have developed a software package called LipidMapsTools for the template-based combinatorial enumeration of virtual compound libraries for lipids. Virtual libraries are enumerated for the specified lipid abbreviations using matching lists of pre-defined templates and chain abbreviations, instead of core scaffolds and lists of R-groups provided by the user. 2D structures of the enumerated lipids are drawn in a specific and consistent fashion adhering to the framework for representing lipid structures proposed by the LIPID MAPS consortium. LipidMapsTools is lightweight, relatively fast and contains no external dependencies. It is an open source package and freely available under the terms of the modified BSD license.

  19. Polyoxometalate-based Catalysts for Toxic Compound Decontamination and Solar Energy Conversion

    Science.gov (United States)

    Guo, Weiwei

    Polyoxometalates (POMs) have been attracting interest from researchers in the fields of Inorganic Chemistry, Physical Chemistry, Biomolecular Chemistry, etc. Their unique structures and properties render them versatile and facilitate applications in medicine, magnetism, electrochemistry, photochemistry and catalysis. In particular, toxic compound (chemical warfare agents (CWAs) and toxic industrial compounds (TICs)) decontamination and solar energy conversion by POM-based materials have becoming promising and important research areas that deserve much attention. The focus of this thesis is to explore the structural features of POMs, to develop POM-based materials and to investigate their applications in toxic compound decontamination and solar energy conversion. The first part of this thesis gives a general introduction on the history, structures, properties and applications of POMs. The second part reports the synthesis, structures, and reactivity of different types of POMs in the destruction of TICs and CWAs. Three tetra-n-butylammonium (TBA) salts of polyvanadotungstates, [n-Bu4N]6[ PW9V3], [n-Bu4N] 5H2PW8V4O40 (PW 8V4), [n-Bu4N]4H 5PW6V6O40· 20H2O (PW6V6) are discussed in detail. These vanadium-substituted Keggin type POMs show effective activity for the aerobic oxidation of formaldehyde (a major TIC and human-environment carcingen) to formic acid under ambient conditions. Moreover, two types of POMs have also been developed for the removal of CWAs and/or their simulants. Specifically, a layered manganese(IV)-containing heteropolyvanadate with a 1:14 Stoichiometry, K4Li2[MnV14O40]˙21H2 O has been prepared. Its catalytic activity for oxidative removal of 2-chloroethyl ethyl sulfide (a mustard simulant) is discussed. The second type of POM developed for decontamination of CWAs and their simulants is the new one-dimensional polymeric polyniobate (P-PONb), K12[Ti 2O2][GeNb12O40]˙19H2O (KGeNb). The complex has been applied to the decontamination of a wide range

  20. Polymer optical fiber compound parabolic concentrator tip for enhanced coupling efficiency for fluorescence based glucose sensors

    DEFF Research Database (Denmark)

    Hassan, Hafeez Ul; Nielsen, Kristian; Aasmul, Søren

    2015-01-01

    We demonstrate that the light excitation and capturing efficiency of fluorescence based fiber-optical sensors can be significantly increased by using a CPC (Compound Parabolic Concentrator) tip instead of the standard plane-cut tip. We use Zemax modelling to find the optimum CPC tip profile...... and fiber length of a polymer optical fiber diabetes sensor for continuous monitoring of glucose levels. We experimentally verify the improved performance of the CPC tipped sensor and the predicted production tolerances. Due to physical size requirements when the sensor has to be inserted into the body...... a non-optimal fiber length of 35 mm is chosen. For this length an average improvement in efficiency of a factor of 1.7 is experimentally demonstrated and critically compared to the predicted ideal factor of 3 in terms of parameters that should be improved through production optimization....

  1. Activity Prediction of Schiff Base Compounds using Improved QSAR Models of Cinnamaldehyde Analogues and Derivatives

    Directory of Open Access Journals (Sweden)

    Hui Wang

    2015-10-01

    Full Text Available In past work, QSAR (quantitative structure-activity relationship models of cinnamaldehyde analogues and derivatives (CADs have been used to predict the activities of new chemicals based on their mass concentrations, but these approaches are not without shortcomings. Therefore, molar concentrations were used instead of mass concentrations to determine antifungal activity. New QSAR models of CADs against Aspergillus niger and Penicillium citrinum were established, and the molecular design of new CADs was performed. The antifungal properties of the designed CADs were tested, and the experimental Log AR values were in agreement with the predicted Log AR values. The results indicate that the improved QSAR models are more reliable and can be effectively used for CADs molecular design and prediction of the activity of CADs. These findings provide new insight into the development and utilization of cinnamaldehyde compounds.

  2. Fluorescent deep-blue and hybrid white emitting devices based on a naphthalene-benzofuran compound

    KAUST Repository

    Yang, Xiaohui

    2013-08-01

    We report the synthesis, photophysics and electrochemical properties of naphthalene-benzofuran compound 1 and its application in organic light emitting devices. Fluorescent deep-blue emitting devices employing 1 as the emitting dopant embedded in 4-4′-bis(9-carbazolyl)-2,2′-biphenyl (CBP) host show the peak external quantum efficiency of 4.5% and Commission Internationale d\\'Énclairage (CIE) coordinates of (0.15, 0.07). Hybrid white devices using fluorescent blue emitting layer with 1 and a phosphorescent orange emitting layer based on an iridium-complex show the peak external quantum efficiency above 10% and CIE coordinates of (0.31, 0.37). © 2013 Published by Elsevier B.V.

  3. Tantalum oxide-based compounds as new non-noble cathodes for polymer electrolyte fuel cell

    International Nuclear Information System (INIS)

    Ishihara, Akimitsu; Tamura, Motoko; Matsuzawa, Koichi; Mitsushima, Shigenori; Ota, Ken-ichiro

    2010-01-01

    Tantalum oxide-based compounds were examined as new non-noble cathodes for polymer electrolyte fuel cell. Tantalum carbonitride powder was partially oxidized under a trace amount of oxygen gas at 900 o C for 4 or 8 h. Onset potential for oxygen reduction reaction (ORR) of the specimen heat-treated for 8 h was 0.94 V vs. reversible hydrogen electrode in 0.1 mol dm -3 sulfuric acid at 30 o C. The partial oxidation of tantalum carboniride was effective to enhance the catalytic activity for the ORR. The partially oxidized specimen with highest catalytic activity had ca. 5.25 eV of ionization potential, indicating that there was most suitable strength of the interaction of oxygen and tantalum on the catalyst surface.

  4. Polymer optical fiber compound parabolic concentrator tip for enhanced coupling efficiency for fluorescence based glucose sensors.

    Science.gov (United States)

    Hassan, Hafeez Ul; Nielsen, Kristian; Aasmul, Soren; Bang, Ole

    2015-12-01

    We demonstrate that the light excitation and capturing efficiency of fluorescence based fiber-optical sensors can be significantly increased by using a CPC (Compound Parabolic Concentrator) tip instead of the standard plane-cut tip. We use Zemax modelling to find the optimum CPC tip profile and fiber length of a polymer optical fiber diabetes sensor for continuous monitoring of glucose levels. We experimentally verify the improved performance of the CPC tipped sensor and the predicted production tolerances. Due to physical size requirements when the sensor has to be inserted into the body a non-optimal fiber length of 35 mm is chosen. For this length an average improvement in efficiency of a factor of 1.7 is experimentally demonstrated and critically compared to the predicted ideal factor of 3 in terms of parameters that should be improved through production optimization.

  5. Stochastic Interest Model Based on Compound Poisson Process and Applications in Actuarial Science

    Directory of Open Access Journals (Sweden)

    Shilong Li

    2017-01-01

    Full Text Available Considering stochastic behavior of interest rates in financial market, we construct a new class of interest models based on compound Poisson process. Different from the references, this paper describes the randomness of interest rates by modeling the force of interest with Poisson random jumps directly. To solve the problem in calculation of accumulated interest force function, one important integral technique is employed. And a conception called the critical value is introduced to investigate the validity condition of this new model. We also discuss actuarial present values of several life annuities under this new interest model. Simulations are done to illustrate the theoretical results and the effect of parameters in interest model on actuarial present values is also analyzed.

  6. A process-based emission model of volatile organic compounds from silage sources on farms

    DEFF Research Database (Denmark)

    Bonifacio, H. F.; Rotz, C. A.; Hafner, S. D.

    2017-01-01

    Silage on dairy farms can emit large amounts of volatile organic compounds (VOCs), a precursor in the formation of tropospheric ozone. Because of the challenges associated with direct measurements, process-based modeling is another approach for estimating emissions of air pollutants from sources...... was evaluated using ethanol and methanol emissions measured from conventional silage piles (CSP), silage bags (SB), total mixed rations (TMR), and loose corn silage (LCS) at a commercial dairy farm in central California. With transport coefficients for ethanol refined using experimental data from our previous......% if feeds were delivered as four feedings per day rather than as one. Reducing the exposed face of storage can also be useful. Simulated use of silage bags resulted in 90% and 18% reductions in emissions from the storage face and whole farm, respectively....

  7. Binding thermodynamics discriminates fragments from druglike compounds: a thermodynamic description of fragment-based drug discovery.

    Science.gov (United States)

    Williams, Glyn; Ferenczy, György G; Ulander, Johan; Keserű, György M

    2017-04-01

    Small is beautiful - reducing the size and complexity of chemical starting points for drug design allows better sampling of chemical space, reveals the most energetically important interactions within protein-binding sites and can lead to improvements in the physicochemical properties of the final drug. The impact of fragment-based drug discovery (FBDD) on recent drug discovery projects and our improved knowledge of the structural and thermodynamic details of ligand binding has prompted us to explore the relationships between ligand-binding thermodynamics and FBDD. Information on binding thermodynamics can give insights into the contributions to protein-ligand interactions and could therefore be used to prioritise compounds with a high degree of specificity in forming key interactions. Copyright © 2016 Elsevier Ltd. All rights reserved.

  8. EuroFIR-BASIS - a combined composition and biological activity database for bioactive compounds in plant-based foods

    DEFF Research Database (Denmark)

    Gry, Jørn; Black, Lucinda; Eriksen, Folmer Damsted

    2007-01-01

    Mounting evidence suggests that certain non-nutrient bioactive compounds promote optimal human health and reduce the risk of chronic disease. An Internet-deployed database, EuroFIR-BASIS, which uniquely combines food composition and biological effects data for plant-based bioactive compounds......, is being developed. The database covers multiple compound classes and 330 major food plants and their edible parts with data sourced from quality-assessed, peer-reviewed literature. The database will be a valuable resource for food regulatory and advisory bodies, risk authorities, epidemiologists...... and researchers interested in diet and health relationships, and product developers within the food industry....

  9. Criteria for extending the operation periods of thermoelectric converters based on IV-VI compounds

    Energy Technology Data Exchange (ETDEWEB)

    Sadia, Yatir, E-mail: yatttir@yahoo.com [Department of Materials Engineering, Ben-Gurion University of the Negev, Beer-Sheva (Israel); Ohaion-Raz, Tsion [Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva (Israel); Ben-Yehuda, Ohad; Korngold, Meidad; Gelbstein, Yaniv [Department of Materials Engineering, Ben-Gurion University of the Negev, Beer-Sheva (Israel)

    2016-09-15

    The recent energy demands affected by the dilution of conventional energy resources and the growing awareness of environmental considerations, had positioned the research of renewable energy conversion methods in general and of thermoelectric direct conversion of thermal into electrical energies in particular, in the forefront of the currently active applicative sciences. IV-VI thermoelectric compounds (e.g. GeTe, PbTe and SnTe) and their alloys comprise some of the most efficient thermoelectric compositions ever reported. Yet a proper utilization of such materials in practical thermoelectric devices, still requires an overcoming the so-called technological “valley of death”, including among others, transport properties' degradation, due to sublimation of volatile Te rich species, while being subjected to elevated temperatures for long periods of time. In an attempt to establish practical operation criteria for extending the operation periods of such thermoelectric converters, it is currently shown based on thermal gravimetric and metallurgical considerations that such harmful sublimation can be practically bridged over by limiting the maximal operating temperatures to the 410–430 °C range for GeTe rich alloys and to 510–530 °C for PbTe and SnTe rich alloys, depending of the thermoelectric leg's diameter. - Graphical abstract: Evaporation rate in the GeTe and PbTe system showing the measured evaporation rates and the maximal operating temperatures for different compositions. In addition, the microstructure after evaporation is shown for PbTe, TAGS-85, and doped Pb{sub 0.13}Ge{sub 087}Te. Display Omitted - Highlights: • Evaporation rates of GeTe and PbTe based thermoelectric compounds were determined. • A criterion for their maximum operating temperature was established. • The materials showed phase separations and off-stoichiometry compositions.

  10. Synthesis, Processing, and Thermoelectric Properties of Germanium-Antimony-Tellurium Based Compounds and Alloys

    Science.gov (United States)

    Williams, Jared Brett

    Society has become increasingly more aware of the negative impacts which nonrenewable energy sources have on the environment, and therefore the search for new and more efficient means of energy production has become an important research endeavor. Thermoelectric modules possess the unique ability to convert wasted heat into useful electrical energy via solid state processes, which could vastly improve the efficiency of a number of applications. The materials which accomplish this are typically comprised of semiconductors which exhibit high electrical conductivity, Seebeck coefficient, and thermal resistivity. Together these properties give us a gauge for the overall efficiency of the thermal to electrical energy conversion. Phase change materials are a class of materials primarily used for optical data storage in CDs, DVDs, and Blu-Ray discs. Today's state of the art phase change materials are based on alloys of GeTe and Sb2Te3. These materials have also been found to exhibit high thermoelectric efficiencies. These high efficiencies stem from their complex crystal structure and degenerate semiconducting nature. The purpose of this work was to study and engineer the thermoelectric properties of various alloys and compounds which belong to this family of materials. Specifically studied were the compounds Ge4SbTe5 and Ge17Sb2Te20. In each case various synthesis and processing strategies were implemented to increase the thermoelectric performance and better understand the fundamental electrical and thermal properties. Finally various proposals for future work on these materials are presented, all of which are based on the findings described herein.

  11. Nanomaterial-Based Sensing and Biosensing of Phenolic Compounds and Related Antioxidant Capacity in Food

    Directory of Open Access Journals (Sweden)

    Flavio Della Pelle

    2018-02-01

    Full Text Available Polyphenolic compounds (PCs have received exceptional attention at the end of the past millennium and as much at the beginning of the new one. Undoubtedly, these compounds in foodstuffs provide added value for their well-known health benefits, for their technological role and also marketing. Many efforts have been made to provide simple, effective and user friendly analytical methods for the determination and antioxidant capacity (AOC evaluation of food polyphenols. In a parallel track, over the last twenty years, nanomaterials (NMs have made their entry in the analytical chemistry domain; NMs have, in fact, opened new paths for the development of analytical methods with the common aim to improve analytical performance and sustainability, becoming new tools in quality assurance of food and beverages. The aim of this review is to provide information on the most recent developments of new NMs-based tools and strategies for total polyphenols (TP determination and AOC evaluation in food. In this review optical, electrochemical and bioelectrochemical approaches have been reviewed. The use of nanoparticles, quantum dots, carbon nanomaterials and hybrid materials for the detection of polyphenols is the main subject of the works reported. However, particular attention has been paid to the success of the application in real samples, in addition to the NMs. In particular, the discussion has been focused on methods/devices presenting, in the opinion of the authors, clear advancement in the fields, in terms of simplicity, rapidity and usability. This review aims to demonstrate how the NM-based approaches represent valid alternatives to classical methods for polyphenols analysis, and are mature to be integrated for the rapid quality assessment of food quality in lab or directly in the field.

  12. Nanomaterial-Based Sensing and Biosensing of Phenolic Compounds and Related Antioxidant Capacity in Food.

    Science.gov (United States)

    Della Pelle, Flavio; Compagnone, Dario

    2018-02-04

    Polyphenolic compounds (PCs) have received exceptional attention at the end of the past millennium and as much at the beginning of the new one. Undoubtedly, these compounds in foodstuffs provide added value for their well-known health benefits, for their technological role and also marketing. Many efforts have been made to provide simple, effective and user friendly analytical methods for the determination and antioxidant capacity (AOC) evaluation of food polyphenols. In a parallel track, over the last twenty years, nanomaterials (NMs) have made their entry in the analytical chemistry domain; NMs have, in fact, opened new paths for the development of analytical methods with the common aim to improve analytical performance and sustainability, becoming new tools in quality assurance of food and beverages. The aim of this review is to provide information on the most recent developments of new NMs-based tools and strategies for total polyphenols (TP) determination and AOC evaluation in food. In this review optical, electrochemical and bioelectrochemical approaches have been reviewed. The use of nanoparticles, quantum dots, carbon nanomaterials and hybrid materials for the detection of polyphenols is the main subject of the works reported. However, particular attention has been paid to the success of the application in real samples, in addition to the NMs. In particular, the discussion has been focused on methods/devices presenting, in the opinion of the authors, clear advancement in the fields, in terms of simplicity, rapidity and usability. This review aims to demonstrate how the NM-based approaches represent valid alternatives to classical methods for polyphenols analysis, and are mature to be integrated for the rapid quality assessment of food quality in lab or directly in the field.

  13. Synthesis of new heterocyclic compounds based on pyrazolopyridine scaffold and evaluation of their neuroprotective potential in MPP+-induced neurodegeneration.

    Science.gov (United States)

    Jouha, Jabrane; Loubidi, Mohammed; Bouali, Jamila; Hamri, Salha; Hafid, Abderrafia; Suzenet, Franck; Guillaumet, Gérald; Dagcı, Taner; Khouili, Mostafa; Aydın, Fadime; Saso, Luciano; Armagan, Güliz

    2017-03-31

    Neurodegenerative disorders including Alzheimer's disease, Parkinson's disease, and Huntington's disease affect millions of people in the world. Thus several new approaches to treat brain disorders are under development. The aim of the present study is to synthesize potential neuroprotective heterocyclic compounds based on pyrazolopyridine derivatives and then to evaluate their effects in MPP + -induced neurodegeneration in human neuroblastoma cell line (SH-SY5Y cells). The effects of the compounds on cell viability were measured by MTT assay and the changes in apoptosis-related proteins including bax, Bcl-2, Bcl-xl and caspase-3 were investigated by western blot technique. Based on the cell viability results obtained by MTT assay, the percentage of neuroprotection-induced by compounds against MPP + -induced neurotoxicity in SH-SY5Y cells was between 20% and 30% at 5 μM concentrations of all synthesized compounds. Moreover, the downregulation in pro-apoptotic proteins including bax and caspase-3 were found following the novel synthesized compounds treatments and these effects were observed in a dose-dependent manner. Our results provide an evidence that these heterocyclic compounds based on pyrazolopyridine derivatives may have a role on dopaminergic neuroprotection via antiapoptotic pathways. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

  14. In silico tools used for compound selection during target-based drug discovery and development.

    Science.gov (United States)

    Caldwell, Gary W

    2015-01-01

    The target-based drug discovery process, including target selection, screening, hit-to-lead (H2L) and lead optimization stage gates, is the most common approach used in drug development. The full integration of in vitro and/or in vivo data with in silico tools across the entire process would be beneficial to R&D productivity by developing effective selection criteria and drug-design optimization strategies. This review focuses on understanding the impact and extent in the past 5 years of in silico tools on the various stage gates of the target-based drug discovery approach. There are a large number of in silico tools available for establishing selection criteria and drug-design optimization strategies in the target-based approach. However, the inconsistent use of in vitro and/or in vivo data integrated with predictive in silico multiparameter models throughout the process is contributing to R&D productivity issues. In particular, the lack of reliable in silico tools at the H2L stage gate is contributing to the suboptimal selection of viable lead compounds. It is suggested that further development of in silico multiparameter models and organizing biologists, medicinal and computational chemists into one team with a single accountable objective to expand the utilization of in silico tools in all phases of drug discovery would improve R&D productivity.

  15. Carbon based secondary compounds do not provide protection against heavy metal road pollutants in epiphytic macrolichens.

    Science.gov (United States)

    Gauslaa, Yngvar; Yemets, Olena A; Asplund, Johan; Solhaug, Knut Asbjørn

    2016-01-15

    Lichens are useful monitoring organisms for heavy metal pollution. They are high in carbon based secondary compounds (CBSCs) among which some may chelate heavy metals and thus increase metal accumulation. This study quantifies CBSCs in four epiphytic lichens transplanted for 6months on stands along transects from a highway in southern Norway to search for relationships between concentrations of heavy metals and CBSCs along a gradient in heavy metal pollutants. Viability parameters and concentrations of 21 elements including nutrients and heavy metals in these lichen samples were reported in a separate paper. Medullary CBSCs in fruticose lichens (Ramalina farinacea, Usnea dasypoga) were reduced in the most polluted sites, but not in foliose ones (Parmelia sulcata, Lobaria pulmonaria), whereas cortical CBSC did not change with distance from the road in any species. Strong positive correlations only occurred between the major medullary compound stictic acid present in L. pulmonaria and most heavy metals, consistent with a chelating role of stictic acid, but not of other studied CBSCs or in other species. However, heavy metal chelating did not protect L. pulmonaria against damage because this species experienced the strongest reduction in viability in the polluted sites. CBSCs with an accumulation potential for heavy metals should be quantified in lichen biomonitoring studies of heavy metals because they, like stictic acid, could overshadow pollutant inputs in some species rendering biomonitoring data less useful. In the two fruticose lichen species, CBSCs decreased with increasing heavy metal concentration, probably because heavy metal exposure impaired secondary metabolism. Thus, we found no support for a heavy metal protection role of any CBSCs in studied epiphytic lichens. No intraspecific relationships occurred between CBSCs versus N or C/N-ratio. Interspecifically, medullary CBSCs decreased and cortical CBSCs increased with increasing C/N-ratio. Copyright © 2015

  16. Quartz tuning fork based sensor for detection of volatile organic compounds: towards breath analysis

    Science.gov (United States)

    Sampson, Abraham; Panchal, Suresh; Phadke, Apoorva; Kashyap, A.; Suman, Jilma; Unnikrishnan, G.; Datar, Suwarna

    2018-04-01

    Several volatile organic compounds (VOCs) are present in the exhaled human breath whose concentration can vary depending on the physiological changes occurring within a human being. These changes in the concentration or the occurrence of a particular VOC can be used as signature of a particular disease in a person. In the present work, a sensor has been developed to detect VOCs such as 1,4-dimethoxy-2,3-butanediol (BD), and cyclohexanone (CH), acetone, methanol and ethanol. Except for BD and CH, the rest of the VOCs are present in a healthy person in ppm levels. CH and BD have been reported to be present in the exhaled human breath of breast cancer patients in ppm levels and can be used to distinguish between a healthy person and a person with breast cancer. The selectivity of the sensor towards these two compounds in the presence of other VOCs commonly present in human breath like acetone, ethanol and methanol has been studied. The sensor has been developed using modified Quartz Tuning Forks (QTFs) with the intent of developing an array of such sensors identifying different VOCs present in a healthy human’s breath. Two differently modified QTFs have been used to detect 1 ppm of 1,4-dimethoxy-2,3-butanediol and 20 ppm of cyclohexanone. Linear Discriminants Analysis (LDA) has been used to classify seven different VOCs. For this purpose, features extracted from sensor responses -shift in resonant frequency, response time and recovery time of the sensors- have been used as features in the model. Differently modified array of QTFs along with the use of LDA can be a useful pathway towards development of a QTF based sensor array for human breath analysis.

  17. Hexamethyldisiloxane thin films as sensitive coating for quartz crystal microbalance based volatile organic compounds sensors

    International Nuclear Information System (INIS)

    Boutamine, M.; Bellel, A.; Sahli, S.; Segui, Y.; Raynaud, P.

    2014-01-01

    Hexamethyldisiloxane (HMDSO) thin films coated quartz crystal microbalance (QCM) electrodes have been characterized for the detection of volatile organic compounds (VOCs). The sensitive coatings were plasma polymerized in pure vapor of HMDSO and HMDSO/O 2 mixture. The sensor sensitivity was evaluated by monitoring the frequency shift (∆f) of the coated QCM electrode exposed to different concentrations of VOC vapors, such as ethanol, methanol, benzene and chloroform. The isotherm response characteristics showed good reproducibility and reversibility. For all types of analyte, ∆f were found to be linearly correlated with the concentration of VOC vapor. It was shown that it is possible to tune the chemical affinity of the sensor by changing the oxygen ratio in the deposition gas mixture. Contact angle measurements (CA), attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, atomic force microscopy (AFM) and scanning electron microscopy (SEM) were used to study surface wettability, chemical composition and surface morphology of the coated QCM electrodes. ATR-FTIR analysis showed the presence of methyl groups around 840 cm −1 due to Si-(CH 3 ) 3 rocking vibration making the elaborated sensor surface hydrophobic. When the coating is performed in HMDSO/O 2 mixture, AFM and SEM images showed an increase in the effective specific surface area of the sensor due to the increase in surface roughness. Surface morphology combined with chemical composition significantly affects the sensitivity of the QCM-based sensor. - Highlights: • Hexamethyldisiloxane layers were evaluated for volatile organic compounds detection. • The kinetic response of the sensor showed good reproducibility and reversibility. • Hydrophobic coating and high specific surface area increase the sensor sensitivity. • Sensor affinity can be controlled by controlling oxygen proportion in the mixture

  18. Effects of Metallic Nanoparticles on Interfacial Intermetallic Compounds in Tin-Based Solders for Microelectronic Packaging

    Science.gov (United States)

    Haseeb, A. S. M. A.; Arafat, M. M.; Tay, S. L.; Leong, Y. M.

    2017-10-01

    Tin (Sn)-based solders have established themselves as the main alternative to the traditional lead (Pb)-based solders in many applications. However, the reliability of the Sn-based solders continues to be a concern. In order to make Sn-based solders microstructurally more stable and hence more reliable, researchers are showing great interest in investigating the effects of the incorporation of different nanoparticles into them. This paper gives an overview of the influence of metallic nanoparticles on the characteristics of interfacial intermetallic compounds (IMCs) in Sn-based solder joints on copper substrates during reflow and thermal aging. Nanocomposite solders were prepared by mechanically blending nanoparticles of nickel (Ni), cobalt (Co), zinc (Zn), molybdenum (Mo), manganese (Mn) and titanium (Ti) with Sn-3.8Ag-0.7Cu and Sn-3.5Ag solder pastes. The composite solders were then reflowed and their wetting characteristics and interfacial microstructural evolution were investigated. Through the paste mixing route, Ni, Co, Zn and Mo nanoparticles alter the morphology and thickness of the IMCs in beneficial ways for the performance of solder joints. The thickness of Cu3Sn IMC is decreased with the addition of Ni, Co and Zn nanoparticles. The thickness of total IMC layer is decreased with the addition of Zn and Mo nanoparticles in the solder. The metallic nanoparticles can be divided into two groups. Ni, Co, and Zn nanoparticles undergo reactive dissolution during solder reflow, causing in situ alloying and therefore offering an alternative route of alloy additions to solders. Mo nanoparticles remain intact during reflow and impart their influence as discrete particles. Mechanisms of interactions between different types of metallic nanoparticles and solder are discussed.

  19. Yb-based heavy fermion compounds and field tuned quantum chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Mun, Eundeok [Iowa State Univ., Ames, IA (United States)

    2010-01-01

    The motivation of this dissertation was to advance the study of Yb-based heavy fermion (HF) compounds especially ones related to quantum phase transitions. One of the topics of this work was the investigation of the interaction between the Kondo and crystalline electric field (CEF) energy scales in Yb-based HF systems by means of thermoelectric power (TEP) measurements. In these systems, the Kondo interaction and CEF excitations generally give rise to large anomalies such as maxima in ρ(T) and as minima in S(T). The TEP data were use to determine the evolution of Kondo and CEF energy scales upon varying transition metals for YbT2Zn20 (T = Fe, Ru, Os, Ir, Rh, and Co) compounds and applying magnetic fields for YbAgGe and YbPtBi. For YbT2Zn20 and YbPtBi, the Kondo and CEF energy scales could not be well separated in S(T), presumably because of small CEF level splittings. A similar effect was observed for the magnetic contribution to the resistivity. For YbAgGe, S(T) has been successfully applied to determine the Kondo and CEF energy scales due to the clear separation between the ground state and thermally excited CEF states. The Kondo temperature, TK, inferred from the local maximum in S(T), remains finite as magnetic field increases up to 140 kOe. In this dissertation we have examined the heavy quasi-particle behavior, found near the field tuned AFM quantum critical point (QCP), with YbAgGe and YbPtBi. Although the observed nFL behaviors in the vicinity of the QCP are different between YbAgGe and YbPtBi, the constructed H-T phase diagram including the two crossovers are similar. For both YbAgGe and YbPtBi, the details of the quantum criticality turn out to be complicated. We expect that YbPtBi will provide an additional example of field tuned quantum criticality, but clearly there are further experimental investigations left and more ideas needed to understand the basic physics of field-induced quantum

  20. Surface-enhanced Raman scattering (SERS)-based volatile organic compounds (VOCs) detection using plasmonic bimetallic nanogap substrate

    DEFF Research Database (Denmark)

    Wong, Chi Lok; Dinish, U. S.; Buddharaju, Kavitha Devi

    2014-01-01

    In this paper, we present surface-enhanced Raman scattering (SERS)-based volatile organic compounds (VOCs) detection with bimetallic nanogap structure substrate. Deep UV photolithography at the wavelength of 250 nm is used to pattern circular shape nanostructures. The nanogap between adjacent cir......-based VOCs detection platform for point-of-care breath analysis, homeland security, chemical sensing and environmental monitoring....

  1. Chiropractic management using a brain-based model of care for a 15-year-old adolescent boy with migraine headaches and behavioral and learning difficulties: a case report

    Science.gov (United States)

    Kuhn, Kurt W.; Cambron, Jerrilyn

    2013-01-01

    Objective The purpose of this report is to describe chiropractic management, using a brain-based model of care, of a teen who had migraine headaches and several social and learning difficulties. Clinical features A 15-year-old adolescent boy with a chronic history of migraines and more than 10 years of learning and behavioral difficulties, including attention-deficit/hyperactivity disorder, obsessive compulsive disorder, and Tourette syndrome, presented for chiropractic care. Intervention and outcome The patient received spinal manipulation and was given home physical coordination activities that were contralateral to the side of the involved basal ganglia and ipsilateral to the involved cerebellum, along with interactive metronome training. Quantitative changes were noted in neurological soft signs, tests of variables of attention Conners’ Parent Rating Scale, the California Achievement Test, grade point, and reduction of medications. The patient reported qualitative improvements in tics, attention, reading, vision, health, relationships with his peers and his family, and self-esteem. Conclusion The patient with migraine headaches and learning difficulties responded well to the course of chiropractic care. This study suggests that there may be value in a brain-based model of care in the chiropractic management of conditions that are beyond musculoskeletal in nature. PMID:24396330

  2. Use of natural compounds to improve the microbial stability of Amaranth-based homemade fresh pasta.

    Science.gov (United States)

    Del Nobile, M A; Di Benedetto, N; Suriano, N; Conte, A; Lamacchia, C; Corbo, M R; Sinigaglia, M

    2009-04-01

    A study on the use of natural antimicrobial compounds to improve the microbiological stability of refrigerated amaranth-based homemade fresh pasta is presented in this work. In particular, the antimicrobial activity of thymol, lemon extract, chitosan and grapefruit seed extract (GFSE) has been tested against mesophilic and psychrotrophic bacteria, total coliforms, Staphylococcus spp., yeasts and moulds. A sensory analysis on both fresh and cooked pasta was also run. Results suggest that chitosan and GFSE strongly increase the microbial acceptability limit of the investigated spoilage microorganisms, being the former the most effective. Thymol efficiently reduces the growth of mesophilic bacteria, psychrotrophic bacteria and Staphylococcus spp., whereas it does not affect, substantially, the growth cycle of total coliforms. Lemon extract is the less effective in preventing microbial growth. In fact, it is able to delay only total mesophilic and psychrotrophic bacterial evolution. From a sensorial point of view no significant differences were recorded between the control samples and all the types of loaded amaranth-based pasta.

  3. Ionic liquids based simultaneous ultrasonic and microwave assisted extraction of phenolic compounds from burdock leaves

    International Nuclear Information System (INIS)

    Lou Zaixiang; Wang Hongxin; Zhu Song; Chen Shangwei; Zhang Ming; Wang Zhouping

    2012-01-01

    The ionic liquids based simultaneous ultrasonic and microwave assisted extraction (IL-UMAE) technique was first proposed and applied to isolate compounds. The ionic liquids comprising a range of four anions, five 1-alkyl-3-methylimidazolium derivatives were designed and prepared. The results suggested that varying the anion and cation both had apparent effects on the extraction of phenolics. The results also showed that irradiation power, time and solid–liquid ratio significantly affected the yields. The yields of caffeic acid and quercetin obtained by IL-UMAE were higher than those by regular UMAE. Compared with conventional heat-reflux extraction (HRE), the proposed approach exhibited higher efficiency (8–17% enhanced) and shorter extraction time (from 5 h to 30 s). The results indicated ILUMAE to be a fast and efficient extraction technique. Moreover, the proposed method was validated by the reproducibility and recovery experiments. The ILUMAE method provided good recoveries (from 96.1% to 105.3%) with RSD lower than 5.2%, which indicated that the proposed method was credible. Based on the designable nature of ionic liquids, and the rapid and highly efficient performance of the proposed approach, ILUMAE provided a new alternative for preparation of various useful substances from solid samples.

  4. Improvement of Bioactive Compound Classification through Integration of Orthogonal Cell-Based Biosensing Methods

    Directory of Open Access Journals (Sweden)

    Goran N. Jovanovic

    2007-01-01

    Full Text Available Lack of specificity for different classes of chemical and biological agents, and false positives and negatives, can limit the range of applications for cell-based biosensors. This study suggests that the integration of results from algal cells (Mesotaenium caldariorum and fish chromatophores (Betta splendens improves classification efficiency and detection reliability. Cells were challenged with paraquat, mercuric chloride, sodium arsenite and clonidine. The two detection systems were independently investigated for classification of the toxin set by performing discriminant analysis. The algal system correctly classified 72% of the bioactive compounds, whereas the fish chromatophore system correctly classified 68%. The combined classification efficiency was 95%. The algal sensor readout is based on fluorescence measurements of changes in the energy producing pathways of photosynthetic cells, whereas the response from fish chromatophores was quantified using optical density. Change in optical density reflects interference with the functioning of cellular signal transduction networks. Thus, algal cells and fish chromatophores respond to the challenge agents through sufficiently different mechanisms of action to be considered orthogonal.

  5. Development of a Wireless and Passive SAW-Based Chemical Sensor for Organophosphorous Compound Detection

    Directory of Open Access Journals (Sweden)

    Fang-Qian Xu

    2015-12-01

    Full Text Available A new wireless and passive surface acoustic wave (SAW-based chemical sensor for organophosphorous compound (OC detection is presented. A 434 MHz reflective delay line configuration composed by single phase unidirectional transducers (SPUDTs and three shorted reflectors was fabricated on YZ LiNbO3 piezoelectric substrate as the sensor element. A thin fluoroalcoholpolysiloxane (SXFA film acted as the sensitive interface deposited onto the SAW propagation path between the second and last reflectors of the SAW device. The first reflector was used for the temperature compensation utilizing the difference method. The adsorption between the SXFA and OC molecules modulates the SAW propagation, especially for the time delay of the SAW, hence, the phase shifts of the reflection peaks from the corresponding reflectors can be used to characterize the target OC. Prior to the sensor fabrication, the coupling of modes (COM and perturbation theory were utilized to predict the SAW device performance and the gas adsorption. Referring to a frequency-modulated continuous wave (FMCW-based reader unit, the developed SAW chemical sensor was wirelessly characterized in gas exposure experiments for dimethylmethylphosphonate (DMMP detection. Sensor performance parameters such as phase sensitivity, repeatability, linearity, and temperature compensation were evaluated experimentally.

  6. Uranium-oxide-based catalysts for the destruction of volatile chloro-organic compounds

    International Nuclear Information System (INIS)

    Hutchings, G.; Heneghan, C.S.; Taylor, S.H.

    1996-01-01

    The industrial release of hydrocarbons and chlorine-containing organic molecules into the environment continues to attract considerable public concern, which in turn has led to governmental attempts to control such emissions. The challenge is to reduce pollution without stifling economic growth. Chlorine-containing pollutants are known to be particularly stable, and at present the main industrial process for their destruction involves thermal oxidation at 1,000 o C, an expensive process that can lead to the formation of highly toxic by-products such as dioxins and dibenzofurans. Catalytic combustion at lower temperatures could potentially destroy pollutants more efficiently (in terms of energy requirements) and without forming toxic by-products. Current industrial catalysts are based on precious metals that are deactivated rapidly by organochlorine compounds. Here we report that catalysts based on uranium oxide efficiently destroy a range of hydrocarbon and chlorine-containing pollutants, and that these catalysts are resistant to deactivation. We show that benzene, toluene, chlorobutane and chlorobenzene can be destroyed at moderate temperatures ( o C) and industrially relevant flow rates. (Author)

  7. Research of operational properties of compound based on high viscosity styrene-butadiene rubber SSBR-2560 TDAE HV

    Directory of Open Access Journals (Sweden)

    M. I. Falyakhov

    2016-01-01

    Full Text Available The article consider the influence of replacement of SSBR-2560 TDAE batch production on high viscosity SSBR-2560-TDAE HV in the tread recipe on the tire performance properties. Obtained samples were highly viscosity styrene butadiene rubber did not differ in the microstructure of the SSBR-2560 TDAE batch production. Increasing the molecular weight possible to increase the Mooney viscosity of the rubber, however, is known to one of adverse factors is the deterioration of processability of rubber compounds based on polymers. In this connection, investigated the behavior in the step mixing compound based on high viscosity SSBR rubber. We chose recipes tread of the tire with a high content of organic silicon filler. It is established that the equivalent replacement of the polymer in the tread recipe does not lead to significant changes in the basic parameters of rubber mixing. We observed a slight increase in the energy consumption for the preparation of the rubber compounds, as well as the discharge temperature at each stage. It was shown to improve the distribution of the filler in the polymer matrix for the compound based on SSBR-2560 TDAE HV. The results showed that compound based on high viscosity SSBR improves rolling resistance and traction characteristics, while maintaining abrasion in comparison with the SSBR-2560-M27 batch production. Recommended use this brand in the production of rubber car tires.

  8. BitterSweetForest: A random forest based binary classifier to predict bitterness and sweetness of chemical compounds

    Science.gov (United States)

    Banerjee, Priyanka; Preissner, Robert

    2018-04-01

    Taste of a chemical compounds present in food stimulates us to take in nutrients and avoid poisons. However, the perception of taste greatly depends on the genetic as well as evolutionary perspectives. The aim of this work was the development and validation of a machine learning model based on molecular fingerprints to discriminate between sweet and bitter taste of molecules. BitterSweetForest is the first open access model based on KNIME workflow that provides platform for prediction of bitter and sweet taste of chemical compounds using molecular fingerprints and Random Forest based classifier. The constructed model yielded an accuracy of 95% and an AUC of 0.98 in cross-validation. In independent test set, BitterSweetForest achieved an accuracy of 96 % and an AUC of 0.98 for bitter and sweet taste prediction. The constructed model was further applied to predict the bitter and sweet taste of natural compounds, approved drugs as well as on an acute toxicity compound data set. BitterSweetForest suggests 70% of the natural product space, as bitter and 10 % of the natural product space as sweet with confidence score of 0.60 and above. 77 % of the approved drug set was predicted as bitter and 2% as sweet with a confidence scores of 0.75 and above. Similarly, 75% of the total compounds from acute oral toxicity class were predicted only as bitter with a minimum confidence score of 0.75, revealing toxic compounds are mostly bitter. Furthermore, we applied a Bayesian based feature analysis method to discriminate the most occurring chemical features between sweet and bitter compounds from the feature space of a circular fingerprint.

  9. Atom-type-based AI topological descriptors: application in structure-boiling point correlations of oxo organic compounds.

    Science.gov (United States)

    Ren, Biye

    2003-01-01

    Structure-boiling point relationships are studied for a series of oxo organic compounds by means of multiple linear regression (MLR) analysis. Excellent MLR models based on the recently introduced Xu index and the atom-type-based AI indices are obtained for the two subsets containing respectively 77 ethers and 107 carbonyl compounds and a combined set of 184 oxo compounds. The best models are tested using the leave-one-out cross-validation and an external test set, respectively. The MLR model produces a correlation coefficient of r = 0.9977 and a standard error of s = 3.99 degrees C for the training set of 184 compounds, and r(cv) = 0.9974 and s(cv) = 4.16 degrees C for the cross-validation set, and r(pred) = 0.9949 and s(pred) = 4.38 degrees C for the prediction set of 21 compounds. For the two subsets containing respectively 77 ethers and 107 carbonyl compounds, the quality of the models is further improved. The standard errors are reduced to 3.30 and 3.02 degrees C, respectively. Furthermore, the results obtained from this study indicate that the boiling points of the studied oxo compound dominantly depend on molecular size and also depend on individual atom types, especially oxygen heteroatoms in molecules due to strong polar interactions between molecules. These excellent structure-boiling point models not only provide profound insights into the role of structural features in a molecule but also illustrate the usefulness of these indices in QSPR/QSAR modeling of complex compounds.

  10. Automated procedure for candidate compound selection in GCMS metabolomics based on prediction of Kovats retention index

    NARCIS (Netherlands)

    Mihaleva, V.V.; Verhoeven, H.A.; Vos, de C.H.; Hall, R.D.; Ham, van R.C.H.J.

    2009-01-01

    Motivation: Matching both the retention index (RI) and the mass spectrum of an unknown compound against a mass spectral reference library provides strong evidence for a correct identification of that compound. Data on retention indices are, however, available for only a small fraction of the

  11. Luminescence of Ce doped oxygen crystalline compounds based on Hf and Ba

    CERN Document Server

    Borisevich, A E; Lecoq, P

    2003-01-01

    The luminescence properties of the Ce-doped hafnium and barium compounds have been investigated to determine their potential as heavy scintillation materials. Compounds have been prepared by solid state synthesis. All of them have shown a bright luminescence attributed to trivalent cerium. Emission bands are peaked in the 425-475nm spectral region at room temperature.

  12. Relationships for the impact sensitivities of energetic C-nitro compounds based on bond dissociation energy.

    Science.gov (United States)

    Li, Jinshan

    2010-02-18

    The ZPE-corrected C-NO(2) bond dissociation energies (BDEs(ZPE)) of a series of model C-nitro compounds and 26 energetic C-nitro compounds have been calculated using density functional theory methods. Computed results show that for C-nitro compounds the UB3LYP calculated BDE(ZPE) is less than the UB3P86 using the 6-31G** basis set, and the UB3P86 BDE(ZPE) changes slightly with the basis set varying from 6-31G** to 6-31++G**. For the series of model C-nitro compounds with different chemical skeletons, it is drawn from NBO analysis that the order of BDE(ZPE) is not only in line with that of the NAO bond order but also with that of the energy gap between C-NO(2) bonding and antibonding orbitals. It is found that for the energetic C-nitro compounds whose drop energies (Es(dr)) are below 24.5 J a good linear correlation exists between E(dr) and BDE(ZPE), implying that these compounds ignite through the C-NO(2) dissociation mechanism. After excluding the so-called trinitrotoluene mechanism compounds, a polynomial correlation of ln(E(dr)) with the BDE(ZPE) calculated at density functional theory levels has been established successfully for the 18 C-NO(2) dissociation energetic C-nitro compounds.

  13. SEURAT-1 liver gold reference compounds: a mechanism-based review.

    Science.gov (United States)

    Jennings, Paul; Schwarz, Michael; Landesmann, Brigitte; Maggioni, Silvia; Goumenou, Marina; Bower, David; Leonard, Martin O; Wiseman, Jeffrey S

    2014-12-01

    There is an urgent need for the development of alternative methods to replace animal testing for the prediction of repeat dose chemical toxicity. To address this need, the European Commission and Cosmetics Europe have jointly funded a research program for 'Safety Evaluation Ultimately Replacing Animal Testing.' The goal of this program was the development of in vitro cellular systems and associated computational capabilities for the prediction of hepatic, cardiac, renal, neuronal, muscle, and skin toxicities. An essential component of this effort is the choice of appropriate reference compounds that can be used in the development and validation of assays. In this review, we focus on the selection of reference compounds for liver pathologies in the broad categories of cytotoxicity and lipid disorders. Mitochondrial impairment, oxidative stress, and apoptosis are considered under the category of cytotoxicity, while steatosis, cholestasis, and phospholipidosis are considered under the category of lipid dysregulation. We focused on four compound classes capable of initiating such events, i.e., chemically reactive compounds, compounds with specific cellular targets, compounds that modulate lipid regulatory networks, and compounds that disrupt the plasma membrane. We describe the molecular mechanisms of these compounds and the cellular response networks which they elicit. This information will be helpful to both improve our understanding of mode of action and help in the selection of appropriate mechanistic biomarkers, allowing us to progress the development of animal-free models with improved predictivity to the human situation.

  14. Experimental investigation of densification of powdered A15 phase in the system Nb--Al--Ge

    International Nuclear Information System (INIS)

    Modi, D.P.

    1976-02-01

    An investigation of the densification of precompounded powder of the A15 phase Nb 3 (Al,Ge) was made. The influence of various parameters such as additives, temperature, pressure and time in sintering of this material was studied. Since cold pressing followed by sintering did not produce sufficient density, the hot pressing technique was used. By hot pressing at 1450 0 C for 1 / 2 hour under 6 ksi pressure, about 95 percent densification was achieved. Results provide information that could lead to the development of a viable process for producing superconductors based on this compound. 14 figures, 17 references

  15. Room Temperature Hard Radiation Detectors Based on Solid State Compound Semiconductors: An Overview

    Science.gov (United States)

    Mirzaei, Ali; Huh, Jeung-Soo; Kim, Sang Sub; Kim, Hyoun Woo

    2018-05-01

    Si and Ge single crystals are the most common semiconductor radiation detectors. However, they need to work at cryogenic temperatures to decrease their noise levels. In contrast, compound semiconductors can be operated at room temperature due to their ability to grow compound materials with tunable densities, band gaps and atomic numbers. Highly efficient room temperature hard radiation detectors can be utilized in biomedical diagnostics, nuclear safety and homeland security applications. In this review, we discuss room temperature compound semiconductors. Since the field of radiation detection is broad and a discussion of all compound materials for radiation sensing is impossible, we discuss the most important materials for the detection of hard radiation with a focus on binary heavy metal semiconductors and ternary and quaternary chalcogenide compounds.

  16. Room Temperature Hard Radiation Detectors Based on Solid State Compound Semiconductors: An Overview

    Science.gov (United States)

    Mirzaei, Ali; Huh, Jeung-Soo; Kim, Sang Sub; Kim, Hyoun Woo

    2018-03-01

    Si and Ge single crystals are the most common semiconductor radiation detectors. However, they need to work at cryogenic temperatures to decrease their noise levels. In contrast, compound semiconductors can be operated at room temperature due to their ability to grow compound materials with tunable densities, band gaps and atomic numbers. Highly efficient room temperature hard radiation detectors can be utilized in biomedical diagnostics, nuclear safety and homeland security applications. In this review, we discuss room temperature compound semiconductors. Since the field of radiation detection is broad and a discussion of all compound materials for radiation sensing is impossible, we discuss the most important materials for the detection of hard radiation with a focus on binary heavy metal semiconductors and ternary and quaternary chalcogenide compounds.

  17. Key volatile aroma compounds of lactic acid fermented malt based beverages - impact of lactic acid bacteria strains.

    Science.gov (United States)

    Nsogning Dongmo, Sorelle; Sacher, Bertram; Kollmannsberger, Hubert; Becker, Thomas

    2017-08-15

    This study aims to define the aroma composition and key aroma compounds of barley malt wort beverages produced from fermentation using six lactic acid bacteria (LAB) strains. Gas chromatography mass spectrometry-olfactometry and flame ionization detection was employed; key aroma compounds were determined by means of aroma extract dilution analysis. Fifty-six detected volatile compounds were similar among beverages. However, significant differences were observed in the concentration of individual compounds. Key aroma compounds (flavor dilution (FD) factors ≥16) were β-damascenone, furaneol, phenylacetic acid, 2-phenylethanol, 4-vinylguaiacol, sotolon, methional, vanillin, acetic acid, nor-furaneol, guaiacol and ethyl 2-methylbutanoate. Furthermore, acetaldehyde had the greatest odor activity value of up to 4266. Sensory analyses revealed large differences in the flavor profile. Beverage from L. plantarum Lp. 758 showed the highest FD factors in key aroma compounds and was correlated to fruity flavors. Therefore, we suggest that suitable LAB strain selection may improve the flavor of malt based beverages. Copyright © 2017 Elsevier Ltd. All rights reserved.

  18. Speckle reduction process based on digital filtering and wavelet compounding in optical coherence tomography for dermatology

    Science.gov (United States)

    Gómez Valverde, Juan J.; Ortuño, Juan E.; Guerra, Pedro; Hermann, Boris; Zabihian, Behrooz; Rubio-Guivernau, José L.; Santos, Andrés.; Drexler, Wolfgang; Ledesma-Carbayo, Maria J.

    2015-07-01

    Optical Coherence Tomography (OCT) has shown a great potential as a complementary imaging tool in the diagnosis of skin diseases. Speckle noise is the most prominent artifact present in OCT images and could limit the interpretation and detection capabilities. In this work we propose a new speckle reduction process and compare it with various denoising filters with high edge-preserving potential, using several sets of dermatological OCT B-scans. To validate the performance we used a custom-designed spectral domain OCT and two different data set groups. The first group consisted in five datasets of a single B-scan captured N times (with N<20), the second were five 3D volumes of 25 Bscans. As quality metrics we used signal to noise (SNR), contrast to noise (CNR) and equivalent number of looks (ENL) ratios. Our results show that a process based on a combination of a 2D enhanced sigma digital filter and a wavelet compounding method achieves the best results in terms of the improvement of the quality metrics. In the first group of individual B-scans we achieved improvements in SNR, CNR and ENL of 16.87 dB, 2.19 and 328 respectively; for the 3D volume datasets the improvements were 15.65 dB, 3.44 and 1148. Our results suggest that the proposed enhancement process may significantly reduce speckle, increasing SNR, CNR and ENL and reducing the number of extra acquisitions of the same frame.

  19. Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.

    Science.gov (United States)

    Prosdocimi, Tommaso; Mollica, Luca; Donini, Stefano; Semrau, Marta S; Lucarelli, Anna Paola; Aiolfi, Egidio; Cavalli, Andrea; Storici, Paola; Alfei, Silvana; Brullo, Chiara; Bruno, Olga; Parisini, Emilio

    2018-05-01

    Selected members of the large rolipram-related GEBR family of type 4 phosphodiesterase (PDE4) inhibitors have been shown to facilitate long-term potentiation and to improve memory functions without causing emetic-like behavior in rodents. Despite their micromolar-range binding affinities and their promising pharmacological and toxicological profiles, few if any structure-activity relationship studies have been performed to elucidate the molecular bases of their action. Here, we report the crystal structure of a number of GEBR library compounds in complex with the catalytic domain of PDE4D as well as their inhibitory profiles for both the long PDE4D3 isoform and the catalytic domain alone. Furthermore, we assessed the stability of the observed ligand conformations in the context of the intact enzyme using molecular dynamics simulations. The longer and more flexible ligands appear to be capable of forming contacts with the regulatory portion of the enzyme, thus possibly allowing some degree of selectivity between the different PDE4 isoforms.

  20. Influence of hydrogen absorption on magnetic ordering in some zirconium-based Laves phase compounds

    International Nuclear Information System (INIS)

    Fujii, H.; Pourarian, F.; Wallace, W.E.

    1982-01-01

    Magnetization measurements were carried out on several zirconium-based hexagonal Laves phase compounds, i.e. the ZrMnsub(2+delta), (Zr,Ti)Mn 2 , Zr(Mn,Fe) 2 and Zr(Fe,Al) 2 systems and their hydrides. The absorbed hydrogen leads to a large increase (20%-30%) in volume without a change in the crystal structure. ZrMnsub(2+delta) is a weak Pauli paramagnet but becomes a spin glass near-ferromagnet by hydriding, indicating that the manganese moments are subjected to competing ferromagnetic and antiferromagnetic coupling tendencies. In the (Zrsub(1-x)Tisub(x))Mn 2 hydrides, ferromagnetic, spin-glass-like, ferromagnetic and antiferromagnetic behaviors appear at 4.2 K in the sequence of increasing x and/or decrease in hydrogen concentration. In the Zr(Mn,Fe) 2 system, the hydrogen absorption increases both the magnetic moments and the magnetic transition temperatures, while absorbed hydrogen leads to suppression of ferromagnetism in the Zr(Fe,Al) 2 system. These varied and complex magnetic behaviors are attributed to the effects of (1) variations in the interatomic distances, (2) changes in the 3d electron concentration and (3) varying local hydrogen concentrations occurring as a result of statistical fluctuations. (Auth.)

  1. Soda-based glass fabricated from Thailand quartz sands doped with silver compound

    Science.gov (United States)

    Won-in, Krit; Dararutana, Pisutti

    2012-10-01

    Yellow colored glass which used for luxury art glass in ancient time was fabricated by the addition of silver compound into the molten glass. It was proved that it was actually silver nanoparticle technology. In this work, the SiO2-(Na2O,K2O)-CaO-B2O3-Al2O3-MgO glass system was prepared in the laboratory scale based on local quartz sands from Trat Province, eastern area of Thailand as the silica raw material. Various concentrations of silver nitrate were added. After the complete conventional melting process, the bubble-free yellow glasses were yielded. Physical and optical properties such as density, refractive index and optical absorption spectra were measured. Scanning electron microscope coupled with energy dispersive spectroscopy was carried out to study their morphology. The refractive indices and densities were increased as the increase of the silver contents. Electron micrographs showed the presence of silver nanoparticle in the glass matrix. UV-VIS spectra were in good agreement with that found from SEM measurements and corresponded with the universally accepted. It was also showed that the more brilliance on the surface of the glass products was obtained after firing with a gas torch.

  2. Extraction optimization and pixel-based chemometric analysis of semi-volatile organic compounds in groundwater

    DEFF Research Database (Denmark)

    Christensen, Peter; Tomasi, Giorgio; Kristensen, Mette

    2017-01-01

    . In this study, we tested the combination of solid phase extraction (SPE) with dispersive liquid-liquid micro extraction (DLLME), or with stir bar sorptive extraction (SBSE), as an extraction method for semi-VOCs in groundwater. Combining SPE with DLLME or SBSE resulted in better separation of peaks...... in an unresolved complex mixture. SPE-DLLME was chosen as the preferred extraction method. SPE-DLLME covered a larger polarity range (logKo/w 2.0-11.2), had higher extraction efficiency at logKo/w 2.0-3.8 and 5.8-11.2, and was faster compared to SPE-SBSE. SPE-DLLME extraction combined with chemical analysis by gas...... chromatography-mass spectrometry (GC-MS) and pixel-based data analysis of summed extraction ion chromatograms (sEICs) was tested as a new method for chemical fingerprinting of semi-VOCs in 15 groundwater samples. The results demonstrate that SPE-DLLME-GC-MS provides an excellent compromise between compound...

  3. Functional Analysis of OMICs Data and Small Molecule Compounds in an Integrated "Knowledge-Based" Platform.

    Science.gov (United States)

    Dubovenko, Alexey; Nikolsky, Yuri; Rakhmatulin, Eugene; Nikolskaya, Tatiana

    2017-01-01

    Analysis of NGS and other sequencing data, gene variants, gene expression, proteomics, and other high-throughput (OMICs) data is challenging because of its biological complexity and high level of technical and biological noise. One way to deal with both problems is to perform analysis with a high fidelity annotated knowledgebase of protein interactions, pathways, and functional ontologies. This knowledgebase has to be structured in a computer-readable format and must include software tools for managing experimental data, analysis, and reporting. Here, we present MetaCore™ and Key Pathway Advisor (KPA), an integrated platform for functional data analysis. On the content side, MetaCore and KPA encompass a comprehensive database of molecular interactions of different types, pathways, network models, and ten functional ontologies covering human, mouse, and rat genes. The analytical toolkit includes tools for gene/protein list enrichment analysis, statistical "interactome" tool for the identification of over- and under-connected proteins in the dataset, and a biological network analysis module made up of network generation algorithms and filters. The suite also features Advanced Search, an application for combinatorial search of the database content, as well as a Java-based tool called Pathway Map Creator for drawing and editing custom pathway maps. Applications of MetaCore and KPA include molecular mode of action of disease research, identification of potential biomarkers and drug targets, pathway hypothesis generation, analysis of biological effects for novel small molecule compounds and clinical applications (analysis of large cohorts of patients, and translational and personalized medicine).

  4. Pharmacologically directed strategies in academic anticancer drug discovery based on the European NCI compounds initiative.

    Science.gov (United States)

    Hendriks, Hans R; Govaerts, Anne-Sophie; Fichtner, Iduna; Burtles, Sally; Westwell, Andrew D; Peters, Godefridus J

    2017-07-11

    The European NCI compounds programme, a joint initiative of the EORTC Research Branch, Cancer Research Campaign and the US National Cancer Institute, was initiated in 1993. The objective was to help the NCI in reducing the backlog of in vivo testing of potential anticancer compounds, synthesised in Europe that emerged from the NCI in vitro 60-cell screen. Over a period of more than twenty years the EORTC-Cancer Research Campaign panel reviewed ∼2000 compounds of which 95 were selected for further evaluation. Selected compounds were stepwise developed with clear go/no go decision points using a pharmacologically directed programme. This approach eliminated quickly compounds with unsuitable pharmacological properties. A few compounds went into Phase I clinical evaluation. The lessons learned and many of the principles outlined in the paper can easily be applied to current and future drug discovery and development programmes. Changes in the review panel, restrictions regarding numbers and types of compounds tested in the NCI in vitro screen and the appearance of targeted agents led to the discontinuation of the European NCI programme in 2017 and its transformation into an academic platform of excellence for anticancer drug discovery and development within the EORTC-PAMM group. This group remains open for advice and collaboration with interested parties in the field of cancer pharmacology.

  5. Identification of potential inhibitors based on compound proposal contest: Tyrosine-protein kinase Yes as a target.

    Science.gov (United States)

    Chiba, Shuntaro; Ikeda, Kazuyoshi; Ishida, Takashi; Gromiha, M Michael; Taguchi, Y-H; Iwadate, Mitsuo; Umeyama, Hideaki; Hsin, Kun-Yi; Kitano, Hiroaki; Yamamoto, Kazuki; Sugaya, Nobuyoshi; Kato, Koya; Okuno, Tatsuya; Chikenji, George; Mochizuki, Masahiro; Yasuo, Nobuaki; Yoshino, Ryunosuke; Yanagisawa, Keisuke; Ban, Tomohiro; Teramoto, Reiji; Ramakrishnan, Chandrasekaran; Thangakani, A Mary; Velmurugan, D; Prathipati, Philip; Ito, Junichi; Tsuchiya, Yuko; Mizuguchi, Kenji; Honma, Teruki; Hirokawa, Takatsugu; Akiyama, Yutaka; Sekijima, Masakazu

    2015-11-26

    A search of broader range of chemical space is important for drug discovery. Different methods of computer-aided drug discovery (CADD) are known to propose compounds in different chemical spaces as hit molecules for the same target protein. This study aimed at using multiple CADD methods through open innovation to achieve a level of hit molecule diversity that is not achievable with any particular single method. We held a compound proposal contest, in which multiple research groups participated and predicted inhibitors of tyrosine-protein kinase Yes. This showed whether collective knowledge based on individual approaches helped to obtain hit compounds from a broad range of chemical space and whether the contest-based approach was effective.

  6. Impact of high-intensity pulsed electric fields on bioactive compounds in Mediterranean plant-based foods.

    Science.gov (United States)

    Elez-Martínez, Pedro; Soliva-Fortuny, Robert; Martín-Belloso, Olga

    2009-05-01

    Novel non-thermal processing technologies such as high-intensity pulsed electric field (HIPEF) treatments may be applied to pasteurize plant-based liquid foods as an alternative to conventional heat treatments. In recent years, there has been an increasing interest in HIPEF as a way of preserving and extending the shelf-life of liquid products without the quality damage caused by heat treatments. However, less attention has been paid to the effects of HIPEF on minor constituents of these products, namely bioactive compounds. This review is a state-of-the-art update on the effects of HIPEF treatments on health-related compounds in plants of the Mediterranean diet such as fruit juices, and Spanish gazpacho. The relevance of HIPEF-processing parameters on retaining plant-based bioactive compounds will be discussed.

  7. Stability, Reactivity, and Constituent Interaction in TiSe2-Based Metastable Misfit Layer Compounds Synthesized from Designed Amorphous Precursors

    Science.gov (United States)

    Merrill, Devin R.

    A series of intergrowth compounds with the basic formula [(MSe) 1+delta]m(TiSe2)n are reported. The compounds are prepared from modulated elemental reactants and display interesting structural and electronic behavior. Section 1 of this dissertation outlines initial attempts to characterize constituent interaction. The first member of the SnSe based subclass is reported and displays the highest Seebeck coefficient of any m = n = 1 compound reported to date, and a surprising amount of order is observed, compared to previously reported compounds. With properly established deposition parameters, the synthesis was extended to included the m = 2-4 compounds. These compounds display interesting electronic behavior that suggests the band structure shifts considerably as the SnSe block is expanded, affecting the interaction between the constituent layers. The first compound based on BiSe is then reported, suggesting that the Bi structure donates more conduction electrons to the band structure. Targeted substitution through kinetic control is the focus of Section 2, and a family of (PbxSn1-xSe)1+deltaTiSe 2 is reported over the entire range of x, even though a miscibility gap exists in the bulk PbxSn1-xSe system. The resulting alloyed intergrowth compounds also display equal or higher mobility than the end members, suggesting modulation doping could be used to affect transport properties. As a proof of principle, the analogous system based on a Bi xSn1-xSe constituent was prepared to attempt to systematically affect carrier concentration. It was found that while carrier concentration can be controlled, the evolving structure affects the doping efficiency of the Bi atoms and mobility in the structure. Section 3 outlines attempts to form higher order TiSe2-based heterostructures and the important chemical considerations observed during the preparation of these materials. The 3 component systems in the Pb-Sn-Ti-Se system can be formed at low temperature, with SnSe2 rather than

  8. Post processing of protein-compound docking for fragment-based drug discovery (FBDD): in-silico structure-based drug screening and ligand-binding pose prediction.

    Science.gov (United States)

    Fukunishi, Yoshifumi

    2010-01-01

    For fragment-based drug development, both hit (active) compound prediction and docking-pose (protein-ligand complex structure) prediction of the hit compound are important, since chemical modification (fragment linking, fragment evolution) subsequent to the hit discovery must be performed based on the protein-ligand complex structure. However, the naïve protein-compound docking calculation shows poor accuracy in terms of docking-pose prediction. Thus, post-processing of the protein-compound docking is necessary. Recently, several methods for the post-processing of protein-compound docking have been proposed. In FBDD, the compounds are smaller than those for conventional drug screening. This makes it difficult to perform the protein-compound docking calculation. A method to avoid this problem has been reported. Protein-ligand binding free energy estimation is useful to reduce the procedures involved in the chemical modification of the hit fragment. Several prediction methods have been proposed for high-accuracy estimation of protein-ligand binding free energy. This paper summarizes the various computational methods proposed for docking-pose prediction and their usefulness in FBDD.

  9. Lattice Gas Model Based Optimization of Plasma-Surface Processes for GaN-Based Compound Growth

    Science.gov (United States)

    Nonokawa, Kiyohide; Suzuki, Takuma; Kitamori, Kazutaka; Sawada, Takayuki

    2001-10-01

    Progress of the epitaxial growth technique for GaN-based compounds makes these materials attractive for applications in high temperature/high-power electronic devices as well as in short-wavelength optoelectronic devices. For MBE growth of GaN epilayer, atomic nitrogen is usually supplied from ECR-plasma while atomic Ga is supplied from conventional K-cell. To grow high-quality epilayer, fundamental knowledge of the detailed atomic process, such as adsorption, surface migration, incorporation, desorption and so forth, is required. We have studied the influence of growth conditions on the flatness of the growth front surface and the growth rate using Monte Carlo simulation based on the lattice gas model. Under the fixed Ga flux condition, the lower the nitrogen flux and/or the higher the growth temperature, the better the flatness of the front surface at the sacrifice of the growth rate of the epilayer. When the nitrogen flux is increased, the growth rate reaches saturation value determined from the Ga flux. At a fixed growth temperature, increasing of nitrogen to Ga flux ratio results in rough surface owing to 3-dimensional island formation. Other characteristics of MBE-GaN growth using ECR-plasma can be well reproduced.

  10. Orientation distribution in Bi2Te3-based compound prepared by spark plasma sintering

    International Nuclear Information System (INIS)

    Kim, K.T.; Kim, Y.H.; Lim, C.H.; Cho, D.C.; Lee, Y.S.; Lee, C.H.

    2005-01-01

    P-type Bi 0.5 Sb 1.5 Te 3 compounds doped with 3wt.% Te were fabricated by spark plasma sintering after mixing large powders(P L ) and small powders(P S ). We could obtained the highest figure of merit(Z C ) of 2.89 x 10 -3 /K in sintered compound mixed to P L :P S =80:20. This resulted from the increase of orientation by large powders(P S ) and the reduce of pores by small powders. The figure of merit(Z C ) of the sintered compound using only small powders(P S ) showed lower value of 2.67 x 10 -3 /K compared with that of sintered compound mixed to P L :P S =80:20 due to the increase of electrical resistivity. (orig.)

  11. Fluorescent deep-blue and hybrid white emitting devices based on a naphthalene-benzofuran compound

    KAUST Repository

    Yang, Xiaohui; Zheng, Shijun; Chae, HyunSik; Li, Sheng; Mochizuki, Amane; Jabbour, Ghassan E.

    2013-01-01

    We report the synthesis, photophysics and electrochemical properties of naphthalene-benzofuran compound 1 and its application in organic light emitting devices. Fluorescent deep-blue emitting devices employing 1 as the emitting dopant embedded in 4

  12. Effective anti-leishmanial activity of minimalist squaramide-based compounds.

    Science.gov (United States)

    Marín, Clotilde; Ximenis, Marta; Ramirez-Macías, Inmaculada; Rotger, Carmen; Urbanova, Kristina; Olmo, Francisco; Martín-Escolano, Rubén; Rosales, María José; Cañas, Rocio; Gutierrez-Sánchez, Ramón; Costa, Antonio; Sánchez-Moreno, Manuel

    2016-11-01

    In order to evaluate the in vitro leishmanicidal activity of N,N'-Squaramides derivatives, compounds that feature both hydrogen bond donor and acceptor groups and are capable of multiple interactions with complementary sites, against Leishmania infantum, Leishmania braziliensis and Leishmania donovani a series of 18compounds was prepared and assayed on extracellular and intracellular parasite forms. Infectivity and cytotoxicity tests were performed on J774.2 macrophage cells using meglumine antimoniate (Glucantime) as the reference drug. Changes in metabolite excretion by 1 H-NMR and the ultrastructural alterations occurring in the parasites treated using transmission electron microscopy (TEM), was analyzed. Compounds 1, 7, 11, 14 and 17 were the more active and less toxic. Infection rates showed that the order of effectiveness was 17 > 11 > 14 > 7 for both L. infantum and L. braziliensis and in the same way, the compound 1 for L. donovani. All these compounds have altered the typical structure of the promastigotes, glycosomes and mitochondria. These severe modifications by the compounds are the ultimate reasons for the alterations observed in the excretion products. The Squaramide 17 (3-(butylamino)-4-((3-(dimetilamino)propyl)(methyl)amino)cyclobut-3-en-1,2-dione) was clearly the most efficient of all compounds. The data appear to confirm that the severe modifications generated in organelles such as glycosomes or mitochondria by the compounds are the ultimate reasons for the alterations observed in the excretion products of all species. The activity, stability, low cost of starting materials, and straightforward synthesis make amino squaramides appropriate molecules for the development of an affordable anti-leishmanial agent. Copyright © 2016. Published by Elsevier Inc.

  13. Nanomaterial-Based Sensing and Biosensing of Phenolic Compounds and Related Antioxidant Capacity in Food

    OpenAIRE

    Flavio Della Pelle; Dario Compagnone

    2018-01-01

    Polyphenolic compounds (PCs) have received exceptional attention at the end of the past millennium and as much at the beginning of the new one. Undoubtedly, these compounds in foodstuffs provide added value for their well-known health benefits, for their technological role and also marketing. Many efforts have been made to provide simple, effective and user friendly analytical methods for the determination and antioxidant capacity (AOC) evaluation of food polyphenols. In a parallel track, ove...

  14. DETERMINATION OF PHASE COMPOSITION OF SEALING COATING BASED ON APC (ALUMINOPHOSPHATE COMPOUNDS

    Directory of Open Access Journals (Sweden)

    BOLSHAKOV V. I.

    2017-02-01

    Full Text Available Summary. Goal. To investigate the phase composition of the obtained sealing coatings based on aluminophosphate compound (APC and the impact of temperature rise on it. Methods. Qualitative X-ray phase analysis (XRPA and differential thermal analysis (DTA are used as the methods of research. Roentgenograms for structural analysis were obtained on a DRON-4-07 using filtered copper radiation in the secondary beam. Registration and initial processing of diffraction patterns was performed using the software package PDOS with the output of the diffraction patterns on the screen. Using the "loupe" option allowed to identify weak interference lines, which increased the accuracy of the method of qualitative XRPA. The thermograms for DTA received on the device type Termoskan-2. The results. It is revealed that base of coating is X-ray amorphous phase. There are following crystalline phases: Al, AlPO4, Al (PO3 3, BN found in the coating. It is revealed that annealing doesn’t make a significant influence on the phase composition of the crystalline phases and the coating doesn’t lose properties after annealing during repeated thermal stress. Scientific novelty. The phase composition of the proposed sealing coatings based on APC and produced by plasma spraying, and the effect of annealing on the phase composition of the coating are investigated. The reaction of synthesis of primary material forming on the basis of APC for coating is offered. Practical significance. The results can be used in aviation technology in the development of gas turbine engines (GTE and the design of the compressors. The sealing coating may be used to improve the reliability of the compressor and to increase the efficiency ratio of turbine engine. During the operation the compressor’s blades touch the sealing coating of compressor’s stator and grooves it without causing locking and destruction of the rotor. Therefore, the development of new sealing coating compositions that

  15. Investigation of chronic efficacy and safety profile of two potential anti-inflammatory bipyrazole-based compounds in experimental animals

    Directory of Open Access Journals (Sweden)

    Domiati S

    2018-04-01

    Full Text Available Souraya Domiati,1 Mohammed Mehanna,2,3 Hanan Ragab,4 Hania Nakkash Chmaisse,1 Ahmed El Mallah5 1Department of Pharmacology and Therapeutics, Faculty of Pharmacy, Beirut Arab University, Beirut, Lebanon; 2Department of Pharmaceutical Technology, Faculty of Pharmacy, Beirut Arab University, Beirut, Lebanon; 3Department of Industrial Pharmacy, Faculty of Pharmacy, Alexandria University, Alexandria, Egypt; 4Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Alexandria University, Alexandria, Egypt; 5Department of Pharmacology, Faculty of Pharmacy, Alexandria University, Alexandria, Egypt Purpose: Although nonsteroidal anti-inflammatory drugs are widely used to treat a variety of disorders, their administration is associated with gastrointestinal side effects, acute kidney injury and liver enzymes’ elevation. Accordingly, researchers are encouraged to create novel agents with better safety profile. The aim of the current study was to evaluate the chronic efficacy and safety profile of two compounds previously proven to have acceptable acute anti-inflammatory and analgesic activities.Materials and methods: Doses were determined through formalin-induced mice paw edema-based dose–response curves. Granuloma weight was used to assess the chronic effect of the investigated compounds as compared to the vehicle and diclofenac representing the positive and the negative controls, respectively. Mice kidneys, livers and stomachs were histologically examined. Moreover, troponin I, alanine aminotransferase, aspartate aminotransferase, serum creatinine and blood urea nitrogen levels were measured. Results: The results highlight that the granulomas and exudates developed in mice after 7 days of treatment, with compound I and compound II were significantly lower than that of the negative control group. Moreover, compound I showed significantly better anti-inflammatory effect than diclofenac. Troponin level was undetected in all groups. Histopathological

  16. Synthetic structural and biochemical studies of coordination compounds of Bismuth (III) with Schiff bases of sulpha drugs

    International Nuclear Information System (INIS)

    Khan, Shahina; Gupta, M.K.; Varshney, S; Varshney, A.K.

    2006-01-01

    The reactions of Bismuth trichloride with Schiff's bases derived from sulpha drugs in 1:1 molar ratio leads to the formation of a new series of coordination compound of Bismuth (III). Their structures have been confirmed on the basis of elemental analysis, ultraviolet, infrared and multinuclear magnetic resonance (1H 13C) spectral studies. The antimicrobial activities of the ligands and their coordination compound have been screened in vitro against the organism Escherichia coli, Stuplhylococus crureus, Prouteus mirabilis, Bacillus thuren giensis, penicilliurn cf.vsogenum, Aspergillns raiger and Fusarium Oxysporum. (author)

  17. Human neuron-astrocyte 3D co-culture-based assay for evaluation of neuroprotective compounds.

    Science.gov (United States)

    Terrasso, Ana Paula; Silva, Ana Carina; Filipe, Augusto; Pedroso, Pedro; Ferreira, Ana Lúcia; Alves, Paula Marques; Brito, Catarina

    Central nervous system drug development has registered high attrition rates, mainly due to the lack of efficacy of drug candidates, highlighting the low reliability of the models used in early-stage drug development and the need for new in vitro human cell-based models and assays to accurately identify and validate drug candidates. 3D human cell models can include different tissue cell types and represent the spatiotemporal context of the original tissue (co-cultures), allowing the establishment of biologically-relevant cell-cell and cell-extracellular matrix interactions. Nevertheless, exploitation of these 3D models for neuroprotection assessment has been limited due to the lack of data to validate such 3D co-culture approaches. In this work we combined a 3D human neuron-astrocyte co-culture with a cell viability endpoint for the implementation of a novel in vitro neuroprotection assay, over an oxidative insult. Neuroprotection assay robustness and specificity, and the applicability of Presto Blue, MTT and CytoTox-Glo viability assays to the 3D co-culture were evaluated. Presto Blue was the adequate endpoint as it is non-destructive and is a simpler and reliable assay. Semi-automation of the cell viability endpoint was performed, indicating that the assay setup is amenable to be transferred to automated screening platforms. Finally, the neuroprotection assay setup was applied to a series of 36 test compounds and several candidates with higher neuroprotective effect than the positive control, Idebenone, were identified. The robustness and simplicity of the implemented neuroprotection assay with the cell viability endpoint enables the use of more complex and reliable 3D in vitro cell models to identify and validate drug candidates. Copyright © 2016 Elsevier Inc. All rights reserved.

  18. Protective Effects of Butyrate-based Compounds on a Mouse Model for Spinal Muscular Atrophy

    Science.gov (United States)

    Butchbach, Matthew E. R.; Lumpkin, Casey J.; Harris, Ashlee W.; Saieva, Luciano; Edwards, Jonathan D.; Workman, Eileen; Simard, Louise R.; Pellizzoni, Livio; Burghes, Arthur H. M.

    2016-01-01

    Proximal spinal muscular atrophy (SMA) is a childhood-onset degenerative disease resulting from the selective loss of motor neurons in the spinal cord. SMA is caused by the loss of SMN1 (survival motor neuron 1) but retention of SMN2. The number of copies of SMN2 modifies disease severity in SMA patients as well as in mouse models, making SMN2 a target for therapeutics development. Sodium butyrate (BA) and its analogue (4PBA) have been shown to increase SMN2 expression in SMA cultured cells. In this study, we examined the effects of BA, 4PBA as well as two BA prodrugs—glyceryl tributyrate (BA3G) and VX563—on the phenotype of SMNΔ7 SMA mice. Treatment with 4PBA, BA3G and VX563 but not BA beginning at PND04 significantly improved the lifespan and delayed disease end stage, with administration of VX563 also improving the growth rate of these mice. 4PBA and VX563 improved the motor phenotype of SMNΔ7 SMA mice and prevented spinal motor neuron loss. Interestingly, neither 4PBA nor VX563 had an effect on SMN expression in the spinal cords of treated SMNΔ7 SMA mice; however, they inhibited histone deacetylase (HDAC) activity and restored the normal phosphorylation states of Akt and glycogen synthase kinase 3β, both of which are altered by SMN deficiency in vivo. These observations show that BA-based compounds with favourable pharmacokinetics ameliorate SMA pathology possibly by modulating HDAC and Akt signaling. PMID:26892876

  19. Single phase in Ba-dopped Bi-based high-T/sub c/ compound

    International Nuclear Information System (INIS)

    Rehman, M.A.; Maqsood, A.

    2001-01-01

    Ba-doped, Bi-based, high-Tc superconductor was prepared by a solid state reaction method. The nominal composition used was Bi/sub 1.6/Pb/sub 0.4/Sr/sub 1.6/Ba/sub 0.4/Ca/sub 2/Cu/sub 3/O/sub y/. The samples were characterized by dc electrical resistivity and ac magnetic susceptibility both as a function of temperature (T). Room temperature x-ray diffraction studies were also done. Binder chemicals do affect the properties of the samples and it was observed that samples prepared with polyvinyl alcohol binder chemical showed good reproducible results. All the Above measurements showed that in the compound Bi/sub 1.6/Pb/sub 0.4/Ca/sub 2/Cu/sub 3/O/sub y/ there exists a single high-T/sub c/ phase with T/sub c.0≅/109 plus minus 1K. It behaves like an ideal metal before the superconducting transition in ρ-T plot and the Mathiessen's rule could be fitted. The ac susceptibility measurements support the observations of electrical resistivity. The lattice constants of the material are a=5.416(7) degree A, b=5.455(6) degree A, and c=37.26(8) degree A. The c-axis lattice constant slightly increased with Ba-doping. This fact indicated that Ba was probably incorporated into the Sr site of the crystal structure. Large sized samples (Diameter '28mm and length' 11mm) are under investigation for thermal transport properties by transient Plane Source (TPS) method. (author)

  20. Comparison of confirmed inactive and randomly selected compounds as negative training examples in support vector machine-based virtual screening.

    Science.gov (United States)

    Heikamp, Kathrin; Bajorath, Jürgen

    2013-07-22

    The choice of negative training data for machine learning is a little explored issue in chemoinformatics. In this study, the influence of alternative sets of negative training data and different background databases on support vector machine (SVM) modeling and virtual screening has been investigated. Target-directed SVM models have been derived on the basis of differently composed training sets containing confirmed inactive molecules or randomly selected database compounds as negative training instances. These models were then applied to search background databases consisting of biological screening data or randomly assembled compounds for available hits. Negative training data were found to systematically influence compound recall in virtual screening. In addition, different background databases had a strong influence on the search results. Our findings also indicated that typical benchmark settings lead to an overestimation of SVM-based virtual screening performance compared to search conditions that are more relevant for practical applications.

  1. Solid-phase extraction element based on epoxy polymer monolith for determination of polar organic compounds in aqueous media.

    Science.gov (United States)

    Takahashi, Tadashi; Odagiri, Kayo; Watanabe, Atsushi; Watanabe, Chuichi; Kubo, Takuya; Hosoya, Ken

    2011-10-01

    A solid-phase extraction element based on epoxy polymer monolith was fabricated for sorptive enrichment of polar compounds from liquid and gaseous samples. After ultrasonication of the element in an aqueous solution for a given period of time, the thermal desorption (TD) using a pyrolyzer with gas chromatography/mass spectrometry (GC/MS), in which TD temperature was programmed from 50 to 250 °C for the analytes absorbed in the element, was used to evaluate the element for basic extraction performance using the aqueous standard mixtures consisting of compounds having varied polarities such as hexanol, isoamyl acetate, linalool, furfural and decanoic acid, in concentrations ranging from 10 μg/L to 1 mg/L. Excellent linear relationships were observed for all compounds in the standard mixture, except decanoic acid. In the extraction of beverages such as red wine, the extraction element showed stronger adsorption characteristics for polar compounds such as alcohols and acids than a non-polar polydimethylsiloxane-based element. This feature is derived from the main polymer structure along with hydroxyl and amino groups present in the epoxy-based monolith polymer matrix. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. New Linear Partitioning Models Based on Experimental Water: Supercritical CO2 Partitioning Data of Selected Organic Compounds.

    Science.gov (United States)

    Burant, Aniela; Thompson, Christopher; Lowry, Gregory V; Karamalidis, Athanasios K

    2016-05-17

    Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch-reactor system with dual spectroscopic detectors: a near-infrared spectrometer for measuring the organic analyte in the CO2 phase and a UV detector for quantifying the analyte in the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly parameter linear free-energy relationship and to develop five new linear free-energy relationships for predicting water-sc-CO2 partitioning coefficients. A total of four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than does the model built for the entire data set.

  3. Powder metallurgical processing of magnetostrictive materials based on rare earth-iron intermetallic compounds

    International Nuclear Information System (INIS)

    Malekzadeh, M.

    1978-01-01

    Procedures are described for fabrication of high density rare earth-iron magnetostrictive compounds by powder metallurgical techniques. The fabrication involves a sequence of steps which includes preparing the pre-alloyed compounds, pulverizing them into a fine powder, compacting in suitable sizes and shapes, and sintering. Samples prepared by these procedures are carefully characterized by scanning electron microscopy, x-ray diffraction, dilatometry, and magnetic measurements. Process steps are found to exert important influences upon densities, microstructure and magnetic properties attained after densification. Investigations on a number of these process steps, including milling time and medium, sintering, and magnetic powder alignment are described

  4. Stress-based viscoelastic master curve construction of model tire tread compounds

    NARCIS (Netherlands)

    Maghami, S.; Dierkes, W.; Noordermeer, J.W.M.; Tolpekina, T.; Schultz, S.; Gögelein, C.; Wrana, C.; Gil-Negrete, Nere; Asier, Alonso

    2013-01-01

    One of the important aspects in the development of new tire compounds is the correlation between the dynamic mechanical properties of the rubber, measured on laboratory scale, and the actual tire performance. In order to predict wet traction, the viscoelastic behavior of the rubber materials at high

  5. Crystal structures and luminescence of two cadmium-carboxylate cluster-based compounds with mixed ligands

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Hui-Fang; Lei, Qian; Wang, Yu-Ling; Yin, Shun-Gao; Liu, Qing-Yan [College of Chemistry and Chemical Engineering and Key Lab. of Functional Small Organic Molecule of Ministry of Education, Jiangxi Normal Univ., Nanchang (China)

    2017-04-04

    Reactions of Cd(NO{sub 3}){sub 2}.4H{sub 2}O with 2-quinolinecarboxylic acid (H-QLC) in the presence of 1,4-benzenedicarboxylic acid (H{sub 2}-BDC) or 1,3,5-benzenetricarboxylic acid (H-BTC) in DMF/H{sub 2}O solvent afforded two compounds, namely, [Cd(QLC)(BDC){sub 1/2}(H{sub 2}O)]{sub n} (1) and [Cd(QLC)(BTC){sub 1/3}]{sub n} (2). Both compounds are two-dimensional (2D) frameworks but feature different cadmium-carboxylate clusters as a result of the presence of the polycarboxylate ligands with different geometries and coordination preference. The dinuclear Cd{sub 2}(QLC){sub 2} units in 1 are bridged by the pairs of bridging water ligands to give a one-dimensional (1D) chain, which is further linked by the second ligand of BDC{sup 2-} to form a 2D structure. Compound 2 is constructed from unique hexanuclear macrometallacyclic Cd{sub 6}(QLC){sub 6} clusters, which are linked by the surrounding BTC{sup 3-} ligands to generate a 2D structure. Photoluminescence studies showed both compounds exhibit ligand-centered luminescent emissions with emission maxima at 405 and 401 nm, respectively. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  6. Assessment of rosehips based on the content of their biologically active compounds

    Czech Academy of Sciences Publication Activity Database

    Bhave, A.; Schulzová, V.; Chmelařová, H.; Mrnka, Libor; Hajslová, J.

    2017-01-01

    Roč. 25, č. 2 (2017), s. 681-690 ISSN 1021-9498 R&D Projects: GA TA ČR TE01020080 Institutional support: RVO:67985939 Keywords : rosehips * bioactive compounds * antioxidative activity Subject RIV: EF - Botanics OBOR OECD: Plant sciences, botany Impact factor: 3.048, year: 2016

  7. Parameters identification of the compound cage rotor induction machine based on linearized Kalman filtering

    Institute of Scientific and Technical Information of China (English)

    王铁成; 李伟力; 孙建伟

    2003-01-01

    A mathematical model has been built up for compound cage rotor induction machine with the rotor re-sistance and leakage inductance in the model identified through Kalman filtering method. Using the identifiedparameters, simulation studies are performed, and simulation results are compared with testing results.

  8. Inclusion Compound Based Approach to Arrays of Artificial Dipolar Molecular Rotors: Bulk Inclusions

    Czech Academy of Sciences Publication Activity Database

    Kobr, L.; Zhao, K.; Shen, Y.; Polívková, Kateřina; Shoemaker, R. K.; Clark, N.A.; Price, J. C.; Rogers, C. T.; Michl, Josef

    2013-01-01

    Roč. 78, č. 5 (2013), s. 1768-1777 ISSN 0022-3263 EU Projects: European Commission(XE) 227756 - DIPOLAR ROTOR ARRAY Institutional support: RVO:61388963 Keywords : solid-state dynamics * phosphonitrilic compounds * aromatic nanochannels * triethylamine Subject RIV: CC - Organic Chemistry Impact factor: 4.638, year: 2013

  9. Atomic and molecular physics of plasma-based environmental technologies for abatement of volatile organic compounds

    International Nuclear Information System (INIS)

    Penetrante, B. M.; Hsiao, M. C.; Bardsley, J. N.; Merritt, B. T.; Vogtin, G. E.; Kuthi, A.; Burkhart, C. P.; Bayless, J. R.

    1997-01-01

    Non-thermal plasma techniques represent a new generation of air emission control technology that potentially could treat large-volume emissions containing dilute concentrations of volatile organic compounds. In order to apply non-thermal plasmas in an industrial scale, it is important to establish the electrical power requirements and byproducts of the process.There is a need for reliable data concerning the primary decomposition mechanisms and subsequent chemical kinetics associated with non- thermal plasma processing of volatile organic compounds. There are many basic atomic and molecular physics issues that are essential in evaluating the economic performance of non-thermal plasma reactors. These studies are important in understanding how the input electrical power is dissipated in the plasma and how efficiently it is converted to the production of the plasma species (radicals, ions or electrons) responsible for the decomposition of the volatile organic compounds. This paper will present results from basic experimental and theoretical studies aimed at identifying the reaction mechanisms responsible for the primary decomposition of various types of volatile organic compounds. (authors)

  10. Cell death effects of resin-based dental material compounds and mercurials in human gingival fibroblasts

    Energy Technology Data Exchange (ETDEWEB)

    Reichl, Franz-Xaver [Walther-Straub-Institute of Pharmacology and Toxicology, Munich (Germany); Ludwig-Maximilians-University, Department of Operative Dentistry and Periodontology, Munich (Germany); Esters, Magali; Simon, Sabine; Seiss, Mario [Walther-Straub-Institute of Pharmacology and Toxicology, Munich (Germany); Kehe, Kai [Bundeswehr Institute of Pharmacology and Toxicology, Munich (Germany); Kleinsasser, Norbert [University of Regensburg, Head and Neck Surgery, Department of Otolaryngology, Regensburg (Germany); Folwaczny, Matthias; Glas, Juergen; Hickel, Reinhard [Ludwig-Maximilians-University, Department of Operative Dentistry and Periodontology, Munich (Germany)

    2006-06-15

    In order to test the hypothesis that released dental restorative materials can reach toxic levels in human oral tissues, the cytotoxicities of the resin-based dental (co)monomers hydroxyethylmethacrylate (HEMA), triethyleneglycoldimethacrylate (TEGDMA), urethanedimethacrylate (UDMA), and bisglycidylmethacrylate (BisGMA) compared with methyl mercury chloride (MeHgCl) and the amalgam component mercuric chloride (HgCl{sub 2}) were investigated on human gingival fibroblasts (HGF) using two different test systems: (1) the modified XTT-test and (2) the modified H 33342 staining assay. The HGF were exposed to various concentrations of the test-substances in all test systems for 24 h. All tested (co)monomers and mercury compounds significantly (P<0.05) decreased the formazan formation in the XTT-test. EC{sub 50} values in the XTT assay were obtained as half-maximum-effect concentrations from fitted curves. Following EC{sub 50} values were found (mean [mmol/l]; s.e.m. in parentheses; n=12; * significantly different to HEMA): HEMA 11.530 (0.600); TEGDMA* 3.460 (0.200); UDMA* 0.106 (0.005); BisGMA* 0.087 (0.001); HgCl{sub 2}* 0.013 (0.001); MeHgCl* 0.005 (0.001). Following relative toxicities were found: HEMA 1; TEGDMA 3; UDMA 109; BisGMA 133; HgCl{sub 2} 887; MeHgCl 2306. A significant (P<0.05) increase of the toxicity of (co)monomers and mercurials was found in the XTT-test in the following order: HEMA < TEGDMA < UDMA < BisGMA < HgCl{sub 2} < MeHgCl. TEGDMA and MeHgCl induced mainly apoptotic cell death. HEMA, UDMA, BisGMA, and HgCl{sub 2} induced mainly necrotic cell death. The results of this study indicate that resin composite components have a lower toxicity than mercury from amalgam in HGF. HEMA, BisGMA, UDMA, and HgCl{sub 2} induced mainly necrosis, but it is rather unlikely that eluted substances (solely) can reach concentrations, which might induce necrotic cell death in the human physiological situation, indicating that other (additional) factors may be involved in

  11. Radiation damage in A-15 materials: EXAFS studies

    International Nuclear Information System (INIS)

    Knapp, G.S.; Kampwirth, R.T.; Georgopoulos, P.; Brown, B.S.

    1980-01-01

    EXAFS measurements are useful in determining the local atomic environment of a particular element in a solid. Since there has been some controversy about the nature of the defects produced in A-15 materials by radiation damage, such studies were carried out on some A-15 compounds, V 3 Ga which was damaged by neutrons, as well as Nb 3 Ge damaged by 2.5 MeV a particles. In the V 3 Ga sample, site exchange disorder seems to be the most important result of the neutron damage with less than 20% of the vanadium atoms on wrong sites. However, in the Nb 3 Ge samples in addition to site exchange disorder, an unusual splitting of the first near-neighbor distance between the Ge and Nb is found. This splitting, approximately 0.2 A, may explain the large Debye Waller factors observed by Burbank et al

  12. A role for fragment-based drug design in developing novel lead compounds for central nervous system targets

    Directory of Open Access Journals (Sweden)

    Michael J. Wasko

    2015-09-01

    Full Text Available Hundreds of millions of U.S. dollars are invested in the research and development of a single drug. Lead compound development is an area ripe for new design strategies. Therapeutic lead candidates have been traditionally found using high-throughput in vitro pharmacologic screening, a costly method for assaying thousands of compounds. This approach has recently been augmented by virtual screening, which employs computer models of the target protein to narrow the search for possible leads. A variant of virtual screening is fragment-based drug design, an emerging in silico lead discovery method that introduces low molecular weight fragments, rather than intact compounds, into the binding pocket of the receptor model. These fragments serve as starting points for growing the lead candidate. Current efforts in virtual fragment-based drug design within central nervous system (CNS targets are reviewed, as is a recent rule-based optimization strategy in which new molecules are generated within a 3D receptor binding pocket using the fragment as a scaffold. This process places special emphasis on creating synthesizable molecules but also exposes computational questions worth addressing. Fragment-based methods provide a viable, relatively low-cost alternative for therapeutic lead discovery and optimization that can be applied to CNS targets to augment current design strategies.

  13. Metallurgy of continuous filamentary A15 superconductors

    International Nuclear Information System (INIS)

    Suenaga, M.

    1980-01-01

    The early history of the bronze process is recapitulated and modifications to the process which have since followed are described. The metallurgical principles, which are involved in the process, are described including the kinetics of the compound growth, the effects of additives on the growth, etc. The superconducting properties of these compounds are also discussed. The influence of metallurgical variables on the superconducting properties is discussed in detail. In discussing the superconducting current densities in these compounds, limits in applicability of existing magnetic-flux-pinning models are also treated as well as methods for determining critical magnetic fields

  14. Segmentation-driven compound document coding based on H.264/AVC-INTRA.

    Science.gov (United States)

    Zaghetto, Alexandre; de Queiroz, Ricardo L

    2007-07-01

    In this paper, we explore H.264/AVC operating in intraframe mode to compress a mixed image, i.e., composed of text, graphics, and pictures. Even though mixed contents (compound) documents usually require the use of multiple compressors, we apply a single compressor for both text and pictures. For that, distortion is taken into account differently between text and picture regions. Our approach is to use a segmentation-driven adaptation strategy to change the H.264/AVC quantization parameter on a macroblock by macroblock basis, i.e., we deviate bits from pictorial regions to text in order to keep text edges sharp. We show results of a segmentation driven quantizer adaptation method applied to compress documents. Our reconstructed images have better text sharpness compared to straight unadapted coding, at negligible visual losses on pictorial regions. Our results also highlight the fact that H.264/AVC-INTRA outperforms coders such as JPEG-2000 as a single coder for compound images.

  15. Target tracking system based on preliminary and precise two-stage compound cameras

    Science.gov (United States)

    Shen, Yiyan; Hu, Ruolan; She, Jun; Luo, Yiming; Zhou, Jie

    2018-02-01

    Early detection of goals and high-precision of target tracking is two important performance indicators which need to be balanced in actual target search tracking system. This paper proposed a target tracking system with preliminary and precise two - stage compound. This system using a large field of view to achieve the target search. After the target was searched and confirmed, switch into a small field of view for two field of view target tracking. In this system, an appropriate filed switching strategy is the key to achieve tracking. At the same time, two groups PID parameters are add into the system to reduce tracking error. This combination way with preliminary and precise two-stage compound can extend the scope of the target and improve the target tracking accuracy and this method has practical value.

  16. Experimental transmission electron microscopy studies and phenomenological model of bismuth-based superconducting compounds

    International Nuclear Information System (INIS)

    Elboussiri, Khalid

    1991-01-01

    The main part of this thesis is devoted to an experimental study by transmission electron microscopy of the different phases of the superconducting bismuth cuprates Bi_2Sr_2Ca_n_-_1Cu_nO_2_n_+_4. In high resolution electron microscopy, the two types of incommensurate modulation realized in these compounds have been observed. A model of structure has been proposed from which the simulated images obtained are consistent with observations. The medium resolution images correlated with the electron diffraction data have revealed existence of a multi-soliton regime with latent lock in phases of commensurate periods between 4b and 10b. At last, a description of different phases of these compounds as a result of superstructures from a disordered perovskite type structure is proposed (author) [fr

  17. Analysis of “Favorable Growth Element” Based on Rare Earth-aluminum Composite Mechanism of Compound Process

    Science.gov (United States)

    Hao, Baohong; Zeng, Qihui; Zhao, Jin

    2018-01-01

    Under the background that failure resulted in by high temperature once only aluminum oxide is used as the gasoline additive. This paper, with the purpose to solve this problem, is to synthesize AcAl oxide for gasoline additive. In order to get the rare-earth-aluminum oxide, first, a complex model of rare earth oxide based on theories about ion coordination is established. Then, by the complex model, the type of “compound growth unit” when rare earth elements join the hydrothermal conditions and the inclination that “diversification” might probably happen are deduced. Depending on the results got by complex model, this paper introduces the type of compound and its existence conditions of “Compound growth unit” owned by stable rare-earth-aluminum oxide. By adjusting the compositions of modifier, compound materials of rare earth-aluminum oxide used for gasoline additive is made. By XRD test, aperture test, adsorption test and desorption test, the theoretical deduction is proved to be right. From the experiment, it is concluded that: a dense environment is the pre-condition to form rare-earth-aluminum polymer, which is also an essential condition for the polymer to update to a favorable growth unit and produce mesoporous rare-earth-aluminum oxide with high activity.

  18. In vitro bioaccessibility, transepithelial transport and antioxidant activity of Urtica dioica L. phenolic compounds in nettle based food products.

    Science.gov (United States)

    Bonetti, Gianpiero; Tedeschi, Paola; Meca, Giuseppe; Bertelli, Davide; Mañes, Jordi; Brandolini, Vincenzo; Maietti, Annalisa

    2016-10-12

    Nettle (Urtica dioica L.) is a well-known plant with a wide historical background use of stems, roots and leaves. Nettle leaves are an excellent source of phenolic compounds, principally 3-caffeoylquinic acid (3-CQA), caffeoylmalic acid (CMA) and rutin. The aim of this work was to evaluate the bioaccessibility (BAC), the bioavailability (BAV) and the antioxidant activity of nettle phenolic compounds present in foods and supplements. The BAC of nettle phenolics was evaluated with an in vitro dynamic digestion of real food matrices: the type of food matrix and chemical characteristic affected the kinetics of release and solubilization, with the highest BAC after duodenal digestion. A study of duodenal trans epithelial transport evidenced low bioavailability of native forms of 3-CQA, CMA and rutin. Simulation of colonic metabolism confirmed that phenolic compounds are fermented by gut microflora, confirming the need for further investigations on the impact of phenolic compounds at the large intestine level. Photochemiluminescence assay of the simulated digestion fluids demonstrated that ingestion of Urtica based foods contributes to create an antioxidant environment against superoxide anion radicals in the entire gastrointestinal tract (GIT).

  19. Two stages of Kondo effect and competition between RKKY and Kondo in Gd-based intermetallic compound

    Energy Technology Data Exchange (ETDEWEB)

    Vaezzadeh, Mehdi [Department of Physics, K.N.Toosi University of Technology, P.O. Box 15875-4416, Tehran (Iran, Islamic Republic of)]. E-mail: mehdi@kntu.ac.ir; Yazdani, Ahmad [Tarbiat Modares University, P.O. Box 14155-4838, Tehran (Iran, Islamic Republic of); Vaezzadeh, Majid [Department of Physics, K.N.Toosi University of Technology, P.O. Box 15875-4416, Tehran (Iran, Islamic Republic of); Daneshmand, Gissoo [Department of Physics, K.N.Toosi University of Technology, P.O. Box 15875-4416, Tehran (Iran, Islamic Republic of); Kanzeghi, Ali [Department of Physics, K.N.Toosi University of Technology, P.O. Box 15875-4416, Tehran (Iran, Islamic Republic of)

    2006-05-01

    The magnetic behavior of Gd-based intermetallic compound (Gd{sub 2}Al{sub (1-x)}Au{sub x}) in the form of the powder and needle, is investigated. All the samples are an orthorhombic crystal structure. Only the compound with x=0.4 shows the Kondo effect (other compounds have a normal behavior). Although, for the compound in the form of powder, with x=0.4, the susceptibility measurement {chi}(T) shows two different stages. Moreover for (T>T{sub K2}) a fall of the value of {chi}(T) is observable, which indicates a weak presence of ferromagnetic phase. About the two stages of Kondo effect, we observe at the first (T{sub K1}) an increase of {chi}(T) and in the second stage (T{sub K2}) a new remarkable decrease of {chi}(T) (T{sub K1}>T{sub K2}). For the sample in the form of needles, the first stage is observable only under high magnetic field. This first stage could be corresponds to a narrow resonance between Kondo cloud and itinerant electron. The second stage, which is remarkably visible for the sample in the form of the powder, can be attribute to a complete polarization of Kondo cloud. Observation of these two Kondo stages could be due to the weak presence of RKKY contribution.

  20. Two stages of Kondo effect and competition between RKKY and Kondo in Gd-based intermetallic compound

    International Nuclear Information System (INIS)

    Vaezzadeh, Mehdi; Yazdani, Ahmad; Vaezzadeh, Majid; Daneshmand, Gissoo; Kanzeghi, Ali

    2006-01-01

    The magnetic behavior of Gd-based intermetallic compound (Gd 2 Al (1-x) Au x ) in the form of the powder and needle, is investigated. All the samples are an orthorhombic crystal structure. Only the compound with x=0.4 shows the Kondo effect (other compounds have a normal behavior). Although, for the compound in the form of powder, with x=0.4, the susceptibility measurement χ(T) shows two different stages. Moreover for (T>T K2 ) a fall of the value of χ(T) is observable, which indicates a weak presence of ferromagnetic phase. About the two stages of Kondo effect, we observe at the first (T K1 ) an increase of χ(T) and in the second stage (T K2 ) a new remarkable decrease of χ(T) (T K1 >T K2 ). For the sample in the form of needles, the first stage is observable only under high magnetic field. This first stage could be corresponds to a narrow resonance between Kondo cloud and itinerant electron. The second stage, which is remarkably visible for the sample in the form of the powder, can be attribute to a complete polarization of Kondo cloud. Observation of these two Kondo stages could be due to the weak presence of RKKY contribution

  1. Simulating and optimizing compound refractive lens-based X-ray microscopes

    DEFF Research Database (Denmark)

    Simons, Hugh; Ahl, Sonja Rosenlund; Poulsen, Henning Friis

    2017-01-01

    A comprehensive optical description of compound refractive lenses (CRLs) in condensing and full-field X-ray microscopy applications is presented. The formalism extends ray-transfer matrix analysis by accounting for X-ray attenuation by the lens material. Closed analytical expressions for critical......-lens limit. This limit may be satisfied by a range of CRL geometries, suggesting alternative approaches to improving the resolution and efficiency of CRLs and X-ray microscopes....

  2. Reactor neutron converter into antineutrinos on base of lithium compounds and their solutions

    International Nuclear Information System (INIS)

    Lyutostanskij, Yu.S.; Lyashchuk, V.I.

    1990-01-01

    A study on the possibility of using various lithium compounds as substances for reactor neutron converter into antineutrinos, was made. It is concluded that heavy water LiOD, LiODxD 2 O, LiD solutions are the most promising ones. They provide for high efficiency with reduction of the required lithium mass (300-350 times maximum) as compared with pure lithium converter

  3. Gut Microbiota Profiling: Metabolomics Based Approach to Unravel Compounds Affecting Human Health.

    Science.gov (United States)

    Vernocchi, Pamela; Del Chierico, Federica; Putignani, Lorenza

    2016-01-01

    The gut microbiota is composed of a huge number of different bacteria, that produce a large amount of compounds playing a key role in microbe selection and in the construction of a metabolic signaling network. The microbial activities are affected by environmental stimuli leading to the generation of a wide number of compounds, that influence the host metabolome and human health. Indeed, metabolite profiles related to the gut microbiota can offer deep insights on the impact of lifestyle and dietary factors on chronic and acute diseases. Metagenomics, metaproteomics and metabolomics are some of the meta-omics approaches to study the modulation of the gut microbiota. Metabolomic research applied to biofluids allows to: define the metabolic profile; identify and quantify classes and compounds of interest; characterize small molecules produced by intestinal microbes; and define the biochemical pathways of metabolites. Mass spectrometry and nuclear magnetic resonance spectroscopy are the principal technologies applied to metabolomics in terms of coverage, sensitivity and quantification. Moreover, the use of biostatistics and mathematical approaches coupled with metabolomics play a key role in the extraction of biologically meaningful information from wide datasets. Metabolomic studies in gut microbiota-related research have increased, focusing on the generation of novel biomarkers, which could lead to the development of mechanistic hypotheses potentially applicable to the development of nutritional and personalized therapies.

  4. A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets.

    Science.gov (United States)

    Wasko, Michael J; Pellegrene, Kendy A; Madura, Jeffry D; Surratt, Christopher K

    2015-01-01

    Hundreds of millions of U.S. dollars are invested in the research and development of a single drug. Lead compound development is an area ripe for new design strategies. Therapeutic lead candidates have been traditionally found using high-throughput in vitro pharmacological screening, a costly method for assaying thousands of compounds. This approach has recently been augmented by virtual screening (VS), which employs computer models of the target protein to narrow the search for possible leads. A variant of VS is fragment-based drug design (FBDD), an emerging in silico lead discovery method that introduces low-molecular weight fragments, rather than intact compounds, into the binding pocket of the receptor model. These fragments serve as starting points for "growing" the lead candidate. Current efforts in virtual FBDD within central nervous system (CNS) targets are reviewed, as is a recent rule-based optimization strategy in which new molecules are generated within a 3D receptor-binding pocket using the fragment as a scaffold. This process not only places special emphasis on creating synthesizable molecules but also exposes computational questions worth addressing. Fragment-based methods provide a viable, relatively low-cost alternative for therapeutic lead discovery and optimization that can be applied to CNS targets to augment current design strategies.

  5. Forecasting of superconducting compounds

    International Nuclear Information System (INIS)

    Savitskii, E.M.; Gribulya, V.G.; Kiseleva, N.N.

    1981-01-01

    In forecasting new superconducting intermetallic compounds of the A15 and Mo 3 Se types most promising from the viewpoint of high critical temperature Tsub(c), high critical magnetic fields Hsub(c), and high critical currents and in estimating their transition temperature it is proposed to apply cybernetic methods of computer learning

  6. An Optimization of (Q,r Inventory Policy Based on Health Care Apparel Products with Compound Poisson Demands

    Directory of Open Access Journals (Sweden)

    An Pan

    2014-01-01

    Full Text Available Addressing the problems of a health care center which produces tailor-made clothes for specific people, the paper proposes a single product continuous review model and establishes an optimal policy for the center based on (Q,r control policy to minimize expected average cost on an order cycle. A generic mathematical model to compute cost on real-time inventory level is developed to generate optimal order quantity under stochastic stock variation. The customer demands are described as compound Poisson process. Comparisons on cost between optimization method and experience-based decision on Q are made through numerical studies conducted for the inventory system of the center.

  7. Lewis base catalyzed 1,3-dithiane addition to carbonyl and imino compounds using 2-trimethylsilyl-1,3-dithiane.

    Science.gov (United States)

    Michida, Makoto; Mukaiyama, Teruaki

    2008-09-01

    Lewis base-catalyzed 1,3-dithiane addition to electrophiles such as carbonyl compounds and N-substituted aldimines with 2-trimethylsilyl-1,3-dithiane (TMS-dithiane) is described. By the activation of the carbon-silicon bond in the presence of a Lewis base catalyst such as tetrabutylammonium phenoxide (PhONnBu(4)), a 1,3-dithiane addition reaction proceeded smoothly to afford the corresponding adducts in good to high yields under mild conditions. This synthesis is also applied to the reactions of ketones having alpha-protons, and of N-substituted aldimines.

  8. Synthesis, growth, and studies (crystal chemistry, magnetic chemistry) of actinide-based intermetallic compounds and alloys with a 1.1.1 stoichiometry

    International Nuclear Information System (INIS)

    Kergadallan, Yann

    1993-01-01

    The first part of this research thesis reports the study of the synthesis and reactivity of intermetallic compounds with a 1.1.1 stoichiometry. It presents the thermal properties of 1.1.1 compounds: general presentation of physical transitions, and of solid solutions and formation heat, application to actinides (reactivity analysis from phase diagrams, techniques of crystal synthesis and crystal growth. It describes experimental techniques: synthesis, determination of fusion temperature by dilatometry, methods used for crystal growth, characterisation techniques (metallography, X ray diffraction on powders, dilatometry). It discusses the obtained results in terms of characterisation of synthesised samples, of crystal growth, and of measurements of fusion temperature. The second part addresses crystal chemistry studies: structure of compounds with a 1.1.1 stoichiometry (Laves structures, Zr, Ti and Pu compounds), techniques of analysis by X-ray diffraction (on powders and on single crystals), result interpretation (UNiX compounds, AnTAl compounds with T being a metal from group VIII, AnTGa compounds, AnNiGe compounds, distance comparison, structure modifications under pressure). The third part concerns physical issues. The author addresses the following topics: physical properties of intermetallic 1.1.1 compounds (magnetism of yttrium phases, behaviour of uranium-based Laves phases, analysis of pseudo-binary diagrams, physical characteristics of uranium-based 1.1.1 compounds, predictions of physical measurements), analysis techniques (Moessbauer spectroscopy, SQUID for Superconducting Quantum Interference Device), and result interpretation

  9. Intramolecular charge separation in spirobifluorene-based donor–acceptor compounds adsorbed on Au and indium tin oxide electrodes

    International Nuclear Information System (INIS)

    Heredia, Daniel; Otero, Luis; Gervaldo, Miguel; Fungo, Fernando; Dittrich, Thomas; Lin, Chih-Yen; Chi, Liang-Chen; Fang, Fu-Chuan; Wong, Ken-Tsung

    2013-01-01

    Surface photovoltage (SPV) measurements were performed with a Kelvin-probe in spirobifluorene-based donor (diphenylamine)–acceptor (dicyano or cyanoacrylic acid moieties) compounds adsorbed from highly diluted solutions onto Au and indium tin oxide electrode surfaces. Strong intramolecular charge separation (negative SPV signals up to more than 0.1 V) due to directed molecule adsorption was observed only for spirobifluorene donor–acceptor compounds with carboxylic acid moiety. SPV signals and onset energies of electronic transitions depended on ambience conditions. - Highlights: ► Fluorene donor–acceptor derivatives were adsorbed at Au and indium tin oxide. ► Surface photovoltage measurements were performed with a Kelvin-probe. ► Strong intra-molecular charge separation was observed. ► SPV signals depended on ambience conditions

  10. In search of new lead compounds for trypanosomiasis drug design: A protein structure-based linked-fragment approach

    Science.gov (United States)

    Verlinde, Christophe L. M. J.; Rudenko, Gabrielle; Hol, Wim G. J.

    1992-04-01

    A modular method for pursuing structure-based inhibitor design in the framework of a design cycle is presented. The approach entails four stages: (1) a design pathway is defined in the three-dimensional structure of a target protein; (2) this pathway is divided into subregions; (3) complementary building blocks, also called fragments, are designed in each subregion; complementarity is defined in terms of shape, hydrophobicity, hydrogen bond properties and electrostatics; and (4) fragments from different subregions are linked into potential lead compounds. Stages (3) and (4) are qualitatively guided by force-field calculations. In addition, the designed fragments serve as entries for retrieving existing compounds from chemical databases. This linked-fragment approach has been applied in the design of potentially selective inhibitors of triosephosphate isomerase from Trypanosoma brucei, the causative agent of sleeping sickness.

  11. Application of Novel Processing Methods for Greater Retention of Functional Compounds in Fruit-Based Beverages

    Directory of Open Access Journals (Sweden)

    Mariana Morales-de la Peña

    2016-06-01

    Full Text Available Eating habits of western populations are changing due to modern lifestyles. As a result, people are becoming more susceptible to chronic and degenerative diseases. This fact has motivated the food industry to develop functional products that could decrease the incidence of those disorders. It is well known that fruit juices, milk and soymilk possess high concentrations of antioxidant and bioactive substances. Hence, the development of these functional beverages is a potential way to take advantage of their nutritional properties and exotic flavors that could attract the interest of consumers. At the same time, application of the right preservation treatment is of high relevance in order to obtain safe products with convenient shelf life and high concentration of health-related compounds. This fact represents a great challenge that scientists and technologists are currently facing. Today, novel preservation processes such as high hydrostatic pressure (HHP, high intensity pulsed electric fields (HIPEF and ultrasound (US, among others, are being evaluated as an alternative to heat pasteurization, obtaining promising results. Hence, this review gathers the most relevant information about the development of mixed beverages containing fruit juices and milk or soymilk. Furthermore, the advantages and drawbacks of the application of non-thermal treatments for functional beverages’ preservation with high content of bioactive compounds are also mentioned.

  12. Synthesis and study of the magnetic properties of thallium-based over-doped superconducting compounds

    International Nuclear Information System (INIS)

    Opagiste, C.

    1994-07-01

    The synthesis, structure and magnetic properties of the normal and superconducting states of over-doped Tl 2 Ba 2 Cu O 6±x and Tl 2 Ba 2 Ca Cu 2 O 8±x superconducting compounds, are presented. Synthesis under high pressure using Tl 2 Ba 2 O 5 as a precursor avoids thallium losses and Ba Cu O 2 formation. The entire over-doped region has been investigated (Tc ranging from 0 to 92 K) and the different stability zones for the two crystallographic structures have been explored. The orthorhombic structure is shown to be stoichiometric in cations, while the tetragonal one could present thallium deficiency. Clear correlations have been established between Tc and the lattice parameters for the two phases. It has been observed that the Meissner fraction increased with Tc and that the reversibility domain was more extended for samples having a Tc near the maximal value, which must be linked to the decrease of the anisotropy with over-doping. In the reversible regime, the mixed state is affected by thermal fluctuations around Tc. Evolution of the penetration depth with Tc is examined; it shows that the optimum doped compound (maximal Tc) behaves as a BCS type superconductor. The over-doping results in a penetration depth behaviour which strongly deviates from the standard model (BCS, two fluids). The zero temperature, obtained by extrapolation, seems to be independent of the over-doping. 54 figs., 3 tabs., 168 refs

  13. High-throughput screening in niche-based assay identifies compounds to target preleukemic stem cells

    Science.gov (United States)

    Gerby, Bastien; Veiga, Diogo F.T.; Krosl, Jana; Nourreddine, Sami; Ouellette, Julianne; Haman, André; Lavoie, Geneviève; Fares, Iman; Tremblay, Mathieu; Litalien, Véronique; Ottoni, Elizabeth; Geoffrion, Dominique; Maddox, Paul S.; Chagraoui, Jalila; Hébert, Josée; Sauvageau, Guy; Kwok, Benjamin H.; Roux, Philippe P.

    2016-01-01

    Current chemotherapies for T cell acute lymphoblastic leukemia (T-ALL) efficiently reduce tumor mass. Nonetheless, disease relapse attributed to survival of preleukemic stem cells (pre-LSCs) is associated with poor prognosis. Herein, we provide direct evidence that pre-LSCs are much less chemosensitive to existing chemotherapy drugs than leukemic blasts because of a distinctive lower proliferative state. Improving therapies for T-ALL requires the development of strategies to target pre-LSCs that are absolutely dependent on their microenvironment. Therefore, we designed a robust protocol for high-throughput screening of compounds that target primary pre-LSCs maintained in a niche-like environment, on stromal cells that were engineered for optimal NOTCH1 activation. The multiparametric readout takes into account the intrinsic complexity of primary cells in order to specifically monitor pre-LSCs, which were induced here by the SCL/TAL1 and LMO1 oncogenes. We screened a targeted library of compounds and determined that the estrogen derivative 2-methoxyestradiol (2-ME2) disrupted both cell-autonomous and non–cell-autonomous pathways. Specifically, 2-ME2 abrogated pre-LSC viability and self-renewal activity in vivo by inhibiting translation of MYC, a downstream effector of NOTCH1, and preventing SCL/TAL1 activity. In contrast, normal hematopoietic stem/progenitor cells remained functional. These results illustrate how recapitulating tissue-like properties of primary cells in high-throughput screening is a promising avenue for innovation in cancer chemotherapy. PMID:27797342

  14. Influence of composition of the raw materials on phase formation in solid compounds based on slag and clay minerals

    International Nuclear Information System (INIS)

    Galkin, A.V.; Tolebaev, T.; Omarova, V.I.; Burkitbaev, M.; Blynskiy, A.P.; Bachilova, N.V.; Matsynina, V.I.

    2003-01-01

    Full text: Activation of solidification processes in a compound formed on the basis of slag and clay minerals using sodium hydroxide - the output product from processing the BN-350 sodium coolant it is expedient to form the final product with a phase composition representing (in terms of long term storage) hydro-alumino-silicates incorporating Na-22 and Cs-137 radionuclides, which isomorphly replace other atoms in the crystal lattice sites. Combination of mineral phases, such as alkaline and alkaline-earth hydro-alumino-silicates with zeolite-like structure, providing sorptive properties, and the tobermorite like low-base hydro silicates of calcium defining the physico-mechanical properties of compound is the necessary condition for the compound stability. Investigations of phase formation in the mixtures of Kazakhstan clay, slag materials and alkali have been conducted targeted to control the physico-chemical properties of solid compound. The mixtures of alkali, thermal power plant ashes and clays of various mineralogical genesis (kaolinite, bentonite, Ca-Na-smectite montmorillonite) have been studied. The ashes and phosphorous slag while interacting with alkali are determined to form the non-alkaline hydro-silicates of stavrolite and indianite (anortite) type with free alkali being found in an unbound state. Both alkaline and alkaline-alkaline-earth hydro-silicates of Na 2 Ca 2 Si 2 O 7 H 2 O type are only formed in a compounds containing metallurgical slag. Formation of alkaline hydro-alumino-silicates of NaAlSiO 4 H 2 0 type as well as tomsonite (Na 4 Ca 8 [Al 20S i 20 O 80 ] 24H 2 O) - the zeolite like mineral have been detected in a two-component alkali-clay mixtures. Besides the quantity of tomsonite was determined to be not only dependent on Al 2 O 3 content in clay component but is also defined by stoichiometric composition of the mixture, because zeolite synthesis takes place under conditions of gels co-deposition and high pH value. Maximum quantity of

  15. Formation Dynamics of Potassium-Based Graphite Intercalation Compounds: An Ab Initio Study

    Science.gov (United States)

    Jiang, Xiankai; Song, Bo; Tománek, David

    2018-04-01

    This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. We use ab initio molecular dynamics simulations to study the microscopic dynamics of potassium intercalation in graphite. Upon adsorbing on graphite from the vapor phase, K atoms transfer their valence charge to the substrate. K atoms adsorbed on the surface diffuse rapidly along the graphene basal plane and eventually enter the interlayer region following a "U -turn" across the edge, gaining additional energy. This process is promoted at higher coverages associated with higher K pressure, leading to the formation of a stable intercalation compound. We find that the functionalization of graphene edges is an essential prerequisite for intercalation since bare edges reconstruct and reconnect, closing off the entry channels for the atoms.

  16. Binary fragmentation based studies for the near super-heavy compound nucleus {sup 256}Rf

    Energy Technology Data Exchange (ETDEWEB)

    Thakur, Meenu; Behera, B.R.; Mahajan, Ruchi; Kaur, Gurpreet; Sharma, Priya; Kapoor, Kushal; Rani, Kavita [Panjab University, Department of Physics, Chandigarh (India); Saneesh, N.; Dubey, R.; Yadav, A.; Sugathan, P.; Jhingan, A.; Chatterjee, A.; Chatterjee, M.B. [Inter University Accelerator Centre, New Delhi (India); Kumar, Neeraj; Mandal, S. [University of Delhi, Department of Physics and Astrophysics, Delhi (India); Kumar, S. [Andhra University, Department of Nuclear Physics, Visakhapatnam (India); Saxena, A.; Kailas, S. [Bhabha Atomic Research Centre, Nuclear Physics Division, Mumbai (India); Pal, Santanu [CS, Kolkata (India); Nasirov, Avazbek [JINR, Bogoliubov Laboratory of Theoretical Physics, Dubna (Russian Federation); National University, Department of Physics, Tashkent (Uzbekistan); Kayumov, Bakhodir [National University, Department of Physics, Tashkent (Uzbekistan)

    2017-06-15

    Binary fragmentation of the near super-heavy compound nucleus {sup 256}Rf has been studied through the reaction {sup 48}Ti + {sup 208}Pb at a bombarding energy well above the Coulomb barrier. For a better understanding of its reaction dynamics, the mass distribution, mass-energy distribution and mass-angle distribution of the fission fragments produced from {sup 256}Rf have been investigated thoroughly. The masses and kinetic energies of the fission fragments were reconstructed event-by-event from their measured velocities and emission angles. From the mass-energy analysis, a sizeable contribution from the asymmetric fission was observed on the edges of symmetric mass distribution. Evidence of asymmetric fission was also clued from the observed correlation between the masses and emission angles of the fission fragments. Contribution of the quasi-fission products has also been estimated by performing the theoretical dinuclear system calculations. (orig.)

  17. Optical properties of zinc oxide-based ternary compounds synthesized by electrodeposition

    Energy Technology Data Exchange (ETDEWEB)

    Cembrero, J. [Departament d' Enginyeria Mecanica i Materials, Universitat Politecnica de Valencia, Cami de Vera s/n, 46022 Valencia (Spain); Mollar, M.; Tortosa, M. [Departament de Fisica Aplicada, Universitat Politecnica de Valencia, Cami de Vera s/n, 46022 Valencia (Spain); Mari, B.

    2008-07-01

    Structure, morphology and optical properties of ZnO thin films grown by electrodeposition under different conditions changing both solvent (water or dimethylsulfoxide) and substrate (polycrystalline FTO or monocrystalline GaN) are reported. The results point out the advantage of using dimethylsulfoxide when uniform, oriented and highly transparent films are required. On the other hand electrodeposition in aqueous bath produces perfectly defined hexagonal ZnO columns which can be fully oriented by chosing a suitable substrate. Photoluminescence has only been observed for ZnO films grown in aqueous bath. Ternary compounds as ZnMO (M=Cd,Co,Mn) with a controlled ratio between both cations, and morphology and structure like binary ZnO can be easily obtained from dimethylsulfoxide. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  18. Chemical interaction in resistors based on lead ruthenite with additions of niobium(5) oxide compounds

    International Nuclear Information System (INIS)

    Lozinskij, N.S.; Shevtsova, N.A.; Gruba, A.I.; Volkov, V.I.

    1986-01-01

    The method of X-ray phase analysis was used to study chemical interaction in isothermal cross-section of Pb 2 RU 2 O 6 -Nb 2 O 5 , Rbsub(2)Rusub(2)Osub(6)-NbWOsub(5.5) and Rb 2 Ru 2 O 6 -Pb 2 Nb 2 O 7 systems at 850 deg C as well as in models of real ruthenium resistors. Chemical interaction is stated to take place in systems with niobium (5) oxide and NbWOsub(5.5). Niobium (5) and tungsten (6) displace ruthenium (4) from its compounds with formation of their lead salts. Similar chemical interactions between current-carrying phase of the resistor and modifiers representing niobium-containing take place in models of components of the studied systems take place in models of resistors

  19. Photonic-Crystal-Based Thin Film Sensor for Detecting Volatile Organic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Hyung Kwan; Park, Jung Yul [Sogang Univ., Seoul (Korea, Republic of)

    2016-03-15

    Early detection of toxic gases, such as volatile organic compounds (VOCs), is important for safety and environmental protection. However, the conventional detection methods require long-term measurement times and expensive equipment. In this study, we propose a thin-film-type chemical sensor for VOCs, which consists of self assembled monosize nanoparticles for 3-D photonic crystal structures and polydimthylsiloxane (PDMS) film. It is operated without any external power source, is truly portable, and has a fast response time. The structure color of the sensor changes when it is exposed to VOCs, because VOCs induce a swelling of the PDMS. Therefore, using this principle of color change, we can create a thin-film sensor for immediate detection of various types of VOCs. The proposed device evidences that a fast response time of just seconds, along with a clear color change, are successfully observed when the sensor is exposed to gas-phase VOCs.

  20. Magnetocaloric effects in MnFeP1-x As x -based compounds

    International Nuclear Information System (INIS)

    Brueck, E.; Ilyn, M.; Tishin, A.M.; Tegus, O.

    2005-01-01

    Here we present the results of an investigation of some magnetic and thermal properties of the compounds MnFeP 0.45 As 0.55 , MnFeP 0.47 As 0.53 , and Mn 1.1 Fe 0.9 P 0.47 As 0.53 which can be regarded as possible magnetic refrigerants for room temperature applications. Magnetization measurements are performed in the temperature range 250-330 K, in magnetic fields up to 5 T. The coexistence of the magnetic and structural first-order phase transitions is revealed in all three samples, suggesting its key role in the large values observed for the magnetocaloric effect. The adiabatic temperature change measured directly was up to 4.0, 3.4, and 4.2 K for a magnetic field change of 1.45 T

  1. High-efficiency THz modulator based on phthalocyanine-compound organic films

    International Nuclear Information System (INIS)

    He, Ting; Zhang, Bo; Shen, Jingling; Zang, Mengdi; Chen, Tianji; Hu, Yufeng; Hou, Yanbing

    2015-01-01

    We report a high efficiency, broadband terahertz (THz) modulator following a study of phthalocyanine-compound organic films irradiated with an external excitation laser. Both transmission and reflection modulations of each organic/silicon bilayers were measured using THz time-domain and continuous-wave systems. For very low intensities, the experimental results show that AlClPc/Si can achieve a high modulation factor for transmission and reflection, indicating that AlClPc/Si has a superior modulation efficiency compared with the other films (CuPc and SnCl 2 Pc). In contrast, the strong attenuation of the transmitted and reflected THz waves revealed that a nonlinear absorption process takes place at the organic/silicon interface

  2. Molecular docking, QSAR and ADMET based mining of natural compounds against prime targets of HIV.

    Science.gov (United States)

    Vora, Jaykant; Patel, Shivani; Sinha, Sonam; Sharma, Sonal; Srivastava, Anshu; Chhabria, Mahesh; Shrivastava, Neeta

    2018-01-07

    AIDS is one of the multifaceted diseases and this underlying complexity hampers its complete cure. The toxicity of existing drugs and emergence of multidrug-resistant virus makes the treatment worse. Development of effective, safe and low-cost anti-HIV drugs is among the top global priority. Exploration of natural resources may give ray of hope to develop new anti-HIV leads. Among the various therapeutic targets for HIV treatment, reverse transcriptase, protease, integrase, GP120, and ribonuclease are the prime focus. In the present study, we predicted potential plant-derived natural molecules for HIV treatment using computational approach, i.e. molecular docking, quantitative structure activity relationship (QSAR), and ADMET studies. Receptor-ligand binding studies were performed using three different software for precise prediction - Discovery studio 4.0, Schrodinger and Molegrow virtual docker. Docking scores revealed that Mulberrosides, Anolignans, Curcumin and Chebulic acid are promising candidates that bind with multi targets of HIV, while Neo-andrographolide, Nimbolide and Punigluconin were target-specific candidates. Subsequently, QSAR was performed using biologically proved compounds which predicted the biological activity of compounds. We identified Anolignans, Curcumin, Mulberrosides, Chebulic acid and Neo-andrographolide as potential natural molecules for HIV treatment from results of molecular docking and 3D-QSAR. In silico ADMET studies showed drug-likeness of these lead molecules. Structure similarities of identified lead molecules were compared with identified marketed drugs by superimposing both the molecules. Using in silico studies, we have identified few best fit molecules of natural origin against identified targets which may give new drugs to combat HIV infection after wet lab validation.

  3. Combined genetic and bioactivity-based prioritization leads to the isolation of an endophyte-derived antimycobacterial compound.

    Science.gov (United States)

    Alvin, A; Kalaitzis, J A; Sasia, B; Neilan, B A

    2016-05-01

    To initiate a genetic and bioactivity-based screening programme of culturable endophytes to identify micro-organisms capable of producing bioactive polyketides and peptides. Fungal endophytes were isolated from flowers, leaves and roots of Rhoeo spathacea, revealing a community consisting of Colletotrichum sp., Fusarium sp., Guignardia sp., Phomopsis sp., Phoma sp. and Microdochium sp. Genetic screening showed that all isolates had polyketide synthase (PKS) genes and most had nonribosomal peptide synthetase (NRPS) genes. Ethyl acetate extracts of the fungal isolates exhibited antiproliferative activity against at least one of the seven bacterial and mycobacterial test strains. Nuclear Magnetic Resonance -guided fractionation of the crude extract from a Fusarium sp. strain which exhibited strong antiproliferative activity against Mycobacterium tuberculosis resulted in the isolation of the polyketide javanicin. This compound was active against Myco. tuberculosis (MIC = 25 μg ml(-1)) and Mycobacterium phlei (MIC = 50 μg ml(-1)). The medicinal plant R. spathacea hosts a variety of fungal endophytes capable of producing antibacterial and antimycobacterial compounds. There is a positive correlation between the presence of PKS and/or NRPS encoding genes in endophytes and the bioactivity of their respective organic extracts. This is the first report on the fungal endophytic diversity of R. spathacea, and the isolation of an antimycobacterial compound from the plant which has been traditionally used for the treatment of tuberculosis symptoms. © 2016 The Society for Applied Microbiology.

  4. Content and evolution of potential furfural compounds in commercial milk-based infant formula powder after opening the packet.

    Science.gov (United States)

    Chávez-Servín, Jorge L; de la Torre Carbot, Karina; García-Gasca, Teresa; Castellote, Ana I; López-Sabater, M Carmen

    2015-01-01

    Potential furfural compounds were examined by RP-HPLC-DAD in 20 commercial milk-based powdered infant formula (IF) brands from local markets from Paris, France; DF, Mexico; Copenhagen, Denmark; England, UK; and Barcelona, Spain. We traced the evolution of these compounds after the packets had been opened at 0, 30 and 70 days of storage at room temperature (≈25 °C; minimum 23 °C and maximum 25.5 °C). All formula brands were analysed during the first 3-5 months of their shelf life. The mean values of all IFs for potential 5-hydroxymethyl-2-furaldehyde (HMF)+2-furaldehyde (F) were 1115.2 μg/100 g (just opened), 1157.6 μg/100 g (30 days) and 1344.5 μg/100 g of product (70 days). In general, slight increases of potential furfural contents were observed in most of the studied IFs, which suggests that the Maillard reaction increases after opening the packets. The main furfural compound found was HMF, as expected. The range of potential HMF consumed for an infant about 6 months old feeding only on formula was estimated between 0.63 mg and 3.25 mg per day. Copyright © 2014 Elsevier Ltd. All rights reserved.

  5. Thermoelectric and Structural Properties of Zr-/Hf-Based Half-Heusler Compounds Produced at a Large Scale

    Science.gov (United States)

    Zillmann, D.; Waag, A.; Peiner, E.; Feyand, M.-H.; Wolyniec, A.

    2018-02-01

    The half-Heusler (HH) systems are promising candidates for thermoelectric (TE) applications since they have shown high figures of merit ( zT) of ˜ 1, which are directly related to the energy conversion efficiency. To use HH compounds for TE devices, the materials must be phase-stable at operating temperatures up to 600°C. Currently, only a few HH compositions are available in large quantities. Hence, we focus on the TE and structural properties of three commercially available Zr-/Hf-based HH compounds in this publication. In particular, we evaluate the thermal conductivities and the figures of merit and critically discuss uncertainties and propagation error in the measurements. We find thermal conductivities of less than 6.0 W K^{-1}m^{-1} for all investigated materials and notably high figures of merit of 0.93 and 0.60 for n- and p-type compounds, respectively, at 600°C. Additionally, our investigations reveal that the grain structures of all materials also contain secondary phases like HfO2, Sn-Ni and Ti-Zr-Sn rich phases while an additional SnO_2 phase was found following several hours of harsh heat treatment at 800°C.

  6. 2-(2-Hydroxyphenyl)imidazole-based four-coordinate organoboron compounds with efficient deep blue photoluminescence and electroluminescence.

    Science.gov (United States)

    Zhang, Zhenyu; Zhang, Zuolun; Zhang, Hongyu; Wang, Yue

    2017-12-19

    Two new four-coordinate organoboron compounds with 2-(2-hydroxyphenyl)imidazole derivatives as the chelating ligands have been synthesized. They possess high thermal stability and are able to form an amorphous glass state. Crystallographic analyses indicate that the differences in ligand structure cause the change of ππ stacking character. The CH 2 Cl 2 solutions and thin films of these compounds display bright blue emission, and these compounds have appropriate HOMO and LUMO energy levels for carrier injection in OLEDs. By utilizing the good thermal and luminescent properties, as well as the proper frontier orbital energy levels, bright non-doped OLEDs with a simple structure have been realized. Notably, these simple devices show deep blue electroluminescence with the Commission Internationale de l'Éclairage (CIE) coordinate of ca. (0.16, 0.08), which is close to the CIE coordinate of (0.14, 0.08) for standard blue defined by the National Television System Committee. In addition, one of the devices exhibits good performance, showing brightness, current efficiency, power efficiency and external quantum efficiency up to 2692 cd m -2 , 2.50 cd A -1 , 1.81 lm W -1 and 3.63%, respectively. This study not only provides good deep-blue emitting OLED materials that are rarely achieved by using four-coordinate organoboron compounds, but also allows a deeper understanding of the structure-property relationship of 2-(2-hydroxyphenyl)imidazole-based boron complexes, which benefits the further structural design of this type of material.

  7. A field-deployable compound-specific isotope analyzer based on quantum cascade laser and hollow waveguide

    Science.gov (United States)

    Wu, Sheng; Deev, Andrei

    2013-01-01

    A field deployable Compound Specific Isotope Analyzer (CSIA) coupled with capillary chromatogrpahy based on Quantum Cascade (QC) lasers and Hollow Waveguide (HWG) with precision and chemical resolution matching mature Mass Spectroscopy has been achieved in our laboratory. The system could realize 0.3 per mil accuracy for 12C/13C for a Gas Chromatography (GC) peak lasting as short as 5 seconds with carbon molar concentration in the GC peak less than 0.5%. Spectroscopic advantages of HWG when working with QC lasers, i.e. single mode transmission, noiseless measurement and small sample volume, are compared with traditional free space and multipass spectroscopy methods.

  8. PROPERTIES OF NR AND NR/ENR BASED RUBBER COMPOUNDS REINFORCED WITH CHOPPED AND SIZED CARBON FIBER

    Directory of Open Access Journals (Sweden)

    Bağdagül Karaağaç

    2016-12-01

    Full Text Available High elasticity, mechanical resistance and antivibration characteristics of natural rubber (NR are essential issue in the main area of vehicle tyres and high modulus demanding bearing applications. In this study, especially in bearing applications, where natural rubber modulus properties are limited, natural rubber has been reinforced with chopped and hydrocarbon sized carbon fiber to get improved tensile modulus. Besides, epoxidized natural rubber (ENR, which was produced by chemical modification of natural rubber, blended with NR and the compounds have been reinforced with epoxy sized carbon fiber. NR and NR/ENR based rubber compounds’ rheological, mechanical, and aging properties have been systematically investigated and evaluated.

  9. Comprehensive uranium thiophosphate chemistry: Framework compounds based on pseudotetrahedrally coordinated central metal atoms

    International Nuclear Information System (INIS)

    Neuhausen, Christine; Panthoefer, Martin; Tremel, Wolfgang; Hatscher, Stephan T.; Urland, Werner

    2013-01-01

    The new ternary compounds UP 2 S 6 , UP 2 S 7 , U(P 2 S 6 ) 2 , and U 3 (PS 4 ) 4 were prepared from uranium metal, phosphorus pentasulfide, and sulfur at 700 C. The crystal structures were determined by single-crystal X-ray diffraction methods. UP 2 S 6 (I) crystallizes in the ZrP 2 S 6 structure type [tetragonal, P4 2 /m, a = 6.8058(7) Aa, c = 9.7597(14) Aa, Z = 2], which consists of central uranium(IV) atoms coordinated by P 2 S 6 4- anions (staggered conformation). The anions are two-dimensional connectors for four uranium cations arranged in one plane. The structure of UP 2 S 7 (II) [orthorhombic, Fddd, a = 8.9966(15) Aa, b = 15.2869(2) Aa, c = 30.3195(5) Aa, Z = 16] is closely related to the monoclinic ZrP 2 S 7 structure type. It consists of U 4+ cations linked by P 2 S 7 4- ligands, the resulting 3D network contains large pores (diameter approx. 3.5 x 16.7 Aa). In the previously reported compound U(P 2 S 6 ) 2 (III) [I4 1 /a, a = 12.8776(9) Aa, c = 9.8367(10) Aa, Z = 2], the metal atoms are coordinated by four bidentate P 2 S 6 2- ligands. This arrangement can be considered as a pseudotetrahedral coordination of the uranium atoms by the linear ligands. Three of the resulting diamondoid frameworks are inseparably interwoven in order to optimize space filling. U 3 (PS 4 ) 4 (IV) [I4 1 /acd, a = 10.7440(9) Aa, c = 19.0969(2) Aa, Z = 2] crystallizes in a defect variant of the PrPS 4 structure type, with 50 % of the U2 sites statistically occupied with uranium atoms. The resulting stoichiometry is U 3 (PS 4 ) 4 with tetravalent uranium atoms. The structure of U 3 (PS 4 ) 4 consists of uranium atoms connected by PS 4 3- groups, each PS 4 group linking four central uranium atoms. Vibrational spectra, which were recorded for I-III, show good agreement between the obtained results and the expected values for the anionic units, while magnetic measurements confirm the presence of tetravalent uranium. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGa

  10. Discovery of a Novel Inhibitor of the Hedgehog Signaling Pathway through Cell-based Compound Discovery and Target Prediction.

    Science.gov (United States)

    Kremer, Lea; Schultz-Fademrecht, Carsten; Baumann, Matthias; Habenberger, Peter; Choidas, Axel; Klebl, Bert; Kordes, Susanne; Schöler, Hans R; Sterneckert, Jared; Ziegler, Slava; Schneider, Gisbert; Waldmann, Herbert

    2017-10-09

    Cell-based assays enable monitoring of small-molecule bioactivity in a target-agnostic manner and help uncover new biological mechanisms. Subsequent identification and validation of the small-molecule targets, typically employing proteomics techniques, is very challenging and limited, in particular if the targets are membrane proteins. Herein, we demonstrate that the combination of cell-based bioactive-compound discovery with cheminformatic target prediction may provide an efficient approach to accelerate the process and render target identification and validation more efficient. Using a cell-based assay, we identified the pyrazolo-imidazole smoothib as a new inhibitor of hedgehog (Hh) signaling and an antagonist of the protein smoothened (SMO) with a novel chemotype. Smoothib targets the heptahelical bundle of SMO, prevents its ciliary localization, reduces the expression of Hh target genes, and suppresses the growth of Ptch +/- medulloblastoma cells. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Characterization of Binary Organogels Based on Some Azobenzene Compounds and Alkyloxybenzoic Acids with Different Chain Lengths

    Directory of Open Access Journals (Sweden)

    Yongmei Hu

    2014-01-01

    Full Text Available In this work the gelation behaviors of binary organogels composed of azobenzene amino derivatives and alkyloxybenzoic acids with different lengths of alkyl chains in various organic solvents were investigated and characterized. The corresponding gelation behaviors in 20 solvents were characterized and shown as new binary organic systems. It showed that the lengths of substituent alkyl chains in compounds have played an important role in the gelation formation of gelator mixtures in present tested organic solvents. Longer methylene chains in molecular skeletons in these gelators seem more suitable for the gelation of present solvents. Morphological characterization showed that these gelator molecules have the tendency to self-assemble into various aggregates from lamella, wrinkle, and belt to dot with change of solvents and gelator mixtures. Spectral characterization demonstrated different H-bond formation and hydrophobic force existing in gels, depending on different substituent chains in molecular skeletons. Meanwhile, these organogels can self-assemble to form monomolecular or multilayer nanostructures owing to the different lengths of due to alkyl substituent chains. Possible assembly modes for present xerogels were proposed. The present investigation is perspective to provide new clues for the design of new nanomaterials and functional textile materials with special microstructures.

  12. Flame retardant finishing of cotton fabric based on synergistic compounds containing boron and nitrogen.

    Science.gov (United States)

    Xie, Kongliang; Gao, Aiqin; Zhang, Yongsheng

    2013-10-15

    Boric acid and compound containing nitrogen, 2,4,6-tri[(2-hydroxy-3-trimethyl-ammonium)propyl]-1,3,5-triazine chloride (Tri-HTAC) were used to finish cotton fabric. The flame retardant properties of the finished cotton fabrics and the synergetic effects of boron and nitrogen elements were investigated and evaluated by limited oxygen index (LOI) method. The mechanism of cross-linking reaction among cotton fiber, Tri-HTAC, and boric acid was discussed by FTIR and element analysis. The thermal stability and surface morphology of the finished cotton fabrics were investigated by thermogravimetric analysis (TGA) and scanning electron microscope (SEM), respectively. The finishing system of the mixture containing boron and nitrogen showed excellent synergistic flame retardancy for cotton fabric. The cotton fabric finished with mixture system had excellent flame retardancy. The LOI value of the treated cotton fabric increased over 27.5. Tri-HTAC could form covalent bonds with cellulose fiber and boric acid. The flame retardant cotton fabric showed a slight decrease in tensile strength and whiteness. The surface morphology of flame retardant cotton fiber was smooth. Copyright © 2013 Elsevier Ltd. All rights reserved.

  13. Muon Spin Relaxation Studies of RFeAsO and MFe2As2 Based Compounds

    Science.gov (United States)

    Luke, Graeme

    2010-03-01

    Muon spin relaxation measurements of a variety of iron pnictide systems have revealed commensurate long range magnetic order in the parent compounds which can change to incommensurate order with carrier doping. Magnetic order gives way to superconductivity with increased doping; however there are regions of the phase diagrams where the two phenomena co-exist. In the case of Ba1-xKxFe2As2 there is phase separation into superconducting and magnetic domains, whereas in Ba(Fe1-xCox)2As2 the coexistence is apparently microscopic for x=0.035->0.048. Transverse field muon spin rotation measurements of single crystal Ba(Fe1-xCox)2 and Sr(Fe1-xCox)2 exhibit an Abrikosov vortex lattice from which we are able to determine the magnetic field penetration depth and Ginzburg-Landau parameter. The temperature variation of the superfluid density is well described by a two-gap model. In Ba(Fe1-xCox)2As2, both the superconducting TC and the superfluid density decrease with increasing doping above x=0.06; in all of the pnictides we find that the superfluid density obeys the same nearly linear scaling with TC as found in the cuprates.

  14. Isolation, characterization and chromatography based purification of antibacterial compound isolated from rare endophytic actinomycetes Micrococcus yunnanensis

    Directory of Open Access Journals (Sweden)

    Ravi Ranjan

    2017-10-01

    Full Text Available Endophytic actinomycetes are considered as one of the relatively unexplored potential sources in search of antibiotic producer against antibiotic resistant pathogens. A potent strain isolated from Catharanthus roseus that displays antibacterial potential against antibiotic resistant human pathogen Staphylococcus aureus was characterized and designated as Micrococcus yunnanensis strain rsk5. Rsk5 is capable of producing optimum antibacterial metabolites on starch casein medium at 30 °C, pH 5 and 2% NaCl condition. The crude antibacterial agent was extracted from fermentation broth by ethyl acetate and separated by TLC using chloroform-methanol (24:1, v/v solvent system with Rf value of 0.26. It was partially purified by flash chromatography, followed by HPLC and analyzed by ultraviolet visible spectrophotometer to get absorption maxima at 208.4 nm. The ESI-MS spectra showed molecular ion peaks at m/z 472.4 [M-H], which does not match with any known antibacterial compound.

  15. Isolation, characterization and chromatography based purification of antibacterial compound isolated from rare endophytic actinomycetes Micrococcus yunnanensis.

    Science.gov (United States)

    Ranjan, Ravi; Jadeja, Vasantba

    2017-10-01

    Endophytic actinomycetes are considered as one of the relatively unexplored potential sources in search of antibiotic producer against antibiotic resistant pathogens. A potent strain isolated from Catharanthus roseus that displays antibacterial potential against antibiotic resistant human pathogen Staphylococcus aureus was characterized and designated as Micrococcus yunnanensis strain rsk5. Rsk5 is capable of producing optimum antibacterial metabolites on starch casein medium at 30 °C, pH 5 and 2% NaCl condition. The crude antibacterial agent was extracted from fermentation broth by ethyl acetate and separated by TLC using chloroform-methanol (24:1, v/v) solvent system with R f value of 0.26. It was partially purified by flash chromatography, followed by HPLC and analyzed by ultraviolet visible spectrophotometer to get absorption maxima at 208.4 nm. The ESI-MS spectra showed molecular ion peaks at m / z 472.4 [M-H], which does not match with any known antibacterial compound.

  16. Spectral and holographic characterization of new photochromic compounds based on substituted spiropyrans

    Science.gov (United States)

    Ciapurin, Igor V.; Robu, Stephan V.; Vlad, Lyudmila A.; Lessard, Roger A.; Tork, Amir; Lafond, Christophe; Bolte, Michel

    2001-06-01

    We report a new photochromic composite polymer consisting of poly-N-epoxypropylcarbazole (PEPC) polymeric matrix with a nitro-brome-substituted spiropyran (BNSP) photochromic dye. The PEPC + BNSP films can be considered as negative photochromic recording media. They are colored in the initial state and bleached upon irradiation within the visible spectra. When we placed the bleached samples to the darkness, they slowly revert to the colored form. This process has strong temperature dependence, so one can either 'freeze'' or accelerate changing of the current coloration state in the PEPC + BNSP. The experimental measurements are evaluated in conjunction with its potential applications for optical holographic recording in the visible spectral range. The real-time holographic recording procedure in PEPC + BNSP films was studied. The diffraction efficiency values reached the maximum of 23 percent at spatial frequency of 1600 line pairs per mm, during direct hologram recording with the 532 nm Coherent VERDI laser irradiation. Light exposures were ranged from 70 to 280 mJ/cm2. The investigated compounds have good perspectives for use in holography, two-photon optical data storage, electro-optics, and optical-limiting applications due to coupling of some unique properties such as high optical non-linearity, well charge transport, short response times, no-limiting resolution ability, etc.

  17. An accurate real-time model of maglev planar motor based on compound Simpson numerical integration

    Directory of Open Access Journals (Sweden)

    Baoquan Kou

    2017-05-01

    Full Text Available To realize the high-speed and precise control of the maglev planar motor, a more accurate real-time electromagnetic model, which considers the influence of the coil corners, is proposed in this paper. Three coordinate systems for the stator, mover and corner coil are established. The coil is divided into two segments, the straight coil segment and the corner coil segment, in order to obtain a complete electromagnetic model. When only take the first harmonic of the flux density distribution of a Halbach magnet array into account, the integration method can be carried out towards the two segments according to Lorenz force law. The force and torque analysis formula of the straight coil segment can be derived directly from Newton-Leibniz formula, however, this is not applicable to the corner coil segment. Therefore, Compound Simpson numerical integration method is proposed in this paper to solve the corner segment. With the validation of simulation and experiment, the proposed model has high accuracy and can realize practical application easily.

  18. An accurate real-time model of maglev planar motor based on compound Simpson numerical integration

    Science.gov (United States)

    Kou, Baoquan; Xing, Feng; Zhang, Lu; Zhou, Yiheng; Liu, Jiaqi

    2017-05-01

    To realize the high-speed and precise control of the maglev planar motor, a more accurate real-time electromagnetic model, which considers the influence of the coil corners, is proposed in this paper. Three coordinate systems for the stator, mover and corner coil are established. The coil is divided into two segments, the straight coil segment and the corner coil segment, in order to obtain a complete electromagnetic model. When only take the first harmonic of the flux density distribution of a Halbach magnet array into account, the integration method can be carried out towards the two segments according to Lorenz force law. The force and torque analysis formula of the straight coil segment can be derived directly from Newton-Leibniz formula, however, this is not applicable to the corner coil segment. Therefore, Compound Simpson numerical integration method is proposed in this paper to solve the corner segment. With the validation of simulation and experiment, the proposed model has high accuracy and can realize practical application easily.

  19. A wavelength-tunable fiber laser using a novel filter based on a compound interference effect

    Science.gov (United States)

    Zou, Hui; Lou, Shuqin; Su, Wei; Han, Bolin; Shen, Xiao

    2015-01-01

    A wavelength-tunable erbium-doped fiber laser is proposed and experimentally demonstrated by using a novel filter which is formed from a 2  ×  2 3 dB multimode coupler incorporating a segment of polarization maintaining fiber (PMF). By using the filter with 2.1 m lengths of PMF in a ring fiber laser, a stable single wavelength lasing is obtained experimentally. Its 3 dB bandwidth is less than 0.0147 nm and the side mode suppression ratio (SMSR) is higher than 58.91 dB. Experimental results demonstrate that mode competition can be effectively suppressed and the SMSR can be improved due to the compound interference effect aroused by the novel filter. Meanwhile the stability of the output lasing can be enhanced. By appropriately adjusting the polarization controllers (PCs), the output lasing wavelength can be tuned from 1563.51 to 1568.21 nm. This fiber laser has the advantage of a simple structure and stable operation at room temperature.

  20. Viscoelastic, Spectroscopic, and Microscopic Characterization of Novel Bio-Based Plasticized Poly(vinyl chloride Compound

    Directory of Open Access Journals (Sweden)

    Mei Chan Sin

    2014-01-01

    Full Text Available Plasticized poly(vinyl chloride (PVC is one of the most widely consumed commodity plastics. Nevertheless, the commonly used plasticizers, particularly phthalates, are found to be detrimental to the environment and human health. This study aimed to investigate the ability of an alternative greener material, medium-chain-length polyhydroxyalkanoates (mcl-PHA, a kind of biopolyester and its thermally degraded oligoesters, to act as a compatible bioplasticizer for PVC. In this study, mcl-PHA were synthesized by Pseudomonas putida PGA1 in shake flask fermentation using saponified palm kernel oil (SPKO and subsequently moderately thermodegraded to low molecular weight oligoesters (degPHA. SEM, ATR-FTIR, 1H-NMR, and DMA were conducted to study the film morphology, microstructure, miscibility, and viscoelastic properties of the PVC-PHA and PVC/degPHA binary blends. Increased height and sharpness of tan δmax⁡ peak for all binary blends reveal an increase in chain mobility in the PVC matrix and high miscibility within the system. The PVC-PHA miscibility is possibly due to the presence of specific interactions between chlorines of PVC with the C=O group of PHA as evidenced by spectroscopic analyses. Dynamic viscoelastic measurements also showed that mcl-PHA and their oligoesters could reduce the Tg of PVC, imparting elasticity to the PVC compounds and decreasing the stiffness of PVC.

  1. The Immunomodulatory Potential of Selected Bioactive Plant-Based Compounds in Breast Cancer: A Review.

    Science.gov (United States)

    Baraya, Yushau Shuaibu; Wong, Kah Keng; Yaacob, Nik Soriani

    2017-01-01

    Breast cancer has continued to cause high cancer death rates among women worldwide. The use of plants' natural products in breast cancer treatment has received more attention in recent years due to their potentially wider safety margin and the potential to complement conventional chemotherapeutic drugs. Plantbased products have demonstrated anticancer potential through different biological pathways including modulation of the immune system. Immunomodulatory properties of medicinal plants have been shown to mitigate breast cancer cell growth. Different immune cell types participate in this process especially cytotoxic T cells and natural killer cells, and cytokines including chemokines and tumor necrosis factor-α. Medicinal plants such as Glycyrrhiza glabra, Uncaria tomentosa, Camellia sinensis, Panax ginseng, Prunus armenaica (apricot), Allium sativum, Arctium lappa and Curcuma longa were reported to hold strong potential in breast cancer treatment in various parts of the world. Interestingly, research findings have shown that these plants possess bioactive immunomodulators as their main constituents producing the anticancer effects. These immunomodulatory compounds include ajoene, arctigenin, β-carotene, curcumin, epigallocatechin-3-gallate, ginsan, glabridin and quinic acid. In this review, we discussed the ability of these eight immunomodulators in regulating the immune system potentially applicable in breast cancer treatment via anti-inflammatory (curcumin, arctigenin, glabridin and ajoene) and lymphocytes activation (β-carotene, epigallocatechin-3-gallate, quinic acid and ginsan) properties, as well as future research direction in their use for breast cancer treatment. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  2. Atomic and molecular physics of plasma-based environmental technologies for abatement of volatile organic compounds

    International Nuclear Information System (INIS)

    Penetrante, B.M.; Hsiao, M.C.; Bardsley, J.N.; Merrit, B.T.; Vogtlin, G.E.; Kuthi, A.; Burkhart, C.P.; Bayless, J.R.

    1996-01-01

    Non-thermal plasma techniques represent a new generation of air emission control technology that potentially could treat large-volume emissions containing dilute concentrations of volatile organic compounds (VOCs). In order to apply non-thermal in an industrial scale, it is important to establish the electrical power requirements and byproducts of the process. There is a need for reliable data concerning the primary decomposition mechanisms and subsequent chemical kinetics associated with non-thermal plasma processing of VOCs. There are many basic atomic and molecular physics issues that are essential in evaluating the economic performance of non-thermal plasma reactor. These studies are important in understanding how the input electrical power is dissipated in the plasma and how efficiency it is converted to the production of the plasma species (radicals, ions or electrons) responsible for the decomposition of the VOCs. This paper presents results from basic experimental and theoretical studied aimed at identifying the reaction mechanisms responsible for the primary decomposition of various types of VOCs. (Authors)

  3. A new type of magnetocaloric composite based on conductive polymer and magnetocaloric compound

    Energy Technology Data Exchange (ETDEWEB)

    Imamura, W., E-mail: williamimamura@yahoo.com.br [State University of Maringá (UEM)/Department of Mechanical Engineering (DEM-PEM), 87020-900 Maringá, PR (Brazil); Coelho, A.A. [State University of Campinas (Unicamp)/Department of Applied Physics (DFA-IFGW), 13083-859 Campinas, SP (Brazil); Kupfer, V.L. [State University of Maringá (UEM)/Department of Chemistry (DQI-LMSen), 87020-900 Maringá, PR (Brazil); Carvalho, A.M.G. [Brazilian Synchrotron Light Laboratory (LNLS)/Brazilian Center for Research in Energy and Materials (CNPEM), C. P. 6192, 13083-970 Campinas, SP (Brazil); Zago, J.G. [State University of Maringá (UEM)/Department of Mechanical Engineering (DEM-PEM), 87020-900 Maringá, PR (Brazil); Rinaldi, A.W. [State University of Maringá (UEM)/Department of Chemistry (DQI-LMSen), 87020-900 Maringá, PR (Brazil); Favaro, S.L.; Alves, C.S. [State University of Maringá (UEM)/Department of Mechanical Engineering (DEM-PEM), 87020-900 Maringá, PR (Brazil)

    2017-03-01

    We introduce a processing route of the first magnetocaloric composite with conductive polymer – wherein the magnetocaloric reinforcement is a compound Gd{sub 5.09}Ge{sub 2.03}Si{sub 1.88} and the ductile matrix is a conductive polymer polyaniline doped by camphorsulfonic acid (PAni-CSA). This new type of composite combines mechanical, electrical and magnetocaloric properties that can be applied in thermomagnetic machines. - Highlights: • We developed a new type of magnetocaloric composite: PAni-CSA/Gd5.09Ge2.03Si1.88. • We presented a processing route which use a conductive polymer instead of epoxy resins or thermoplastic polymers. • We varied the concentration of PAni-CSA (numerical type) and sintering (categorical type). • We analyzed the matrix (PAni-CSA), the magnetocaloric reinforcement (Gd5.09Ge2.03Si1.88) and the composites. • We presented and discussed mechanical, electrical and magnetocaloric properties.

  4. A new type of magnetocaloric composite based on conductive polymer and magnetocaloric compound

    International Nuclear Information System (INIS)

    Imamura, W.; Coelho, A.A.; Kupfer, V.L.; Carvalho, A.M.G.; Zago, J.G.; Rinaldi, A.W.; Favaro, S.L.; Alves, C.S.

    2017-01-01

    We introduce a processing route of the first magnetocaloric composite with conductive polymer – wherein the magnetocaloric reinforcement is a compound Gd_5_._0_9Ge_2_._0_3Si_1_._8_8 and the ductile matrix is a conductive polymer polyaniline doped by camphorsulfonic acid (PAni-CSA). This new type of composite combines mechanical, electrical and magnetocaloric properties that can be applied in thermomagnetic machines. - Highlights: • We developed a new type of magnetocaloric composite: PAni-CSA/Gd5.09Ge2.03Si1.88. • We presented a processing route which use a conductive polymer instead of epoxy resins or thermoplastic polymers. • We varied the concentration of PAni-CSA (numerical type) and sintering (categorical type). • We analyzed the matrix (PAni-CSA), the magnetocaloric reinforcement (Gd5.09Ge2.03Si1.88) and the composites. • We presented and discussed mechanical, electrical and magnetocaloric properties.

  5. Thermodynamic and kinetic study of volatile compounds in biopolymer based dispersions.

    Science.gov (United States)

    Samavati, Vahid; Emam-Djomeh, Zahra; Mehdinia, Ali

    2014-01-01

    Partitioning and release of ethyl acetate and diacetyl from two matrices with a different composition was studied by applying static head space gas chromatography. Two matrices with a different composition have been developed: one containing carbohydrates (Tragacanth gum) and in the second one, called complex matrix, a lipid (oleic acid) was added. The roles of carbohydrate (Tragacanth gum) and lipid (oleic acid) on the retention of all the aroma compounds were pointed out. Changes in the composition of matrices exhibited a considerable effect on the thermodynamic component as expressed by the air/liquid partition coefficient (Ka/l) values at equilibrium (20 °C). The kinetic study of the release from these matrices had shown a decrease of the initial rate of release (Ri) by reference with water. The rheological properties of all matrices were investigated and the flow behaviour of all matrices was successfully modelled with power law and Ellis models and power law model was found as the better model to describe the flow behaviour of dispersions. Copyright © 2013 Elsevier Ltd. All rights reserved.

  6. Photometric investigation of tungsten (6) reaction with monoazo compound based on pyrogallol

    International Nuclear Information System (INIS)

    Gambarov, D.G.; Gusejnov, A.G.

    1980-01-01

    The possibility has been studied to use a new monoazo compound 2,3,4-trihydroxy-4'-sulfoazobenzene (TSAB) for the photometric determination of tungsten in steels. The maximum yield of W(6) complex is observed in the interval from 0.3 NHCl to pH2. The maximum absorption of the complex is observed at 460 nm and that of reagent - at 380 nm. The complex coloring immediately develops and in stable for more than one day. Molar coefficient of complex extinctior equals 43000+-300. Tungsten concentration interval being determined in 0.3 N HCl is 10-140 μg/25 ml. Tungsten determination technique in chromium-nickel-tungsten and chromium-silicon-nickel steels is given. If steel samples contain Mo > 0.1 mg, Y > 0.2 mg, Zr > 1.0 mg, Fe > 0.03 mg and Si > 0.3 mg then it is necessary to separate Mo, Y and Zr beforehand. Fe and Si are respectively well camouflaged by ascorbic acid and EDTA

  7. Study of reticular defects in V3Si (A15 structure)

    International Nuclear Information System (INIS)

    Ben Lamine, Abdelmottaleb

    1980-01-01

    The A15 crystal structure is that of superconductive compounds with high critical temperature. This research thesis aims at studying its possible reticular defects. In a first part, the author presents this structure and more particularly its crystallographic properties, reports the indexing of electronic diffraction diagrams (point diagrams and line diagrams of Kikuchi) in the case of V 3 Si. Then, after having described the sample preparation technique, the author reports the study of reticular defects by high voltage electronic microscopy on a raw V 3 Si crystal. The existence of a specific defect is highlighted and the crystallographic study of this defect is reported. It has been performed by means of computer-based simulation of contrast (TWODIS software). Results are then discussed

  8. Self-assembly of novel manganese (II) compounds based on bifunctional-group ligands: Synthesis, structures, and magnetic properties

    Science.gov (United States)

    Yan, Juan-zhi; Lu, Li-ping; Zhu, Miao-li; Feng, Si-si

    2018-06-01

    Four manganese (II) compounds are obtained by the reaction of manganese salts, triazole-derivatives and auxiliary reagents in aqueous solution or mix-solvents by routine or hydrothermal reactions. X-ray crystal structure analyses reveal that a neutral 0D compound [Mn(Hmctrz)2(H2O)2] (1) (H2mctrz = 1H-1,2,4-triazole-3-carboxylic acid) displays a centro-symmetric mononuclear octahedral entity with two Hmctrz- anions and two water molecules; two neutral 2D clusters [Mn(Hdctrz)(H2O)2]n (2) (H3dctrz = 1H-1,2,4-triazole-3,5-dicarboxylic acid) and [Mn2(pbtrz)(btca)]n·4nH2O (3) (pbtrz = 1,3-bis(1,2,4-triazol-1-yl)-propane&H4btca = benzene-1,2,4,5-tetracarboxylic acid) possess layer structures with Hdctrz2- linkers (2) and Mn(II)-pbtrz-Mn(II) building blocks periodically extended by μ-btca4- connectors (3); [Mn(pbtrz)]n·nOAc·nOH (4) shows a 3D diamond-shaped cationic framework with the anion void volume of 49.2%. Nitrogenous bases are used as the auxiliary ligand in compound 3 and the temple ligand in compounds 1, 2, and 4. Compounds 1-4 show antiferromagnetic coupling that has been fitted by different models with the molecular field approximate with D = - 0.129(1) cm-1 for 1, J = - 0.354(4) cm-1 for 2 and J = - 0.696(6) cm-1 for 3, respectively. The magnetic differences can be related to different superexchange interactions transmitted by the crystal lattice and/or the zero field splitting (ZFS) of the 6A1g single-ion states of 1 and the syn-anti-COO- of 2 as well as the mixed magnetic bridges of μ1-O and μ-pbtrz-μ-COO- of 3.

  9. Giant negative thermal expansion in bonded MnCoGe-based compounds with Ni2In-type hexagonal structure.

    Science.gov (United States)

    Zhao, Ying-Ying; Hu, Feng-Xia; Bao, Li-Fu; Wang, Jing; Wu, Hui; Huang, Qing-Zhen; Wu, Rong-Rong; Liu, Yao; Shen, Fei-Ran; Kuang, Hao; Zhang, Ming; Zuo, Wen-Liang; Zheng, Xin-Qi; Sun, Ji-Rong; Shen, Bao-Gen

    2015-02-11

    MnCoGe-based compounds undergo a giant negative thermal expansion (NTE) during the martensitic structural transition from Ni2In-type hexagonal to TiNiSi-type orthorhombic structure. High-resolution neutron diffraction experiments revealed that the expansion of unit cell volume can be as large as ΔV/V ∼ 3.9%. The optimized compositions with concurrent magnetic and structural transitions have been studied for magnetocaloric effect. However, these materials have not been considered as NTE materials partially due to the limited temperature window of phase transition. The as-prepared MnCoGe-based compounds are quite brittle and naturally collapse into powders. By using a few percents (3-4%) of epoxy to bond the powders, we introduced residual stress in the bonded samples and thus realized the broadening of structural transition by utilizing the specific characteristics of lattice softening enforced by the stress. As a result, giant NTE (not only the linear NTE coefficient α but also the operation-temperature window) has been achieved. For example, the average α̅ as much as -51.5 × 10(-6)/K with an operating temperature window as wide as 210 K from 122 to 332 K has been observed in a bonded MnCo0.98Cr0.02Ge compound. Moreover, in the region between 250 and 305 K near room temperature, the α value (-119 × 10(-6)/K) remains nearly independent of temperature. Such an excellent performance exceeds that of most other materials reported previously, suggesting it can potentially be used as a NTE material, particularly for compensating the materials with large positive thermal expansions.

  10. Synthesis of Apoptotic New Quinazolinone-Based Compound and Identification of its Underlying Mitochondrial Signalling Pathway in Breast Cancer Cells.

    Science.gov (United States)

    Zahedifard, Maryam; Faraj, Fadhil Lafta; Paydar, Mohammadjavad; Looi, Chung Yeng; Hasandarvish, Pouya; Hajrezaie, Maryam; Kamalidehghan, Behnam; Majid, Nazia Abdul; Khalifa, Shaden A M; Ali, Hapipah Mohd; Abdulla, Mahmood Ameen; El-Seedi, Hesham R

    2015-01-01

    The anti-carcinogenic effect of the new quinazolinone compound, named MMD, was tested on MCF-7 human breast cancer cell line. The synthesis of quinazolinone-based compounds attracted strong attention over the past few decades as an alternative mean to produce analogues of natural products. Quinazolinone compounds sharing the main principal core structures are currently introduced in the clinical trials and pharmaceutical markets as anti-cancer agents. Thus, it is of high clinical interest to identify a new drug that could be used to control the growth and expansion of cancer cells. Quinazolinone is a metabolite derivative resulting from the conjugation of 2-aminobenzoyhydrazide and 5-methoxy-2- hydroxybenzaldehyde based on condensation reactions. In the present study, we analysed the influence of MMD on breast cancer adenoma cell morphology, cell cycle arrest, DNA fragmentation, cytochrome c release and caspases activity. MCF-7 is a type of cell line representing the breast cancer adenoma cells that can be expanded and differentiated in culture. Using different in vitro strategies and specific antibodies, we demonstrate a novel role for MMD in the inhibition of cell proliferation and initiation of the programmed cell death. MMD was found to increase cytochrome c release from the mitochondria to the cytosol and this effect was enhanced over time with effective IC50 value of 5.85 ± 0.71 μg/mL detected in a 72-hours treatment. Additionally, MMD induced cell cycle arrest at G0/G1 phase and caused DNA fragmentation with obvious activation of caspase-9 and caspases-3/7. Our results demonstrate a novel role of MMD as an anti-proliferative agent and imply the involvement of mitochondrial intrinsic pathway in the observed apoptosis.

  11. Laser created thin films sensors based on Sn- and indium compounds

    Czech Academy of Sciences Publication Activity Database

    Myslík, V.; Vysloužil, F.; Vrňata, M.; Fryček, R.; Jelínek, Miroslav; Lančok, Ján

    2002-01-01

    Roč. 12, č. 2 (2002), s. 329-333 ISSN 1054-660X Institutional research plan: CEZ:AV0Z1010921 Keywords : PLD * Sn-based thin films * In-based thin films Subject RIV: BH - Optics, Masers, Lasers Impact factor: 0.798, year: 2002

  12. Fate of the sunscreen compound oxybenzone in Cyperus alternifolius based hydroponic culture: Uptake, biotransformation and phytotoxicity.

    Science.gov (United States)

    Chen, Feiran; Huber, Christian; Schröder, Peter

    2017-09-01

    Oxybenzone (OBZ), a common ingredient in sunscreens and personal care products, has been frequently detected in effluents from municipal wastewater treatment plants and also in surface waters. OBZ is an emerging contaminant due to its adverse impacts on marine/aquatic ecosystems. To investigate the removal and degradation capacity of phytotreatment for OBZ, the common wetland plant species Cyperus alternifolius L. was exposed to this compound at 5, 25 and 50 μM for 120 h, respectively. Continuous uptake by roots and accumulation in plant tissues was observed over the exposure time, and depletion of spiked OBZ from the aqueous medium exceeded 73.9 ± 9.1% after 120 h. Similar to its fate in mammalian cells, OBZ is activated in a phase I reaction resulting in the hydroxylated metabolite 2,4-dihydroxybenzophenone (DHB). Independently, two phase II metabolites were identified as oxybenzone-glucoside (OBZ-Glu) and oxybenzone-(6-O-malonyl)-glucoside (OBZ-Mal-Glu) by LC-MS/MS. Formation of these metabolites increased over the experimental period. To our knowledge this is the first time that DHB, OBZ-Glu and OBZ-Mal-Glu are shown to be formed in higher plant tissues. Furthermore, plant defense systems-antioxidative enzymes (SOD, CAT, APOX and POX) were found to be elevated to counteract stress caused by exposure to OBZ. This study presents the huge potential of aquatic plants to cope with benzophenone type UV filters in contaminated water bodies. Copyright © 2017 Elsevier Ltd. All rights reserved.

  13. Sensitive amperometric biosensor for phenolic compounds based on graphene-silk peptide/tyrosinase composite nanointerface.

    Science.gov (United States)

    Qu, Ying; Ma, Ming; Wang, Zhengguo; Zhan, Guoqing; Li, Buhai; Wang, Xian; Fang, Huaifang; Zhang, Huijuan; Li, Chunya

    2013-06-15

    New graphene-silk peptide (Gr-SP) nanosheets were prepared and successfully fabricated with tyrosinase (Tyr) as a novel biosensor for the determination of phenolic compounds. The Gr-SP nanosheets were fully characterized with transmission electron microscopy, x-ray diffraction, x-ray photoelectron spectroscopy, UV/Vis and FTIR spectra. The developed biosensors were also characterized with scanning electronic microscopy and electrochemical impedance spectroscopy. Using bisphenol A (BPA) as a model substrate in the sensing system, a number of key factors including the volume of Gr-SP-Tyr solution, the applied potential, pH values, temperature, and the Tyr/Gr-SP ratio that influence the analytical performance of the biosensor were investigated. The biosensor gave a linear response on the concentration ranges of 0.001-16.91 μM for catechol with the sensitivity of 7634 mA M(-1)cm(-2), 0.0015-21.12 μM for phenol with the sensitivity of 4082 mA M(-1)cm(-2), and 0.002-5.48 μM for BPA with the sensitivity of 2511 mA M(-1)cm(-2). The low detection limits were estimated to be 0.23, 0.35 and 0.72 nM (S/N=3) for catechol, phenol and BPA, respectively. The biosensors also exhibit good repeatability and long-term stability. The practical application of the biosensor was also demonstrated by the determination of BPA leaching from commercial plastic drinking bottles. Copyright © 2013 Elsevier B.V. All rights reserved.

  14. Heavy-fermion behaviour and superconductivity of UPt3-based compounds

    International Nuclear Information System (INIS)

    Sprang, M. van.

    1989-01-01

    This thesis presents an experimental study of the low-temperature properties of the heavy-fermion superconductor UPt 3 and some related compounds, by measuring new properties or extending the variation of external parameters. In ch. 1 detailed information on the crystallographic structure of UPt 3 is presented. In ch. 2 the theory of the single-impurity Kondo effect is described, including the predictions for the physical properties and the parameters involved with it. The theoretical implications are extended to the case where the amount of magnetic impurities is so large that one cannot speak anymore of single-impurity (non-interacting) systems. The interactions lead to a state with quite different properties and can eventually lead to a coherent state when the magnetic moment distribution has the lattice periodicity. This is believed to be the case for UPt 3 , since the magnetic moments are present in very unit cell. Ch. 3 offers basic information on the experiments: sample preparation, characterization and measuring techniques are discussed. Ch. 4 deals with the thermal properties. The results of specific heat and thermal expansion experiments on UPt 3 , U(Pt 1-x Pd x ) 3 and UPt 3 B x are presented. With the use of the results the Grueneisen analysis is applied. The consequences for the interpretation in terms of the Kondo model are discussed. Ch. 5 discusses the transport and magnetic properties of the normal state. Results for UPt 3 as well as for the alloyed systems are presented and are, if possible, compared with the results obtained in the Kondo model. Ch. 6 deals with the superconducting state. Resistivity experiments are used to obtain the superconducting transition temperature; the influence of added impurities is investigated. Pd atoms (replacing Pt) are used as impurity, but also boron and carbon are interstitially alloyed. (author). 136 refs.; 105 figs.; 15 tabs

  15. On the effect of Nb-based compounds on the microstructure of Al–12Si alloy

    Energy Technology Data Exchange (ETDEWEB)

    Bolzoni, L., E-mail: leandro.bolzoni@brunel.ac.uk; Nowak, M.; Hari Babu, N.

    2015-07-15

    Cast Al alloys are important structural materials for the lightweighting of cars and, consequently, reduction of greenhouse gases emission and pollution. The microstructure and properties of cast Al alloys could be further improved by means of grain refinement, practise which cannot efficiently be performed with common Al–Ti–B grain refiners used for wrought Al alloys. In this work we proposed the employment of Nb+B inoculation as an alternative for the refinement of the primary α-Al dendrites of cast Al–Si alloy by studying the grain refinement induced by the Nb+B inoculants as a function of key aspects such as cooling rate, fading behaviour and simulated recyclability tests. It is found that the grain size of the Nb+B inoculated material is noticeably less sensitive to the cooling rate. Nb+B inoculants are still present and promote the refinement of the Al–12Si alloy even after few hours of contact time, although some fading is detected. Furthermore, Nb+B inoculants are also still effective for enhancing heterogeneous nucleation after three remelting of the inoculated alloy. The fading behaviour and ability to retain grain refining potency after remelting are highly relevant to industrial scale applications. - Highlights: • The influence of Nb+B inoculation on Al–12SSi is assessed. • The grain size decreases along with the amount of Nb+B compounds. • Nb+B inoculation makes the grain size less sensitive from the cooling rate. • Grain refinement is obtained via heterogeneous nucleation.

  16. On the effect of Nb-based compounds on the microstructure of Al–12Si alloy

    International Nuclear Information System (INIS)

    Bolzoni, L.; Nowak, M.; Hari Babu, N.

    2015-01-01

    Cast Al alloys are important structural materials for the lightweighting of cars and, consequently, reduction of greenhouse gases emission and pollution. The microstructure and properties of cast Al alloys could be further improved by means of grain refinement, practise which cannot efficiently be performed with common Al–Ti–B grain refiners used for wrought Al alloys. In this work we proposed the employment of Nb+B inoculation as an alternative for the refinement of the primary α-Al dendrites of cast Al–Si alloy by studying the grain refinement induced by the Nb+B inoculants as a function of key aspects such as cooling rate, fading behaviour and simulated recyclability tests. It is found that the grain size of the Nb+B inoculated material is noticeably less sensitive to the cooling rate. Nb+B inoculants are still present and promote the refinement of the Al–12Si alloy even after few hours of contact time, although some fading is detected. Furthermore, Nb+B inoculants are also still effective for enhancing heterogeneous nucleation after three remelting of the inoculated alloy. The fading behaviour and ability to retain grain refining potency after remelting are highly relevant to industrial scale applications. - Highlights: • The influence of Nb+B inoculation on Al–12SSi is assessed. • The grain size decreases along with the amount of Nb+B compounds. • Nb+B inoculation makes the grain size less sensitive from the cooling rate. • Grain refinement is obtained via heterogeneous nucleation

  17. Identification of compounds with anti-proliferative activity against Trypanosoma brucei brucei strain 427 by a whole cell viability based HTS campaign.

    Directory of Open Access Journals (Sweden)

    Melissa L Sykes

    Full Text Available Human African Trypanosomiasis (HAT is caused by two trypanosome sub-species, Trypanosoma brucei rhodesiense and Trypanosoma brucei gambiense. Drugs available for the treatment of HAT have significant issues related to difficult administration regimes and limited efficacy across species and disease stages. Hence, there is considerable need to find new alternative and less toxic drugs. An approach to identify starting points for new drug candidates is high throughput screening (HTS of large compound library collections. We describe the application of an Alamar Blue based, 384-well HTS assay to screen a library of 87,296 compounds against the related trypanosome subspecies, Trypanosoma brucei brucei bloodstream form lister 427. Primary hits identified against T.b. brucei were retested and the IC(50 value compounds were estimated for T.b. brucei and a mammalian cell line HEK293, to determine a selectivity index for each compound. The screening campaign identified 205 compounds with greater than 10 times selectivity against T.b. brucei. Cluster analysis of these compounds, taking into account chemical and structural properties required for drug-like compounds, afforded a panel of eight compounds for further biological analysis. These compounds had IC(50 values ranging from 0.22 µM to 4 µM with associated selectivity indices ranging from 19 to greater than 345. Further testing against T.b. rhodesiense led to the selection of 6 compounds from 5 new chemical classes with activity against the causative species of HAT, which can be considered potential candidates for HAT early drug discovery. Structure activity relationship (SAR mining revealed components of those hit compound structures that may be important for biological activity. Four of these compounds have undergone further testing to 1 determine whether they are cidal or static in vitro at the minimum inhibitory concentration (MIC, and 2 estimate the time to kill.

  18. Reactivity-based industrial volatile organic compounds emission inventory and its implications for ozone control strategies in China

    Science.gov (United States)

    Liang, Xiaoming; Chen, Xiaofang; Zhang, Jiani; Shi, Tianli; Sun, Xibo; Fan, Liya; Wang, Liming; Ye, Daiqi

    2017-08-01

    Increasingly serious ozone (O3) pollution, along with decreasing NOx emission, is creating a big challenge in the control of volatile organic compounds (VOCs) in China. More efficient and effective measures are assuredly needed for controlling VOCs. In this study, a reactivity-based industrial VOCs emission inventory was established in China based on the concept of ozone formation potential (OFP). Key VOCs species, major VOCs sources, and dominant regions with high reactivity were identified. Our results show that the top 15 OFP-based species, including m/p-xylene, toluene, propene, o-xylene, and ethyl benzene, contribute 69% of the total OFP but only 30% of the total emission. The architectural decoration industry, oil refinery industry, storage and transport, and seven other sources constituted the top 10 OFP subsectors, together contributing a total of 85%. The provincial and spatial characteristics of OFP are generally consistent with those of mass-based inventory. The implications for O3 control strategies in China are discussed. We propose a reactivity-based national definition of VOCs and low-reactive substitution strategies, combined with evaluations of health risks. Priority should be given to the top 15 or more species with high reactivity through their major emission sources. Reactivity-based policies should be flexibly applied for O3 mitigation based on the sensitivity of O3 formation conditions.

  19. Rare earth-based quaternary Heusler compounds MCoVZ (M = Lu, Y; Z = Si, Ge with tunable band characteristics for potential spintronic applications

    Directory of Open Access Journals (Sweden)

    Xiaotian Wang

    2017-11-01

    Full Text Available Magnetic Heusler compounds (MHCs have recently attracted great attention since these types of material provide novel functionalities in spintronic and magneto-electronic devices. Among the MHCs, some compounds have been predicted to be spin-filter semiconductors [also called magnetic semiconductors (MSs], spin-gapless semiconductors (SGSs or half-metals (HMs. In this work, by means of first-principles calculations, it is demonstrated that rare earth-based equiatomic quaternary Heusler (EQH compounds with the formula MCoVZ (M = Lu, Y; Z = Si, Ge are new spin-filter semiconductors with total magnetic moments of 3 µB. Furthermore, under uniform strain, there are physical transitions from spin-filter semiconductor (MS → SGS → HM for EQH compounds with the formula LuCoVZ, and from HM → SGS → MS → SGS → HM for EQH compounds with the formula YCoVZ. Remarkably, for YCoVZ EQH compounds there are not only diverse physical transitions, but also different types of spin-gapless feature that can be observed with changing lattice constants. The structural stability of these four EQH compounds is also examined from the points of view of formation energy, cohesive energy and mechanical behaviour. This work is likely to inspire consideration of rare earth-based EQH compounds for application in future spintronic and magneto-electronic devices.

  20. Production and characterization of compounds based on MgB4O7 for application in dosimetry

    International Nuclear Information System (INIS)

    Souza, Luiza Freire de

    2016-01-01

    Many materials with luminescent properties are used for ionizing radiation dosimetry through the thermoluminescence (TL) and optically stimulated luminescence (OSL) techniques. Detectors based on lithium fluoride (LiF), calcium sulphate (CaSO 4 ) and aluminum oxide (Al 2 O 3 ), doped or codoped with various elements, are the TL or OSL commercial dosimeters most widely used currently. However, several researches are focused to the development of new TL /OSL materials in intention to enhance the dosimetric properties, in view that no TL/OSL dosimeter has all the ideal characteristics for monitoring the radiation. In this context, magnesium tetraborate (MgB 4 O 7 ), which has been presented in the literature as a material for dosimetry TL, was investigated in this work. As there are no reports on the structural characterization of this material or regarding to its applicability on OSL dosimetry, the proposal of the present work was to develop compounds based on MgB 4 O 7 , with different doping, by solid state synthesis. It was made the structural, optical, TL and OSL characterization of the compound to verify it feasibility for application on radiation dosimetry. Initially, it was determined the calcination temperature and time for MgB 4 O 7 formation, with the use of thermal analyses and x ray diffraction. The ideal calcination was found at 900 °C for 7 hours. It were produced , in powder form, the compounds: MgB 4 O 7 , MgB 4 O 7 :Dy, MgB 4 O 7 :Dy,Li, MgB 4 O 7 :Ce, MgB 4 O 7 :Ce,Li, MgB 4 O 7 :Nd and MgB 4 O 7 :Nd,Li. For TL and OSL analyses it were produced pellets sintering at 950 °C for 2 hours. The radioluminescence (RL) analyses of MgB 4 O 7 :Dy and MgB 4 O 7 :Dy,Li shows wavelength emissions at 490, 590, 670 and 760 nm. For MgB 4 O 7 :Ce and MgB 4 O 7 :Ce,Li RL was observed wide emission band in the ultraviolet region. For the MgB 4 O 7 :Nd and MgB 4 O 7 :Nd,Li RL were not observed emission from the ultraviolet to infrared. With the results obtained from

  1. Smart Dressings Based on Nanostructured Fibers Containing Natural Origin Antimicrobial, Anti-Inflammatory, and Regenerative Compounds

    Directory of Open Access Journals (Sweden)

    Vanesa Andreu

    2015-08-01

    Full Text Available A fast and effective wound healing process would substantially decrease medical costs, wound care supplies, and hospitalization significantly improving the patients’ quality of life. The search for effective therapeutic approaches seems to be imperative in order to avoid the aggravation of chronic wounds. In spite of all the efforts that have been made during the recent years towards the development of artificial wound dressings, none of the currently available options combine all the requirements necessary for quick and optimal cutaneous regeneration. Therefore, technological advances in the area of temporary and permanent smart dressings for wound care are required. The development of nanoscience and nanotechnology can improve the materials and designs used in topical wound care in order to efficiently release antimicrobial, anti-inflammatory and regenerative compounds speeding up the endogenous healing process. Nanostructured dressings can overcome the limitations of the current coverings and, separately, natural origin components can also overcome the drawbacks of current antibiotics and antiseptics (mainly cytotoxicity, antibiotic resistance, and allergies. The combination of natural origin components with demonstrated antibiotic, regenerative, or anti-inflammatory properties together with nanostructured materials is a promising approach to fulfil all the requirements needed for the next generation of bioactive wound dressings. Microbially compromised wounds have been treated with different essential oils, honey, cationic peptides, aloe vera, plant extracts, and other natural origin occurring antimicrobial, anti-inflammatory, and regenerative components but the available evidence is limited and insufficient to be able to draw reliable conclusions and to extrapolate those findings to the clinical practice. The evidence and some promising preliminary results indicate that future comparative studies are justified but instead of talking about

  2. Ferromagnetic quantum criticality in the uranium-based ternary compounds URhSi, URhAl, and UCoAl

    International Nuclear Information System (INIS)

    Combier, Tristan

    2014-01-01

    In this thesis we explore the ferromagnetic quantum criticality in three uranium-based ternary compounds, by means of thermodynamical and transport measurements on single crystal samples, at low temperature and high pressure. URhSi and URhAl are itinerant ferromagnets, while UCoAl is a paramagnet being close to a ferromagnetic instability. All of them have Ising-type magnetic ordering. In the orthorhombic compound URhSi, we show that the Curie temperature decreases upon applying a magnetic field perpendicular to the easy magnetization axis, and a quantum phase transition is expected around 40 T. In the hexagonal system URhAl, we establish the pressure-temperature phase diagram for the first time, indicating a quantum phase transition around 5 GPa. In the isostructural compound UCoAl, we investigate the metamagnetic transition with measurements of magnetization, Hall effect, resistivity and X-ray magnetic circular dichroism. Some intriguing magnetic relaxation phenomena are observed, with step-like features. Hall effect and resistivity have been measured at dilution temperatures, under hydrostatic pressure up to 2.2 GPa and magnetic field up to 16 T. The metamagnetic transition terminates under pressure and magnetic field at a quantum critical endpoint. In this region, a strong effective mass enhancement occurs, and an intriguing difference between up and down field sweeps appears in transverse resistivity. This may be the signature of a new phase, supposedly linked to the relaxation phenomena observed in magnetic measurements, arising from frustration on the quasi-Kagome lattice of uranium atoms in this crystal structure. (author) [fr

  3. Optical chemical sensors for atmospheric pollutants based on nano porous materials: application to the formaldehyde and the other carbonyl compounds

    International Nuclear Information System (INIS)

    Paolacci, H.

    2006-12-01

    Formaldehyde, a well-identified indoor pollutant, was recently classified as carcinogenic. New regulations for the air quality are expected and therefore there is a need for low-cost sensors, sensitive and selective with a fast response time for the detection of formaldehyde at ppb level. In the present work, we had developed a chemical sensor based on nano-porous matrices doped with Fluoral-P and optical methods of detection. The nano-porous matrices, elaborated via the Sol-Gel process, display nano-pores whose cavity is tailored for the trapping of the targeted pollutant. They provide a first selectivity with the discrimination of the pollutants by their size. A second selectivity is obtained with a molecular probe, Fluoral-P, which reacts specifically with formaldehyde leading to the 3,5- di-acetyl-1,4-dihydro-lutidine (DDL). The kinetics of formation of DDL was studied as function of many parameters such as the concentration of Fluoral-P in the matrix, the pollutant content in gas mixture, the flow rate, the relative humidity of the gas mixtures and interference with other carbonylated compounds. The present chemical sensor can detect, via absorbance measurements, 2 ppb of formaldehyde within 30 min over a O to 60% relative humidity range. Moreover, to detect the total carbonylated compounds, we also explored the potentiality of a chemical sensor using, as a probe molecule, the 2'4-dinitro-phenyl-hydrazine which forms with these compounds the corresponding hydrazones derivatives. A patent was deposited for these two sensors. We have also developed a semi-miniaturized prototype for demonstration, using a flow cell, a miniaturized spectrophotometer, a light source and a lap-top. (author)

  4. Mo-based compounds for SiC-SiC joints

    Energy Technology Data Exchange (ETDEWEB)

    Magnani, G.; Beaulardi, L.; Mingazzini, C. [ENEA-Faenza (Italy). New Material Div.; Marmo, E. [Fabbricazioni Nucleari S.p.A., Bosco Mavengo (Italy)

    2002-07-01

    New method to joint silicon carbide-based material was developed. It was based on mixture composed mainly by molybdenum silicides. This mixture was tested as brazing mixture with several types of silicon carbide-based material. Microstructural examination of the joint showed that brazing mixture reacted with substrate to form silicon carbide on the surface, while two different molybdenum silicides were identified inside the joint (MoSi{sub 2} and Mo{sub 4.8}Si{sub 3}C{sub 0.6}). Preliminary oxidation tests performed by means of TGA showed high oxidation resistance of this joint over 1000 C making it very promising for high temperature application like ceramic heat exchanger. (orig.)

  5. Clinical studies with oral lipid based formulations of poorly soluble compounds

    DEFF Research Database (Denmark)

    Fatouros, Dimitrios; Karpf, Ditte M; Nielsen, Flemming S

    2007-01-01

    . Several drug products intended for oral administration have been marketed utilizing lipid and surfactant based formulations. Sandimmune((R)) and Sandimmune Neoral((R)) (cyclosporin A, Novartis), Norvir((R)) (ritonavir), and Fortovase((R)) (saquinavir) have been formulated in self-emulsifying drug delivery...... systems (SEDDS). This review summarizes published pharmacokinetic studies of orally administered lipid based formulations of poorly aqueous soluble drugs in human subjects. Special attention has been paid to the physicochemical characteristics of the formulations, when available and the impact...

  6. Study of the parameters of nanoscale layers in nanoheterostructures based on II–VI semiconductor compounds

    Energy Technology Data Exchange (ETDEWEB)

    Karavaev, M. B., E-mail: estonianchameleon@gmail.com; Kirilenko, D. A.; Ivanova, E. V.; Popova, T. B.; Sitnikova, A. A.; Sedova, I. V.; Zamoryanskaya, M. V. [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation)

    2017-01-15

    Wide-gap ZnSe-based nanoheterostructures grown by molecular-beam epitaxy are studied by local cathodoluminescence and X-ray microanalysis. It is shown that the used methods allow nondestructive determination of the depth, elemental composition, and geometrical parameters of the nanoscale ZnCdSe layer. The accuracy of the results is verified by transmission electron microscopy. The research techniques are based on the possibility of varying the primary electron-beam energy, which results in changes in the regions of characteristic X-ray and cathodoluminescence generation.

  7. NR based curred latex material reclaimed with 2,2'-dibenzamidodiphenyldisulphide in truck tyre tread compound

    NARCIS (Netherlands)

    Rajan, V.V.; Dierkes, Wilma K.; Joseph, R.; Noordermeer, Jacobus W.M.

    2006-01-01

    It is observed that reclamation of natural rubber latex based rubber using 2,2'-dibenzamidodiphenyldisulphide as reclaiming agent is an optional methodology for recycling of waste latex rubber (WLR). For progressive replacement of virgin natural rubber by the reclaim, two alternatives curing system

  8. Targeting Aquaporin Function : Potent Inhibition of Aquaglyceroporin-3 by a Gold-Based Compound

    NARCIS (Netherlands)

    Martins, Ana Paula; Marrone, Alessandro; Ciancetta, Antonella; Galan Cobo, Ana; Echevarria, Miriam; Moura, Teresa F.; Re, Nazzareno; Casini, Angela; Soveral, Graca

    2012-01-01

    Aquaporins (AQPs) are membrane channels that conduct water and small solutes such as glycerol and are involved in many physiological functions. Aquaporin-based modulator drugs are predicted to be of broad potential utility in the treatment of several diseases. Until today few AQP inhibitors have

  9. Applicability of generic assays based on liquid chromatography–electrospray mass spectrometry to study in vitro metabolism of 55 structurally diverse compounds

    Directory of Open Access Journals (Sweden)

    Timo Rousu

    2010-08-01

    Full Text Available Liquid chromatography-mass spectrometry (LC/MS with generic gradient elution for a large number of chemically different compounds is a common approach in drug development, used to acquire a large amount of data in a short time frame for drug candidates. The analysis with non-optimised parameters however may lead to a poor method performance for many compounds, and contains a risk of losing important information. Here, generic electrospray-time-of-flight (ESI-TOF MS methods in various pH conditions were tested for 55 chemically diverse compounds (10 acids, 25 bases, 17 neutrals and 3 amphoterics, aiming to find best analytical conditions for each compound, for studies of in vitro metabolic properties in liver preparations. The effect of eluent pH and elution gradient strength on chromatographic performance and electrospray MS ionisation efficiency were examined for each compound. The data are evaluated how well the best generic approach could cover the analysis of test compounds and how many compounds would still need completely different analytical conditions after that. Aqueous mobile phase consisting of 0.05% acetic acid and 5 mM ammonium acetate (pH 4.4 showed the best general suitability for the analyses, showing adequate performance for metabolite profiling for 41 out of 55 compounds either in positive or negative ion mode. In positive ion mode, the main limitation of performance in various pH conditions was generally not the lack of ionisation, but rather the poor chromatographic performance (inadequate retention or poor peak shape, suggesting that more emphasis should be put in finding conditions providing best chromatographic performance, rather than highest ionisation properties. However, a single generic approach for a large number of different compounds is not likely to produce good results for all compounds. Preferably, at least two or three different conditions are needed for the coverage of a larger number of structurally diverse

  10. FRET-based biosensors for the detection and quantification of AI-2 class of quorum sensing compounds.

    Science.gov (United States)

    Rajamani, Sathish; Sayre, Richard

    2011-01-01

    Intercellular small molecular weight signaling molecules modulate a variety of biological functions in bacteria. One of the more complex behaviors mediated by intercellular signaling molecules is the suite of activities regulated by quorum sensing molecules. These molecules mediate a variety of population-dependent responses, including the expression of genes that regulate bioluminescence, type III secretion, siderophore production, colony morphology, biofilm formation, and metalloprotease production. Given their central role in regulating these responses, the detection and quantification of QS molecules has important practical implications. Until recently, the detection of QS molecules from Gram-negative bacteria has relied primarily on bacterial reporter systems. These bioassays though immensely useful are subject to interference by compounds that affect bacterial growth and metabolism. In addition, the reporter response is highly dependent on culture age and cell population density. To overcome such limitations, we developed an in vitro protein-based assay system for the rapid detection and quantification of the furanosyl borate diester (BAI-2) subclass of autoinducer-2 (AI-2) QS molecules. The biosensor is based on the interaction of BAI-2 with the Vibrio harveyi QS receptor LuxP. Conformation changes associated with BAI-2 binding to the LuxP receptor change the orientation of cyan and yellow variants of GFP (CFP and YFP) fused the N- and C-termini, respectively, of the LuxP receptor. LuxP-BAI2 binding induces changes in fluorescence resonance energy transfer (FRET) between CFP and YFP, whose magnitude of change is ligand concentration dependent. A set of ligand-insensitive LuxP-mutant FRET protein sensor was also developed for use as control biosensors. The FRET-based BAI-2 biosensor responds selectively to both synthetic and biologically derived BAI-2compounds. This report describes the use of the LuxP-FRET biosensor for the detection and quantification of

  11. Nanoengineered Carbon-Based Materials For Reactive Adsorption of Toxic Industrial Compounds

    Science.gov (United States)

    2015-01-13

    ABSTRACT 2. REPORT TYPE 17. LIMITATION OF ABSTRACT 15. NUMBER OF PAGES 5d. PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER 5c. PROGRAM ELEMENT...07 2013): 0. doi: 10.1016/j.carbon.2013.06.081 Camille Petit, Karifala Kante , Teresa J. Bandosz. The role of sulfur-containing groups in ammonia... Kante , Cesar Nieto-Delgado, J. Rene Rangel-Mendez, Teresa J. Bandosz. Spent coffee-based activated carbon: Specific surface features and their

  12. How to benchmark methods for structure-based virtual screening of large compound libraries.

    Science.gov (United States)

    Christofferson, Andrew J; Huang, Niu

    2012-01-01

    Structure-based virtual screening is a useful computational technique for ligand discovery. To systematically evaluate different docking approaches, it is important to have a consistent benchmarking protocol that is both relevant and unbiased. Here, we describe the designing of a benchmarking data set for docking screen assessment, a standard docking screening process, and the analysis and presentation of the enrichment of annotated ligands among a background decoy database.

  13. New 3,4-diaminobenzoic acid Schiff base compounds and their complexes: synthesis, characterization and thermodynamics.

    Science.gov (United States)

    Mohammadi, Khosro; Niad, Mahmood; Jafari, Tahereh

    2014-03-25

    Some new tetradentate Schiff base ligands (H3L) were prepared via condensation of 3,4-diaminobenzoic acid with 2-hydroxybenzaldehyde derivatives, such as 3,4-bis((E)-2,4-dihydroxybenzylideneamino)benzoic acid (H3L(1)), 3,4-bis((E)-2-hydroxy-3-methoxybenzylideneamino)benzoic acid (H3L(2)) and 3,4-bis((E)-5-bromo-2-hydroxybenzylideneamino)benzoic acid (H3L(4)). Additionally, a tetradentate Schiff base ligand 3,4-bis((E)-2-hydroxybenzylideneamino)benzoic acid (H3L(3)) and its complexes were synthesized. Their metal complexes of Co(II), Ni(II), Cu(II) and Zn(II) were prepared in good yields from the reaction of the ligands with the corresponding metal acetate. They were characterized based on IR, (1)H NMR, Mass spectroscopy and UV-Vis spectroscopy. Also, the formation constants of the complexes were measured by UV-Vis spectroscopic titration at constant ionic strength 0.1M (NaClO4), at 25 °C in dimethylformamide (DMF) as a solvent. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

  14. New radioactively labelled amines, procedure of preparation of the new compounds as well as the diagnostic preparations based on these new compounds

    Energy Technology Data Exchange (ETDEWEB)

    1979-02-07

    This patent describes the composition and preparation of new radioactively labelled amine conpounds for use as radiopharmaceuticals, particularly for the detection and/or localization of thrombi in the body. They are not alien to the body, are used to trace the fibrin network, and lead to favourable ratios between the presence of radioactivity in the blood clot and that in the rest of the body. These new compounds have the general formula Y - (CH/sub 2/)/sub 2/-X-(CH/sub 2/)/sub 2/ - NH/sub 2/ in which X is an oxygen or sulfur atom or a methylene, ethylene or trimethylene group and Y is an organic molecule labelled with radioactive iodine, or in which X is a radioactively labelled selenium or tellurium atom and Y is an organic molecule.

  15. A Mobile-Based High Sensitivity On-Field Organophosphorus Compounds Detecting System for IoT-Based Food Safety Tracking

    Directory of Open Access Journals (Sweden)

    Han Jin

    2017-01-01

    Full Text Available A mobile-based high sensitivity absorptiometer is presented to detect organophosphorus (OP compounds for Internet-of-Things based food safety tracking. This instrument consists of a customized sensor front-end chip, LED-based light source, low power wireless link, and coin battery, along with a sample holder packaged in a recycled format. The sensor front-end integrates optical sensor, capacitive transimpedance amplifier, and a folded-reference pulse width modulator in a single chip fabricated in a 0.18 μm 1-poly 5-metal CMOS process and has input optical power dynamic range of 71 dB, sensitivity of 3.6 nW/cm2 (0.77 pA, and power consumption of 14.5 μW. Enabled by this high sensitivity sensor front-end chip, the proposed absorptiometer has a small size of 96 cm3, with features including on-field detection and wireless communication with a mobile. OP compound detection experiments of the handheld system demonstrate a limit of detection (LOD of 0.4 μmol/L, comparable to that of a commercial spectrophotometer. Meanwhile, an android-based application (APP is presented which makes the absorptiometer access to the Internet-of-Things (IoT.

  16. Machine learning-based prediction of adverse drug effects: An example of seizure-inducing compounds

    Directory of Open Access Journals (Sweden)

    Mengxuan Gao

    2017-02-01

    Full Text Available Various biological factors have been implicated in convulsive seizures, involving side effects of drugs. For the preclinical safety assessment of drug development, it is difficult to predict seizure-inducing side effects. Here, we introduced a machine learning-based in vitro system designed to detect seizure-inducing side effects. We recorded local field potentials from the CA1 alveus in acute mouse neocortico-hippocampal slices, while 14 drugs were bath-perfused at 5 different concentrations each. For each experimental condition, we collected seizure-like neuronal activity and merged their waveforms as one graphic image, which was further converted into a feature vector using Caffe, an open framework for deep learning. In the space of the first two principal components, the support vector machine completely separated the vectors (i.e., doses of individual drugs that induced seizure-like events and identified diphenhydramine, enoxacin, strychnine and theophylline as “seizure-inducing” drugs, which indeed were reported to induce seizures in clinical situations. Thus, this artificial intelligence-based classification may provide a new platform to detect the seizure-inducing side effects of preclinical drugs.

  17. Hydrogen iodide-based dry etching of GaAs, InP, and related compounds

    International Nuclear Information System (INIS)

    Pearton, S.J.; Chakrabarti, U.K.; Hobson, W.S.; Abernathy, C.R.; Katz, A.; Ren, F.; Fullowan, T.R.; Perley, A.P.

    1992-01-01

    In this paper HI/H 2 /Ar discharges are shown to be universal etchants for III-V semiconductors, giving rise to highly anisotropic features with smooth surface morphologies. At low dc Self bias (-V) and low pressure (1 mTorr), etch rates for all III-V materials of >2000 Angstrom · min -1 are possible for high HI percentages in the discharges, whereas rates greater than 1 μm · min -1 are obtained at higher pressures and dc biases. These etch rates are approximately an order of magnitude faster than for CH 4 /H 2 Ar mixtures under the same conditions and there is no polymer deposition on the mask or within the reactor chamber with HI/H 2 /Ar. Auger electron spectroscopy reveals residue-free, stoichiometric surfaces after dry etching in this mixture. As a result, photoluminescent intensities from dry etched samples remain high with little apparent damage introduction. Changes in the near-surface carrier concentration due to hydrogen passivation effects are also negligible with HI-based mixtures in comparison to CH 4 -based dry etching

  18. Ion-exchange synthesis of compounds based on low-water niobium hydroxide

    International Nuclear Information System (INIS)

    Ivanova, N.E.; Sakharov, V.E.; Korovin, S.S.

    1977-01-01

    Ordinary physico-chemical methods have been used for studying the possibilities of the ion-exchange synthesis of niobates of alkaline and alkaline-earth elements based on low-water niobium hydroxide small at relatively low temperatures. It has been established that cation-exchange properties of low-water niobium hydroxide are revealed in a wide range of pH (from 8.95 to 12.4 for alkaline-earth elements and from 6.7 to 12.0 for alkaline elements). Physico-chemical study of solid phases points that there is a monophase with low-water niobium hydroxide. The rate of crystallization ageing of amorphous phases based on low-water niobium hydroxide is rather small for the samples with a M:Nb ratio less than 1.0 whereas mixed hydroxides with M:Nb ratio more than 1.0 reveal on X-ray diffraction patterns diffusion reflections after keeping in mother liquor for 5 hours-1 day

  19. Antiphase Fermi-surface modulations accompanying displacement excitation in a parent compound of iron-based superconductors

    Science.gov (United States)

    Okazaki, Kozo; Suzuki, Hakuto; Suzuki, Takeshi; Yamamoto, Takashi; Someya, Takashi; Ogawa, Yu; Okada, Masaru; Fujisawa, Masami; Kanai, Teruto; Ishii, Nobuhisa; Itatani, Jiro; Nakajima, Masamichi; Eisaki, Hiroshi; Fujimori, Atsushi; Shin, Shik

    2018-03-01

    We investigate the transient electronic structure of BaFe2As2 , a parent compound of iron-based superconductors, by time- and angle-resolved photoemission spectroscopy. In order to probe the entire Brillouin zone, we utilize extreme ultraviolet photons and observe photoemission intensity oscillation with the frequency of the A1 g phonon which is antiphase between the zone-centered hole Fermi surfaces (FSs) and zone-cornered electron FSs. We attribute the antiphase behavior to the warping in one of the zone-centered hole FSs accompanying the displacement of the pnictogen height and find that this displacement is the same direction as that induced by substitution of P for As, where superconductivity is induced by a structural modification without carrier doping in this system.

  20. Investigation of spin-gapless semiconductivity and half-metallicity in Ti2MnAl-based compounds

    International Nuclear Information System (INIS)

    Lukashev, P.; Staten, B.; Hurley, N.; Kharel, P.; Gilbert, S.; Fuglsby, R.; Huh, Y.; Valloppilly, S.; Zhang, W.; Skomski, R.; Sellmyer, D. J.; Yang, K.

    2016-01-01

    The increasing interest in spin-based electronics has led to a vigorous search for new materials that can provide a high degree of spin polarization in electron transport. An ideal candidate would act as an insulator for one spin channel and a conductor or semiconductor for the opposite spin channel, corresponding to the respective cases of half-metallicity and spin-gapless semiconductivity. Our first-principle electronic-structure calculations indicate that the metallic Heusler compound Ti 2 MnAl becomes half-metallic and spin-gapless semiconducting if half of the Al atoms are replaced by Sn and In, respectively. These electronic structures are associated with structural transitions from the regular cubic Heusler structure to the inverted cubic Heusler structure.

  1. Roentgenographic and derivatographic investigation of gallium and indium complexes with azo compounds on the base of pyrogallol

    International Nuclear Information System (INIS)

    Gambarov, D.G.; Rzaev, R.Z.; Musaev, F.N.; Musaeva, A.N.; Chyragov, F.M.

    1985-01-01

    Seven complexes of gallium and indium with N-donor ligands obtained on the base of pyrogallol are synthesized. Their chemical composition is established. Nitrogen-containing ligands and their complexes are investigated by the methods of roentgenographic and thermogravimetric analyses. It is shown that gallium and indium complexes are amorphous compounds. An assumption is made on the thermolysis character that complexes have a similar structure: structural complex nucleus constitutes a six-term chelate ring. Para-substitutors in the ligand do not participate in complexing, possibly they participate in H-bonds formation. It is established by spectrophotometric methods that in solutions stoichiometric ratio metal: ligand is the same as in the solid phase

  2. Roentgenographic and derivatographic investigation of gallium and indium complexes with azo compounds on the base of pyrogallol

    Energy Technology Data Exchange (ETDEWEB)

    Gambarov, D G; Rzaev, R Z; Musaev, F N; Musaeva, A N; Chyragov, F M

    1985-01-01

    Seven complexes of gallium and indium with N-donor ligands obtained on the base of pyrogallol are synthesized. Their chemical composition is established. Nitrogen-containing ligands and their complexes are investigated by the methods of roentgenographic and thermogravimetric analyses. It is shown that gallium and indium complexes are amorphous compounds. An assumption is made on the thermolysis character that complexes have a similar structure: structural complex nucleus constitutes a six-term chelate ring. Para-substitutors in the ligand do not participate in complexing, possibly they participate in H-bonds formation. It is established by spectrophotometric methods that in solutions stoichiometric ratio metal: ligand is the same as in the solid phase.

  3. Functionalized antibiofilm thin coatings based on PLA–PVA microspheres loaded with usnic acid natural compounds fabricated by MAPLE

    Energy Technology Data Exchange (ETDEWEB)

    Grumezescu, Valentina [National Institute for Lasers, Plasma and Radiation Physics, Lasers Department, PO Box MG-36, Bucharest-Magurele, Bucharest (Romania); University Politehnica of Bucharest, Faculty of Applied Chemistry and Materials Science, Department of Science and Engineering of Oxidic Materials and Nanomaterials, Polizu Street no 1-7, 011061 Bucharest (Romania); Socol, Gabriel [National Institute for Lasers, Plasma and Radiation Physics, Lasers Department, PO Box MG-36, Bucharest-Magurele, Bucharest (Romania); Grumezescu, Alexandru Mihai, E-mail: grumezescu@yahoo.com [University Politehnica of Bucharest, Faculty of Applied Chemistry and Materials Science, Department of Science and Engineering of Oxidic Materials and Nanomaterials, Polizu Street no 1-7, 011061 Bucharest (Romania); Holban, Alina Maria [Faculty of Biology, University of Bucharest, Microbiology Immunology Department, Aleea Portocalelor 1-3, Sector 5, 77206 Bucharest (Romania); Ficai, Anton [University Politehnica of Bucharest, Faculty of Applied Chemistry and Materials Science, Department of Science and Engineering of Oxidic Materials and Nanomaterials, Polizu Street no 1-7, 011061 Bucharest (Romania); Truşcǎ, Roxana [S.C. Metav-CD S.A., 31Rosetti Str., 020015 Bucharest (Romania); Bleotu, Coralia [Stefan S Nicolau Institute of Virology, Bucharest (Romania); Balaure, Paul Cǎtǎlin [Department of Organic Chemistry, Faculty of Applied Chemistry and Materials Science, Politehnica Universitiy of Bucharest, Polizu Street no 1-7, 011061 Bucharest (Romania); Cristescu, Rodica [National Institute for Lasers, Plasma and Radiation Physics, Lasers Department, PO Box MG-36, Bucharest-Magurele, Bucharest (Romania); Chifiriuc, Mariana Carmen [Faculty of Biology, University of Bucharest, Microbiology Immunology Department, Aleea Portocalelor 1-3, Sector 5, 77206 Bucharest (Romania)

    2014-05-01

    We report the fabrication of thin coatings of PLA–PVA microspheres loaded with usnic acid by matrix assisted pulsed laser evaporation (MAPLE) onto Ti substrate. The obtained coatings have been physico-chemically characterized by scanning electron microscopy (SEM) and infrared microscopy (IRM). In vitro biological assays have been performed in order to evaluate the influence of fabricated microsphere thin coatings on the Staphylococcus aureus biofilm development as well as their biocompatibility. SEM micrographs have revealed a uniform morphology of thin coatings, while IRM investigations have proved both the homogeneity and functional groups integrity of prepared thin coatings. The obtained microsphere-based thin coatings have proved to be efficient vehicles for usnic acid natural compound with antibiofilm activity, as demonstrated by the inhibitory activity on S. aureus mature biofilm development, opening new perspectives for the prevention and therapy associated to biofilm related infections.

  4. Composite materials based on high-modulus compounds for additive technology

    Science.gov (United States)

    Grigoriev, M.; Kotelnikov, N.; Buyakova, S.; Kulkov, S.

    2016-07-01

    The effect of adding nanocrystalline ZrO2 and submicron TiC to ultrafine Al2O3 on mechanical properties and the microstructure of the composites developed by hot pressing was investigated. It was shown that by means of hot pressing in argon atmosphere at the sintering temperature of 1500 °C one can obtain the composites of Al2O3-ZrO2-TiC with a fine structure and minimal porosity. It was shown that in the material a multi-scale hierarchical structure is formed, which possesses high physical and mechanical properties: the hardness and fracture toughness was 22 GPa and 5.2 MPa*m1/2, respectively. It has been shown that mechanical properties of the composite are better than those of commercial composites based on aluminum oxide (Al2O3, ZTA, Al2O3-TiC) and are comparable to those of silicon nitride.

  5. Evaluation of a compound distribution based on weather pattern subsampling for extreme rainfall in Norway

    Directory of Open Access Journals (Sweden)

    J. Blanchet

    2015-12-01

    SCHADEX method for extreme flood estimation. Regional scores of evaluation are used in a split sample framework to compare the MEWP distribution with more general heavy-tailed distributions, in this case the Multi Generalized Pareto Weather Pattern (MGPWP distribution. The analysis shows the clear benefit obtained from seasonal and weather pattern-based subsampling for extreme value estimation. The MEWP distribution is found to have an overall better performance as compared with the MGPWP, which tends to overfit the data and lacks robustness. Finally, we take advantage of the split sample framework to present evidence for an increase in extreme rainfall in the southwestern part of Norway during the period 1979–2009, relative to 1948–1978.

  6. Diagnostics of oral lichen planus based on analysis of volatile organic compounds in saliva

    Science.gov (United States)

    Kistenev, Yury; Borisov, Alexey; Shapovalov, Alexander; Baydik, Olga; Titarenko, Maria

    2017-03-01

    The ability of diagnostics of oral lichen planus (OLP) based on spectral analysis of saliva using the THz spectroscopy is presented. The study included 8 patients with clinically proven OLP. The comparison group consisted of 8 healthy volunteers. Absorption spectra of the saliva was measured using time-domain spectrometer T-spec (EXPLA) in the range 0.2-3THz and have been considered as the feature vectors of the state. The spatial distribution of the objects under study in the feature space was analyzed using principle component analysis. The groups under study were shown to separate in full. Thus, the saliva analysis by the THz spectroscopy technique can be potentially used as a method of noninvasive diagnostics of the OLP.

  7. Acid/base bifunctional carbonaceous nanomaterial with large surface area: Preparation, characterization, and adsorption properties for cationic and anionic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Li, Kai; Ma, Chun–Fang; Ling, Yuan; Li, Meng [Department of Chemistry, Faculty of Material Science and Chemistry, China University of Geosciences, Wuhan 430074 (China); Gao, Qiang, E-mail: gaoqiang@cug.edu.cn [Department of Chemistry, Faculty of Material Science and Chemistry, China University of Geosciences, Wuhan 430074 (China); Engineering Research Center of Nano-Geo Materials of Ministry of Education, China University of Geosciences, Wuhan 430074 (China); Luo, Wen–Jun, E-mail: heartnohome@yahoo.com.cn [Department of Chemistry, Faculty of Material Science and Chemistry, China University of Geosciences, Wuhan 430074 (China)

    2015-07-15

    Nanostructured carbonaceous materials are extremely important in the nano field, yet developing simple, mild, and “green” methods that can make such materials possess large surface area and rich functional groups on their surfaces still remains a considerable challenge. Herein, a one-pot and environment-friendly method, i.e., thermal treatment (180 °C; 18 h) of water mixed with glucose and chitosan (CTS), has been proposed. The resultant carbonaceous nanomaterials were characterized by field emitting scanning electron microscope, N{sub 2} adsorption/desorption, Fourier transform infrared spectroscope, X-ray photoelectron spectroscopy, and zeta-potential analysis. It was found that, in contrast to the conventional hydrothermally carbonized product from pure glucose, with low surface area (9.3 m{sup 2} g{sup −1}) and pore volume (0.016 cm{sup 3} g{sup −1}), the CTS-added carbonaceous products showed satisfactory textural parameters (surface area and pore volume up to 254 m{sup 2} g{sup −1} and 0.701 cm{sup 3} g{sup −1}, respectively). Moreover, it was also interestingly found that these CTS-added carbonaceous products possessed both acidic (–COOH) and basic (–NH{sub 2}) groups on their surfaces. Taking the advantages of large surface area and –COOH/–NH{sub 2} bifunctional surface, the carbonaceous nanomaterials exhibited excellent performance for adsorptions of cationic compound (i.e., methylene blue) at pH 10 and anionic compound (i.e., acid red 18) at pH 2, respectively. This work not only provides a simple and green route to prepare acid/base bifunctional carbonaceous nanomaterials with large surface area but also well demonstrates their potential for application in adsorption. - Highlights: • A simple and green method was proposed to prepare carbon nanomaterials. • The carbon product showed acid/base bifunctional surface with large surface area. • The carbon material could efficiently adsorb both cationic and anionic compounds.

  8. Removal of selected emerging PPCP compounds using greater duckweed (Spirodela polyrhiza) based lab-scale free water constructed wetland.

    Science.gov (United States)

    Li, Jianan; Zhou, Qizhi; Campos, Luiza C

    2017-12-01

    Greater duckweed (Spirodela polyrhiza) based lab-scale free water constructed wetland (CW) was employed for removing four emerging pharmaceuticals and personal care products (PPCPs) (i.e. DEET, paracetamol, caffeine and triclosan). Orthogonal design was used to test the effect of light intensity, aeration, E.coli abundance and plant biomass on the target compounds. Synthetic wastewater contaminated with the target compounds at concentration of 25 μg/L was prepared, and both batch and continuous flow experiments were conducted. Up to 100% removals were achieved for paracetamol (PAR), caffeine (CAF) and tricolsan (TCS) while the highest removal for DEET was 32.2% in batch tests. Based on orthogonal Duncan analysis, high light intensity (240 μmolmm -2 s -1 ), full aeration, high plant biomass (1.00 kg/m 2 ) and high E.coli abundance (1.0 × 10 6  CFU/100 mL) favoured elimination of the PPCPs. Batch verification test achieved removals of 17.1%, 98.8%, 96.4% and 95.4% for DEET, PAR, CAF and TCS respectively. Continuous flow tests with CW only and CW followed by stabilization tank (CW-ST) were carried out. Final removals of the PPCP contaminants were 32.6%, 97.7%, 98.0% and 100% for DEET, PAR, CAF and TCS, respectively, by CW system alone, while 43.3%, 97.5%, 98.2% and 100%, respectively, were achieved by CW-ST system. By adding the ST tank, PPCP concentrations decreased significantly faster (p < 0.05) compared with continuous flow CW alone. In addition, after removing aerators during continuous flow CW experiments, the treatment systems presented good stability for the PPCP removals. CW-ST showed better chemical oxygen demand (COD) and total organic carbon (TOC) removals (89.3%, 91.2%, respectively) than CW only (79.4%, 85.2%, respectively). However, poor DEET removal (<50%) and high E.coli abundance (up to 1.7 log increase) in the final treated water indicated further treatment processes may be required. Statistical analysis showed significant correlations

  9. Improvement of hydrogen sorption properties of compounds based on Vanadium “bcc” alloys by mean of intergranular phase development

    International Nuclear Information System (INIS)

    Planté, D.; Raufast, C.; Miraglia, S.; Rango, P. de; Fruchart, D.

    2013-01-01

    Highlights: •Decrease of “bcc” pseudo cell with the increase of amount of additive. •Additive phase improve activation kinetics. •Chromium in the “bcc” matrix decreases the lattice parameter and destabilizes hydride formation/dissociation. •Lower working temperatures could be obtain. -- Abstract: Body centered cubic structure (“bcc”) type alloys based on Vanadium [1] reveal promising characteristics for mobile applications. These disordered solid solutions have particular metal/hydride equilibrium and some regulation aspects have leaded us to pay special attention to this type of material [2]. Compounds based on Vanadium-rich solid solution have been elaborated in order to destabilize γ hydride phase (corresponding to the face centered cubic (“fcc”) structure of VH 2 ). Addition of Ni and Zr-rich Laves phase as a secondary phase results in the development of a particular microstructure composed of a principal “bcc” matrix rounded by intergranular activating phase. This results in a facilitated and faster activation of these compounds. The present study shows that some constituting species of the secondary phase have diffused in the main matrix and therefore have modified the thermodynamic of hydride. In fact, chromium diffusion into the “bcc” matrix destabilizes hydride. It is correlated to the lower stability of chromium hydride compared to Vanadium hydride. The enthalpic terms of each sample have been measured (assuming standard entropy of 130 J mol −1 K −1 ). The equilibrium metal/hydride can be easily switched in order to adapt it to a mobile hydride tank and obtain low working temperature in regard to the potential use

  10. Properties of nanoparticles prepared from NdFeB-based compound for magnetic hyperthermia application.

    Science.gov (United States)

    Périgo, E A; Silva, S C; de Sousa, E M B; Freitas, A A; Cohen, R; Nagamine, L C C M; Takiishi, H; Landgraf, F J G

    2012-05-04

    Nanoparticles were prepared from a NdFeB-based alloy using the hydrogen decrepitation process together with high-energy ball milling and tested as heating agent for magnetic hyperthermia. In the milling time range evaluated (up to 10 h), the magnetic moment per mass at H = 1.59 MA m(-1) is superior than 70 A m(2) kg(-1); however, the intrinsic coercivity might be inferior than 20 kA m(-1). The material presents both ferromagnetic and superparamagnetic particles constituted by a mixture of phases due to the incomplete disproportionation reaction of Nd(2)Fe(14)BH(x) during milling. Solutions prepared with deionized water and magnetic particles exposed to an AC magnetic field (H(max) ~ 3.7 kA m(-1) and f = 228 kHz) exhibited 26 K ≤ ΔT(max) ≤ 44 K with a maximum estimated specific absorption rate (SAR) of 225 W kg(-1). For the pure magnetic material milled for the longest period of time (10 h), the SAR was estimated as ~2500 W kg(-1). In vitro tests indicated that the powders have acceptable cytotoxicity over a wide range of concentration (0.1-100 µg ml(-1)) due to the coating applied during milling.

  11. Introducing a rainfall compound distribution model based on weather patterns sub-sampling

    Directory of Open Access Journals (Sweden)

    F. Garavaglia

    2010-06-01

    Full Text Available This paper presents a probabilistic model for daily rainfall, using sub-sampling based on meteorological circulation. We classified eight typical but contrasted synoptic situations (weather patterns for France and surrounding areas, using a "bottom-up" approach, i.e. from the shape of the rain field to the synoptic situations described by geopotential fields. These weather patterns (WP provide a discriminating variable that is consistent with French climatology, and allows seasonal rainfall records to be split into more homogeneous sub-samples, in term of meteorological genesis.

    First results show how the combination of seasonal and WP sub-sampling strongly influences the identification of the asymptotic behaviour of rainfall probabilistic models. Furthermore, with this level of stratification, an asymptotic exponential behaviour of each sub-sample appears as a reasonable hypothesis. This first part is illustrated with two daily rainfall records from SE of France.

    The distribution of the multi-exponential weather patterns (MEWP is then defined as the composition, for a given season, of all WP sub-sample marginal distributions, weighted by the relative frequency of occurrence of each WP. This model is finally compared to Exponential and Generalized Pareto distributions, showing good features in terms of robustness and accuracy. These final statistical results are computed from a wide dataset of 478 rainfall chronicles spread on the southern half of France. All these data cover the 1953–2005 period.

  12. Associating Polymer Networks Based on Cyclodextrin Inclusion Compounds for Heavy Oil Recovery

    Directory of Open Access Journals (Sweden)

    Xi Li

    2018-01-01

    Full Text Available This work evaluates an approach to improve the enhanced heavy oil recovery performance of hydrophobic associating polymer. A polymeric system based on water-soluble hydrophobic associating polymer (WSHAP and cyclodextrin (CD polymer was proposed in this work. Addition of CD polymer to WSHAP forms interpolymer bridges by inclusion of CD groups with hydrophobic tails, and thereby the network structure is strengthened. The proposed system offers good viscoelasticity, pronounced shear thinning, and interesting viscosity-temperature relations. Sand pack tests indicated that the proposed system can build high resistance factor during the propagation in porous media, and its moderate adsorption phenomenon was represented by the thickness of the adsorbed layer. The relationship between effective viscosity and oil recovery increment indicated that the proposed system can significantly reduce the residual oil saturation due to the “piston-like” propagation. The overall oil recovery was raised by 5.7 and 24.5% of the original oil in place compared with WSHAP and partially hydrolyzed polyacrylamide (HPAM, respectively.

  13. Transmission electron microscopy of InP-based compound semiconductor materials and devices

    International Nuclear Information System (INIS)

    Chu, S.N.G.

    1990-01-01

    InP/InGaAsP-based heteroepitaxial structures constitute the major optoelectronic devices for state-of-the-art long wavelength optical fiber communication system.s Future advanced device structures will require thin heteroepitaxial quantum wells and superlattices a few tens of angstrom or less in thickness, and lateral dimensions ranging from a few tens angstrom for quantum dots and wires to a few μm in width for buried heterostructure lasers. Due to the increasing complexity of the device structure required by band-gap engineering, the performance of these devices becomes susceptible to any lattice imperfections present in the structure. Transmission electron microscopy (TEM), therefore, becomes the most important technique in characterizing the structural integrity of these materials. Cross-section transmission electron microscopy (XTEM) not only provides the necessary geometric information on the device structure; a careful study of the materials science behind the observed lattice imperfections provides directions for optimization of both the epitaxial growth parameters and device processing conditions. Furthermore, for device reliability studies, TEM is the only technique that unambiguously identifies the cause of device degradation. In this paper, the authors discuss areas of application of various TEM techniques, describe the TEM sample preparation technique, and review case studies to demonstrate the power of the TEM technique

  14. Ab initio-based approach to structural change of compound semiconductor surfaces during MBE growth

    Science.gov (United States)

    Ito, Tomonori; Akiyama, Toru; Nakamura, Kohji

    2009-01-01

    Phase diagrams of GaAs and GaN surfaces are systematically investigated by using our ab initio-based approach in conjunction with molecular beam epitaxy (MBE). The phase diagrams are obtained as a function of growth parameters such as temperature and beam equivalent pressure (BEP). The versatility of our approach is exemplified by the phase diagram calculations for GaAs(0 0 1) surfaces, where the stable phases and those phase boundaries are successfully determined as functions of temperature and As 2 and As 4 BEPs. The initial growth processes are clarified by the phase diagram calculations for GaAs(1 1 1)B-(2×2). The calculated results demonstrate that the As-trimer desorption on the GaAs(1 1 1)B-(2×2) with Ga adatoms occurs beyond 500-700 K while the desorption without Ga adatoms does beyond 800-1000 K. This self-surfactant effect induced by Ga adsorption crucially affects the initial growth of GaAs on the GaAs(1 1 1)B-(2×2). Furthermore, the phase diagram calculations for GaN(0 0 0 1) suggests that Ga adsorption or desorption during GaN MBE growth can easily change the pseudo-(1×1) to the (2×2)-Ga via newly found (1×1) and vice versa. On the basis of this finding, the possibility of ghost island formation during MBE growth is discussed.

  15. Evaluation of ozone generation and indoor organic compounds removal by air cleaners based on chamber tests

    Science.gov (United States)

    Yu, Kuo-Pin; Lee, Grace Whei-May; Hsieh, Ching-Pei; Lin, Chi-Chi

    2011-01-01

    Ozone can cause many health problems, including exacerbation of asthma, throat irritation, cough, chest ache, shortness of breath, and respiratory infections. Air cleaners are one of the sources of indoor ozone, and thus the evaluation of ozone generated by air cleaners is desired significant issue. Most evaluation methods proposed are based on chamber tests. However, the adsorption and desorption of ozone on the wall of test chamber and the deposition of ozone resulted from the surface reaction can influence the evaluation results. In this study, we developed a mass balance model that took the adsorption, desorption and deposition of ozone into consideration to evaluate the effective ozone emission rates of six selected air cleaners. The experiments were conducted in a stainless steel chamber with a volume of 11.3 m 3 at 25 °C and 60% relative humidity. The adsorption, desorption and deposition rate constants of ozone obtained by fitting the model to the experimental data were k a = 0.149 ± 0.052 m h -1, k d = 0.013 ± 0.007 h -1, and k r = 0.050 ± 0.020 h -1, respectively. The effective ozone emission rates of Air Cleaners No. 1, 2, and 3 ranged between 13,400-24,500 μg h -1, 7190-10,400 μg h -1, and 4880-6560 μg h -1, respectively, which were more stable than those of No.4, 5, and 6. The effective ozone emission rates of Air Cleaners No. 4, 5, and 6 increased with the time of operation which might be relevant to the decrease of ozone removal by the "aging" filter installed in these cleaners. The removal of toluene and formaldehyde by these six air cleaners were also evaluated and the clean air delivery rates (CADRs) of these two pollutants ranged from non-detectable to 0.42 ± 0.08 m 3 h -1, and from non-detectable to 0.75 ± 0.07 m 3 h -1, respectively. The CADRs showed an insignificant relationship with the effective ozone emission rates. Thus, the removal of toluene and formaldehyde might be resulted from the adsorption on the filters and the

  16. Flammability of Cellulose-Based Fibers and the Effect of Structure of Phosphorus Compounds on Their Flame Retardancy

    Directory of Open Access Journals (Sweden)

    Khalifah A. Salmeia

    2016-08-01

    Full Text Available Cellulose fibers are promoted for use in various textile applications due their sustainable nature. Cellulose-based fibers vary considerably in their mechanical and flammability properties depending on their chemical composition. The chemical composition of a cellulose-based fiber is further dependent on their source (i.e., seed, leaf, cane, fruit, wood, bast, and grass. Being organic in nature, cellulose fibers, and their products thereof, pose considerable fire risk. In this work we have compared the flammability properties of cellulose fibers obtained from two different sources (i.e., cotton and peat. Compared to cotton cellulose textiles, peat-based cellulose textiles burn longer with a prominent afterglow which can be attributed to the presence of lignin in its structure. A series of phosphoramidates were synthesized and applied on both cellulose textiles. From thermogravimetric and pyrolysis combustion flow analysis of the treated cellulose, we were able to relate the flame retardant efficacy of the synthesized phosphorus compounds to their chemical structure. The phosphoramidates with methyl phosphoester groups exhibited higher condensed phase flame retardant effects on both types of cellulose textiles investigated in this study. In addition, the bis-phosphoramidates exhibited higher flame retardant efficacy compared to the mono-phosphoramidates.

  17. Product and corporate carbon footprint using the compound method based on financial accounts. The case of Osorio wind farms

    International Nuclear Information System (INIS)

    Alvarez, Sergio; Sosa, María; Rubio, Agustín

    2015-01-01

    Highlights: • We applied novel organisation-product-based-life-cycle assessment to Osorio Wind Farms. • This study includes sources, phases and areas previously unreported for the wind power sector. • MC3 assess carbon footprint in a practical and comprehensive manner. • MC3 is suitable for its application in major international projects. - Abstract: The challenge of developing clean and renewable energy sources is becoming ever more urgent. Over the last decade, the concept of carbon footprint has been used to report direct and indirect greenhouse gas emissions and as a support for sustainable consumption decisions. However, the discrepancies in the approaches based on either the product or corporate carbon footprint can seriously hinder its successful implementation. The so-called compound method based on financial accounts is a tiered hybrid method which enables the calculation of both the product and corporate carbon footprint. This work aims to assess this method as a tool for carbon footprint through its implementation in a comprehensive life-cycle assessment of the Osorio Wind Farms in Brazil. The total cumulative life-cycle emissions are 362.455 t CO 2 eq, representing 18.33 gr CO 2 eq per kW h delivered to the Brazilian national power grid. The difference with regard to previous works derives from its broader scope and different assumptions. In this study the comparable value from wind turbine manufacture, transport and construction is 8.42 gr CO 2 eq per kW h, 56% lower than the mean figure reported by Arvesen and Hertwich (2012). This study includes sources, phases and areas previously unreported in the carbon footprint reviews for the wind power sector. We conclude that the compound method based on financial accounts is a practical method that allows the definition of a more comprehensive goal and scope. Its implementation at Osorio Wind Farms demonstrates the method’s suitability for application in major international projects and

  18. Fe based amorphous and compounds metallic alloys for magnetic and structural use

    International Nuclear Information System (INIS)

    Lavorato, G; Bassi, F; De Rosa, H; Moya, J

    2008-01-01

    Massive amorphous metals (thicker than 1mm) are new types of material that could have a wide range of future applications due to a unique combination of their physical properties, mechanics and magnetics. Among these are the elevated tension of fracture and hardness, and excellent soft magnetic properties. Since 1960, when an amorphous metallic alloy was first discovered, progress has continued on the application possibilities for these materials. One of their main limitations, maximum obtainable thickness, has continued to increase, since at first thicknesses of a few microns were obtained. Now amorphous alloys more than 70 mm thick are obtained using different metallic elements. Since 1995 massive amorphous metals can be produced using Fe as the base element. At first they were made in order to achieve good soft magnetic properties (thicknesses of ∼5 mm) and later a renewed interest in their use as structural material led to the development of materials with thicknesses of 16 mm and paramagnetics at room temperature. Increasing the toughness of these materials is also a challenge and investigators have proposed several solutions, among them is the development of composite materials where dendrites from a solid solution act as crack stoppers of fissures that are spread by an amorphous matrix. This work presents the results of studies with two types of synthesized materials using the rapid cooling technique from injection copper mold casting at air temperature: 1) a massive amorphous metallic alloy with composition (Fe 0.375 Co 0 .375 B 0.2 Si 0.05 )96Nb 4 (at.%) and 2) a composite of solid solution dendrites α-(FeCo) scattered in an amorphous matrix with a composition similar to alloy 1. Using the samples obtained structural studies were made (optic and electronic microscopy SEM, XRD, EDAX, DTA), magnetic studies (coercive field and saturation magnetization) and mechanical studies (Vickers microhardness). The fully amorphous alloy could be obtained with a

  19. Zebrafish-Based Discovery of Antiseizure Compounds from the Red Sea: Pseurotin A2 and Azaspirofuran A.

    Science.gov (United States)

    Copmans, Daniëlle; Rateb, Mostafa; Tabudravu, Jioji N; Pérez-Bonilla, Mercedes; Dirkx, Nina; Vallorani, Riccardo; Diaz, Caridad; Pérez Del Palacio, José; Smith, Alan J; Ebel, Rainer; Reyes, Fernando; Jaspars, Marcel; de Witte, Peter A M

    2018-04-19

    In search for novel antiseizure drugs (ASDs), the European FP7-funded PharmaSea project used zebrafish embryos and larvae as a drug discovery platform to screen marine natural products to identify promising antiseizure hits in vivo for further development. Within the framework of this project, seven known heterospirocyclic γ-lactams, namely, pseurotin A, pseurotin A 2 , pseurotin F1, 11- O-methylpseurotin A, pseurotin D, azaspirofuran A, and azaspirofuran B, were isolated from the bioactive marine fungus Aspergillus fumigatus, and their antiseizure activity was evaluated in the larval zebrafish pentylenetetrazole (PTZ) seizure model. Pseurotin A 2 and azaspirofuran A were identified as antiseizure hits, while their close chemical analogues were inactive. Besides, electrophysiological analysis from the zebrafish midbrain demonstrated that pseurotin A 2 and azaspirofuran A also ameliorate PTZ-induced epileptiform discharges. Next, to determine whether these findings translate to mammalians, both compounds were analyzed in the mouse 6 Hz (44 mA) psychomotor seizure model. They lowered the seizure duration dose-dependently, thereby confirming their antiseizure properties and suggesting activity against drug-resistant seizures. Finally, in a thorough ADMET assessment, pseurotin A 2 and azaspirofuran A were found to be drug-like. Based on the prominent antiseizure activity in both species and the drug-likeness, we propose pseurotin A 2 and azaspirofuran A as lead compounds that are worth further investigation for the treatment of epileptic seizures. This study not only provides the first evidence of antiseizure activity of pseurotins and azaspirofurans, but also demonstrates the value of the zebrafish model in (marine) natural product drug discovery in general, and for ASD discovery in particular.

  20. A Vegetal Biopolymer-Based Biostimulant Promoted Root Growth in Melon While Triggering Brassinosteroids and Stress-Related Compounds

    Directory of Open Access Journals (Sweden)

    Luigi Lucini

    2018-04-01

    Full Text Available Plant biostimulants are receiving great interest for boosting root growth during the first phenological stages of vegetable crops. The present study aimed at elucidating the morphological, physiological, and metabolomic changes occurring in greenhouse melon treated with the biopolymer-based biostimulant Quik-link, containing lateral root promoting peptides, and lignosulphonates. The vegetal-based biopolymer was applied at five rates (0, 0.06, 0.12, 0.24, or 0.48 mL plant-1 as substrate drench. The application of biopolymer-based biostimulant at 0.12 and 0.24 mL plant-1 enhanced dry weight of melon leaves and total biomass by 30.5 and 27.7%, respectively, compared to biopolymer applications at 0.06 mL plant-1 and untreated plants. The root dry biomass, total root length, and surface in biostimulant-treated plants were significantly higher at 0.24 mL plant-1 and to a lesser extent at 0.12 and 0.48 mL plant-1, in comparison to 0.06 mL plant-1 and untreated melon plants. A convoluted biochemical response to the biostimulant treatment was highlighted through UHPLC/QTOF-MS metabolomics, in which brassinosteroids and their interaction with other hormones appeared to play a pivotal role. Root metabolic profile was more markedly altered than leaves, following application of the biopolymer-based biostimulant. Brassinosteroids triggered in roots could have been involved in changes of root development observed after biostimulant application. These hormones, once transported to shoots, could have caused an hormonal imbalance. Indeed, the involvement of abscisic acid, cytokinins, and gibberellin related compounds was observed in leaves following root application of the biopolymer-based biostimulant. Nonetheless, the treatment triggered an accumulation of several metabolites involved in defense mechanisms against biotic and abiotic stresses, such as flavonoids, carotenoids, and glucosinolates, thus potentially improving resistance toward plant stresses.

  1. Fracture toughness of heat cured denture base acrylic resin modified with Chlorhexidine and Fluconazole as bioactive compounds.

    Science.gov (United States)

    Al-Haddad, Alaa; Vahid Roudsari, Reza; Satterthwaite, Julian D

    2014-02-01

    This study investigated the impact of incorporating Chlorhexidine and Fluconazole as bioactive compounds on the fracture toughness of conventional heat cured denture base acrylic resin material (PMMA). 30 single edge-notched (SEN) samples were prepared and divided into three groups. 10% (mass) Chlorhexidine and 10% (mass) Diflucan powder (4.5% mass Fluconazole) were added to heat cured PMMA respectively to create the two study groups. A third group of conventional heat cured PMMA was prepared as the control group. Fracture toughness (3-point bending test) was carried out for each sample and critical force (Fc) and critical stress intensity factor (KIC) values measured. Data were subject to parametric statistical analysis using one-way ANOVA and Post hoc Bonferroni test (p=0.05). Fluconazole had no significant effect on the fracture toughness of the PMMA while Chlorhexidine significantly reduced the KIC and therefore affected the fracture toughness. When considering addition of a bioactive material to PMMA acrylic, Chlorhexidine will result in reduced fracture toughness of the acrylic base while Fluconazole has no effect. Copyright © 2013 Elsevier Ltd. All rights reserved.

  2. Industrial sector-based volatile organic compound (VOC) source profiles measured in manufacturing facilities in the Pearl River Delta, China.

    Science.gov (United States)

    Zheng, Junyu; Yu, Yufan; Mo, Ziwei; Zhang, Zhou; Wang, Xinming; Yin, Shasha; Peng, Kang; Yang, Yang; Feng, Xiaoqiong; Cai, Huihua

    2013-07-01

    Industrial sector-based VOC source profiles are reported for the Pearl River Delta (PRD) region, China, based source samples (stack emissions and fugitive emissions) analyzed from sources operating under normal conditions. The industrial sectors considered are printing (letterpress, offset and gravure printing processes), wood furniture coating, shoemaking, paint manufacturing and metal surface coating. More than 250 VOC species were detected following US EPA methods TO-14 and TO-15. The results indicated that benzene and toluene were the major species associated with letterpress printing, while ethyl acetate and isopropyl alcohol were the most abundant compounds of other two printing processes. Acetone and 2-butanone were the major species observed in the shoemaking sector. The source profile patterns were found to be similar for the paint manufacturing, wood furniture coating, and metal surface coating sectors, with aromatics being the most abundant group and oxygenated VOCs (OVOCs) as the second largest contributor in the profiles. While OVOCs were one of the most significant VOC groups detected in these five industrial sectors in the PRD region, they have not been reported in most other source profile studies. Such comparisons with other studies show that there are differences in source profiles for different regions or countries, indicating the importance of developing local source profiles. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

  3. Illumination uniformity issue explored via two-stage solar concentrator system based on Fresnel lens and compound flat concentrator

    International Nuclear Information System (INIS)

    Yeh, Naichia

    2016-01-01

    This paper illustrates details about the solar radiation distribution on the target of a two-stage solar concentrator that combines the Fresnel lens (FL) and the compound flat concentrator (CFC). The paper starts with a review of some FL development milestones such as the two-stage systems and the comparisons of flat vs. curved lenses in addition to the most noteworthy FL-based solar energy application, concentration photovoltaic (CPV). Through the review of the FL based CPV and two-stage concentrators, this study leads to the development of an algorithm to explore the spectrum distribution insight on the receiver of a two-stage (FL plus CFC) solar concentration system. It established the potential for using a correctly positioned 2nd stage reflector of right dimension to selectively redirect the desired spectrum on the target area so as to enhance the concentration flux intensity and uniformity at the same time. The study also helped to chart out the approximate locations of certain spectrum segments on the FL's target area, which is useful for exploring the spectrum control mechanism via the Fresnel lenses. - Highlights: • Map out the approximate locations of spectrum segments on FL's focal area. • Use the 2nd stage reflector to selectively reflect the desired spectrum on target. • Explore the spectrum distribution insight on FL solar concentrators' target area.

  4. Carbon based magnetism an overview of the magnetism of metal free carbon-based compounds and materials

    CERN Document Server

    Makarova, Tatiana

    2006-01-01

    Magnetism is one of the most intriguing phenomena observed in nature. Magnetism is relevant to physics and geology, biology and chemistry. Traditional magnets, an ubiquitous part of many everyday gadgets, are made of heavy iron- or nickel based materials. Recently there have been reports on the observation of magnetism in carbon, a very light and biocompatible element. Metal-free carbon structures exhibiting magnetic ordering represent a new class of materials and open a novel field of research that could lead to many new technologies. · The most complete, detailed, and accurate Guide in the magnetism of carbon · Dynamically written by the leading experts · Deals with recent scientific highlights · Gathers together chemists and physicists, theoreticians and experimentalists · Unified treatment rather than a series of individually authored papers · Description of genuine organic molecular ferromagnets · Unique description of new carbon materials with Curie temperatures well above ambient.

  5. Application of high rate magnetron sputtering to the fabrication of A-15 compounds

    International Nuclear Information System (INIS)

    Kampwirth, R.T.; Hafstrom, J.W.; Wu, C.T.

    1976-01-01

    High quality Nb 3 Sn films have been fabricated using a recently developed magnetron sputtering process capable of deposition rates approaching 1 μm/min. at sputtering voltages less than 500 V and power levels of about 5 KW. Low sputtering voltages allow more complete thermalization at lower pressures of the material condensing on the substrate which can improve long range order. Transition temperatures of up to 18.3 0 K, J/sub c/(O)'s of 15 x 10 6 A/cm 2 and Hc 2 as high as 240 kOe have been achieved in 1-3 μm films deposited from a Nb 3 Sn reacted powder target with substrate temperatures between 600 and 800 0 C. The films exhibit smooth surfaces and, generally, a [200] preferred orientation. The growth of the film is columnar in nature. The sputtering parameters, substrate material and temperature will be related to film structure T/sub c/ and J/sub c/(H,T) and the Nb/Sn ratio as determined by Rutherford backscattering

  6. Detection of palytoxin-like compounds by a flow cytometry-based immunoassay supported by functional and analytical methods.

    Science.gov (United States)

    Fraga, María; Vilariño, Natalia; Louzao, M Carmen; Fernández, Diego A; Poli, Mark; Botana, Luis M

    2016-01-15

    Palytoxin (PLTX) is a complex marine toxin produced by zoanthids (i.e. Palythoa), dinoflagellates (Ostreopsis) and cyanobacteria (Trichodesmium). PLTX outbreaks are usually associated with Indo-Pacific waters, however their recent repeated occurrence in Mediterranean-European Atlantic coasts demonstrate their current worldwide distribution. Human sickness and fatalities have been associated with toxic algal blooms and ingestion of seafood contaminated with PLTX-like molecules. These toxins represent a serious threat to human health. There is an immediate need to develop easy-to-use, rapid detection methods due to the lack of validated protocols for their detection and quantification. We have developed an immuno-detection method for PLTX-like molecules based on the use of microspheres coupled to flow-cytometry detection (Luminex 200™). The assay consisted of the competition between free PLTX-like compounds in solution and PLTX immobilized on the surface of microspheres for binding to a specific monoclonal anti-PLTX antibody. This method displays an IC50 of 1.83 ± 0.21 nM and a dynamic range of 0.47-6.54 nM for PLTX. An easy-to-perform extraction protocol, based on a mixture of methanol and acetate buffer, was applied to spiked mussel samples providing a recovery rate of 104 ± 8% and a range of detection from 374 ± 81 to 4430 ± 150 μg kg(-1) when assayed with this method. Extracts of Ostreopsis cf. siamensis and Palythoa tuberculosa were tested and yielded positive results for PLTX-like molecules. However, the data obtained for the coral sample suggested that this antibody did not detect 42-OH-PLTX efficiently. The same samples were further analyzed using a neuroblastoma cytotoxicity assay and UPLC-IT-TOF spectrometry, which also pointed to the presence of PLTX-like compounds. Therefore, this single detection method for PLTX provides a semi-quantitative tool useful for the screening of PLTX-like molecules in different matrixes. Copyright © 2015

  7. Biorefineries based on coffee cut-stems and sugarcane bagasse: furan-based compounds and alkanes as interesting products.

    Science.gov (United States)

    Aristizábal M, Valentina; Gómez P, Álvaro; Cardona A, Carlos A

    2015-11-01

    This work presents a techno-economic and environmental assessment for a biorefinery based on sugarcane bagasse (SCB), and coffee cut-stems (CCS). Five scenarios were evaluated at different levels, conversion pathways, feedstock distribution, and technologies to produce ethanol, octane, nonane, furfural, and hydroxymethylfurfural (HMF). These scenarios were compared between each other according to raw material, economic, and environmental characteristics. A single objective function combining the Net Present Value and the Potential Environmental Impact was used through the Analytic Hierarchy Process approach to understand and select the best configurations for SCB and CCS cases. The results showed that the configuration with the best economic and environmental performance for SCB and CCS is the one that considers ethanol, furfural, and octane production (scenario 1). The global economic margin was 62.3% and 61.6% for SCB and CCS respectively. The results have shown the potential of these types of biomass to produce fuels and platform products. Copyright © 2015 Elsevier Ltd. All rights reserved.

  8. Effects of Copper-based Compounds, Antibiotics and a Plant Activator on Population Sizes and Spread of Clavibacter michiganensis subsp. michiganensis in Greenhouse Tomato Seedlings

    Directory of Open Access Journals (Sweden)

    Svetlana Milijašević

    2009-01-01

    Full Text Available Three copper-based compounds (copper hydroxide, copper oxychloride, copper sulphate, two antibiotics (streptomycin and kasugamycin and a plant activator (ASM significantly reduced population sizes and spread of C. michiganensis subsp. michiganensis among tomatoseedlings in the greenhouse. Streptomycin had the best effect in reducing pathogen population size in all sampling regions. Moreover, this antibiotic completely stopped the spread of C. michiganensis subsp. michiganensis in the region most distant from the inoculumfocus. Copper hydroxide mixed with streptomycin significantly limited the pathogen population, compared with copper hydroxide alone, the other copper-based compounds, ASM and kasugamycin. However, combining streptomycin with copper hydroxide did notcontribute to its greater efficacy against the pathogen population. Copper-based compounds, in general, were less effective in limiting pathogen population sizes than the other treatments in all three sampling regions, primarily copper oxychloride and the combinationof copper hydroxide and mancozeb. Among copper compounds, copper hydroxide was the most prominent in reducing the bacterial population, especially in the region closest to the inoculum focus, while its combination with mancozeb did not improve the effects. Kasugamycin significantly limited pathogen population size, compared to copper bactericides, but it was less effective than the other antibiotic compound, i.e. streptomycin. The plant activator ASM significantly reduced population density, and it was more effectivewhen used three days prior to inoculation than six days before inoculation.

  9. Organolanthanoid compounds

    International Nuclear Information System (INIS)

    Schumann, H.

    1984-01-01

    Up to little more than a decade ago organolanthanoid compounds were still a curiosity. Apart from the description of an isolated number of cyclopentadienyl and indenyl derivatives, very few significant contributions had been made to this interesting sector of organometallic chemistry. However, subsequent systematic studies using modern preparative and analytical techniques, together with X-ray single crystal structure determinations, enabled the isolation and characterization of a large number of very interesting homoleptic and heteroleptic compounds in which the lanthanoid is bound to hydrogen, to substituted or unsubstituted cyclopentadienyl groups, to allyl or alkynyl groups, or even to phosphorus ylides, trimethylsilyl, and carbonylmetal groups. These compounds, which are all extremely sensitive to oxygen and water, open up new possibilities in the field of catalysis and have great potential in organic synthesis - as recent studies with pentamethylcyclopentadienyl derivatives, organolanthanoid(II) compounds, and hexamethyllanthanoid complexes have already shown. (orig.) [de

  10. Questing and the application for silicon based ternary compound within ultra-thin layer of SIS intermediate region

    International Nuclear Information System (INIS)

    Chen, Shumin; Gao, Ming; Wan, Yazhou; Du, Huiwei; Li, Yong; Ma, Zhongquan

    2016-01-01

    Highlights: • A new kind of functional material with plasticity of dielectric was obtained. • Powerful characterization methods was exploited to determine this ultra-thin layer. • The electronic structures and properties of this intermediate layer were analyzed. • A potential application of this structure were investigated. - Abstract: A silicon based ternary compound was supposed to be solid synthesized with In, Si and O elements by magnetron sputtering of indium tin oxide target (ITO) onto crystal silicon substrate at 250 °C. To make clear the configuration of the intermediate region, a potential method to obtain the chemical bonding of Si with other existing elements was exploited by X-ray photoelectron spectroscopy (XPS) instrument combined with other assisted techniques. The phase composition and solid structure of the interfacial region between ITO and Si substrate were investigated by X-ray diffraction (XRD) and high resolution cross sectional transmission electron microscope (HR-TEM). A photovoltaic device with structure of Al/Ag/ITO/SiOx/p-Si/Al was assembled by depositing ITO films onto the p-Si substrate by using magnetron sputtering. The new matter has been assumed to be a buffer layer for semiconductor-insulator-semiconductor (SIS) photovoltaic device and plays critical role for the promotion of optoelectronic conversion performance from the view point of device physics.

  11. Amperometric Biosensor Based on Zirconium Oxide/Polyethylene Glycol/Tyrosinase Composite Film for the Detection of Phenolic Compounds.

    Science.gov (United States)

    Ahmad, Nor Monica; Abdullah, Jaafar; Yusof, Nor Azah; Ab Rashid, Ahmad Hazri; Abd Rahman, Samsulida; Hasan, Md Rakibul

    2016-06-29

    A phenolic biosensor based on a zirconium oxide/polyethylene glycol/tyrosinase composite film for the detection of phenolic compounds has been explored. The formation of the composite film was expected via electrostatic interaction between hexacetyltrimethylammonium bromide (CTAB), polyethylene glycol (PEG), and zirconium oxide nanoparticles casted on screen printed carbon electrode (SPCE). Herein, the electrode was treated by casting hexacetyltrimethylammonium bromide on SPCE to promote a positively charged surface. Later, zirconium oxide was mixed with polyethylene glycol and the mixture was dropped cast onto the positively charged SPCE/CTAB. Tyrosinase was further immobilized onto the modified SPCE. Characterization of the prepared nanocomposite film and the modified SPCE surface was investigated by scanning electron microscopy (SEM), Electrochemical Impedance Spectroscopy (EIS), and Cyclic voltamogram (CV). The developed biosensor exhibits rapid response for less than 10 s. Two linear calibration curves towards phenol in the concentrations ranges of 0.075-10 µM and 10-55 µM with the detection limit of 0.034 µM were obtained. The biosensor shows high sensitivity and good storage stability for at least 30 days.

  12. Snowflake-Shaped ZnO Nanostructures-Based Gas Sensor for Sensitive Detection of Volatile Organic Compounds

    Directory of Open Access Journals (Sweden)

    Tianli Han

    2017-01-01

    Full Text Available Volatile organic compounds (VOCs have been considered severe risks to human health. Gas sensors for the sensitive detection of VOCs are highly required. However, the preparation of gas-sensing materials with a high gas diffusion performance remains a great challenge. Here, through a simple hydrothermal method accompanied with a subsequent thermal treatment, a special porous snowflake-shaped ZnO nanostructure was presented for sensitive detection of VOCs including diethyl ether, methylbenzene, and ethanol. The fabricated gas sensors exhibit a good sensing performance including high responses to VOCs and a short response/recovery time. The responses of the ZnO-based gas sensor to 100 ppm ethanol, methylbenzene, and diethyl ether are about 27, 21, and 11, respectively, while the response times to diethyl ether and methylbenzene are less than 10 seconds. The gas adsorption-desorption kinetics is also investigated, which shows that the gas-sensing behaviors to different target gases are remarkably different, making it possible for target recognition in practical applications.

  13. Optical detection of organophosphorus compounds based on Mn-doped ZnSe d-dot enzymatic catalytic sensor.

    Science.gov (United States)

    Gao, Xue; Tang, Guangchao; Su, Xingguang

    2012-01-01

    In this paper, we report a sensitive and selective method for detection of organophosphorus compounds (OPs) based on Mn:ZnSe d-dots-enzyme-hydrogen peroxide (H(2)O(2)) fluorescence quenching system. Acetylcholine esterase (AChE) can hydrolyze acetylcholine (ACh) to choline. Subsequently, choline oxidase (ChOx) oxidizes choline to generate H(2)O(2). The enzyme-generated H(2)O(2) can quench the fluorescence of Mn:ZnSe d-dots. When paraoxon are introduced in solution, it can interact with the active centers of AChE and decrease the enzyme activity. This leads to the decrease of the H(2)O(2) production and then the fluorescence quenching rate of Mn:ZnSe d-dots. Experimental results showed that the enzyme inhibition percentage of Mn:ZnSe d-dots-ChOx-AChE-ACh system was proportional to the logarithm of paraoxon in the range 4.84×10(-11) to 4.84×10(-6) mol/L with the detection limit (S/N=3) of 1.31×10(-11) mol/L. The proposed biosensor has been employed for quick determination of paraoxon in tap water and milk samples with satisfactory reproducibility and accuracy. This nano-biosensor was proved to be sensitive, rapid, simple and tolerance of most interfering substances. Copyright © 2012 Elsevier B.V. All rights reserved.

  14. Amperometric Biosensor Based on Zirconium Oxide/Polyethylene Glycol/Tyrosinase Composite Film for the Detection of Phenolic Compounds

    Directory of Open Access Journals (Sweden)

    Nor Monica Ahmad

    2016-06-01

    Full Text Available A phenolic biosensor based on a zirconium oxide/polyethylene glycol/tyrosinase composite film for the detection of phenolic compounds has been explored. The formation of the composite film was expected via electrostatic interaction between hexacetyltrimethylammonium bromide (CTAB, polyethylene glycol (PEG, and zirconium oxide nanoparticles casted on screen printed carbon electrode (SPCE. Herein, the electrode was treated by casting hexacetyltrimethylammonium bromide on SPCE to promote a positively charged surface. Later, zirconium oxide was mixed with polyethylene glycol and the mixture was dropped cast onto the positively charged SPCE/CTAB. Tyrosinase was further immobilized onto the modified SPCE. Characterization of the prepared nanocomposite film and the modified SPCE surface was investigated by scanning electron microscopy (SEM, Electrochemical Impedance Spectroscopy (EIS, and Cyclic voltamogram (CV. The developed biosensor exhibits rapid response for less than 10 s. Two linear calibration curves towards phenol in the concentrations ranges of 0.075–10 µM and 10–55 µM with the detection limit of 0.034 µM were obtained. The biosensor shows high sensitivity and good storage stability for at least 30 days.

  15. Azole-Anion-Based Aprotic Ionic Liquids: Functional Solvents for Atmospheric CO2 Transformation into Various Heterocyclic Compounds.

    Science.gov (United States)

    Zhao, Yanfei; Wu, Yunyan; Yuan, Guangfeng; Hao, Leiduan; Gao, Xiang; Yang, Zhenzhen; Yu, Bo; Zhang, Hongye; Liu, Zhimin

    2016-10-06

    The chemical transformation of atmospheric CO 2 is of great significance yet still poses a great challenge. Herein, azole-anion-based aprotic ionic liquids (ILs) were synthesized by the deprotonation of weak proton donors (e.g., 2-methylimidazole, 4-methylimidazole, and 2,4-dimethylimidazole) with tetrabutylphosphonium hydroxide, [Bu 4 P][OH]. We found that these ILs, such as [Bu 4 P][2-MIm], could activate atmospheric CO 2 through the formation of carbamates. The resultant carbamate intermediates could further react with various types of substrate, including propargylic alcohols, 2-aminobenzonitriles, ortho-phenylenediamines, and 2-aminothiophenol, thereby producing α-alkylidene cyclic carbonates, quinazoline-2,4(1 H,3 H)-diones, benzimidazolones, and benzothiazoline, respectively, in moderate-to-good yields. Thus, we have achieved the transformation of CO 2 at atmospheric pressure, and we expect this method to open up new routes for the synthesis of various oxygen-containing heterocyclic compounds under metal-free conditions. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Questing and the application for silicon based ternary compound within ultra-thin layer of SIS intermediate region

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Shumin; Gao, Ming; Wan, Yazhou; Du, Huiwei; Li, Yong [SHU-SolarE R& D Lab, Department of Physics, Shanghai University, Shanghai 200444 (China); Ma, Zhongquan, E-mail: zqma@shu.edu.cn [SHU-SolarE R& D Lab, Department of Physics, Shanghai University, Shanghai 200444 (China); Instrumental Analysis & Research Center, Shanghai University, Shanghai 200444 (China)

    2016-12-01

    Highlights: • A new kind of functional material with plasticity of dielectric was obtained. • Powerful characterization methods was exploited to determine this ultra-thin layer. • The electronic structures and properties of this intermediate layer were analyzed. • A potential application of this structure were investigated. - Abstract: A silicon based ternary compound was supposed to be solid synthesized with In, Si and O elements by magnetron sputtering of indium tin oxide target (ITO) onto crystal silicon substrate at 250 °C. To make clear the configuration of the intermediate region, a potential method to obtain the chemical bonding of Si with other existing elements was exploited by X-ray photoelectron spectroscopy (XPS) instrument combined with other assisted techniques. The phase composition and solid structure of the interfacial region between ITO and Si substrate were investigated by X-ray diffraction (XRD) and high resolution cross sectional transmission electron microscope (HR-TEM). A photovoltaic device with structure of Al/Ag/ITO/SiOx/p-Si/Al was assembled by depositing ITO films onto the p-Si substrate by using magnetron sputtering. The new matter has been assumed to be a buffer layer for semiconductor-insulator-semiconductor (SIS) photovoltaic device and plays critical role for the promotion of optoelectronic conversion performance from the view point of device physics.

  17. Bioactive compounds of fourth generation gamma-irradiated Typhoniumflagelliforme Lodd. mutants based on gas chromatography-mass spectrometry

    Science.gov (United States)

    Sianipar, N. F.; Purnamaningsih, R.; Rosaria

    2016-08-01

    Rodent tuber (Typhonium flagelliforme Lodd.) is an Indonesian anticancer medicinal plant. The natural genetic diversity of rodent tuber is low due to vegetative propagation. Plant's genetic diversity has to be increased for obtaining clones which contain a high amount of anticancer compounds. In vitro calli were irradiated with 6 Gy of gamma ray to produce in vitro mutant plantlets. Mutant plantlets were acclimated and propagated in a greenhouse. This research was aimed to identify the chemical compounds in the leaves and tubers ofthe fourth generation of rodent tuber's vegetative mutant clones (MV4) and control plantsby using GC- MS method. Leaves and tubers of MV4 each contained 2 and 5 anticancer compounds which quantities were higher compared to control plants. MV4 leaves contained 5 new anticancer compounds while its tubers contained 3 new anticancer compounds which were not found in control. The new anticancer compounds in leaves were hexadecanoic acid, stigmast-5-en-3-ol, ergost-5-en-3-ol, farnesol isomer a, and oleic acid while the new anticancer compounds in tubers were alpha tocopherol, ergost-5-en-3-ol, and beta-elemene. Rodent tuber mutant clones are very potential to be developed into anticancer drugs.

  18. Prediction of Positions of Active Compounds Makes It Possible To Increase Activity in Fragment-Based Drug Development

    Directory of Open Access Journals (Sweden)

    Yoshifumi Fukunishi

    2011-05-01

    Full Text Available We have developed a computational method that predicts the positions of active compounds, making it possible to increase activity as a fragment evolution strategy. We refer to the positions of these compounds as the active position. When an active fragment compound is found, the following lead generation process is performed, primarily to increase activity. In the current method, to predict the location of the active position, hydrogen atoms are replaced by small side chains, generating virtual compounds. These virtual compounds are docked to a target protein, and the docking scores (affinities are examined. The hydrogen atom that gives the virtual compound with good affinity should correspond to the active position and it should be replaced to generate a lead compound. This method was found to work well, with the prediction of the active position being 2 times more efficient than random synthesis. In the current study, 15 examples of lead generation were examined. The probability of finding active positions among all hydrogen atoms was 26%, and the current method accurately predicted 60% of the active positions.

  19. A genetically-based latitudinal cline in the emission of herbivore-induced plant volatile organic compounds.

    Science.gov (United States)

    Wason, Elizabeth L; Agrawal, Anurag A; Hunter, Mark D

    2013-08-01

    The existence of predictable latitudinal variation in plant defense against herbivores remains controversial. A prevailing view holds that higher levels of plant defense evolve at low latitudes compared to high latitudes as an adaptive plant response to higher herbivore pressure on low-latitude plants. To date, this prediction has not been examined with respect to volatile organic compounds (VOCs) that many plants emit, often thus attracting the natural enemies of herbivores. Here, we compared genetically-based constitutive and herbivore-induced aboveground vegetative VOC emissions from plants originating across a gradient of more than 10° of latitude (>1,500 km). We collected headspace VOCs from Asclepias syriaca (common milkweed) originating from 20 populations across its natural range and grown in a common garden near the range center. Feeding by specialist Danaus plexippus (monarch) larvae induced VOCs, and field environmental conditions (temperature, light, and humidity) also influenced emissions. Monarch damage increased plant VOC concentrations and altered VOC blends. We found that genetically-based induced VOC emissions varied with the latitude of plant population origin, although the pattern followed the reverse of that predicted-induced VOC concentration increased with increasing latitude. This pattern appeared to be driven by a greater induction of sesquiterpenoids at higher latitudes. In contrast, constitutive VOC emission did not vary systematically with latitude, and the induction of green leafy volatiles declined with latitude. Our results do not support the prevailing view that plant defense is greater at lower than at higher latitudes. That the pattern holds only for herbivore-induced VOC emission, and not constitutive emission, suggests that latitudinal variation in VOCs is not a simple adaptive response to climatic factors.

  20. Screening the Emission Sources of Volatile Organic Compounds (VOCs) in China Based on Multi-effect Evaluation

    Science.gov (United States)

    Niu, H., Jr.

    2015-12-01

    Volatile organic compounds (VOCs) in the atmosphere have adverse impacts via three main pathways: photochemical ozone formation, secondary organic aerosol production, and direct toxicity to humans. Few studies have integrated these effects to prioritize control measures for VOCs sources. In this study, we developed a multi-effect evaluation methodology based on updated emission inventories and source profiles, which was combined with ozone formation potential (OFP), secondary organic aerosol potential (SOAP), and VOC toxicity data to identify important emission sources and key species. We derived species-specific emission inventories for 152 sources. The OFPs, SOAPs, and toxicity of each source were determined, and the contribution and share of each source to each of these adverse effects was calculated. Weightings were given to the three adverse effects by expert scoring, and the integrated impact was determined. Using 2012 as the base year, solvent usage and industrial process were found to be the most important anthropogenic sources, accounting for 24.2 and 23.1% of the integrated environmental effect, respectively. This was followed by biomass burning, transportation, and fossil fuel combustion, all of which had a similar contribution ranging from 16.7 to 18.6%. The top five industrial sources, including plastic products, rubber products, chemical fiber products, the chemical industry, and oil refining, accounted for nearly 70.0% of industrial emissions. In China, emissions reductions are required for styrene, toluene, ethylene, benzene, and m/p-xylene. The 10 most abundant chemical species contributed 76.5% of the integrated impact. Beijing, Chongqing, Shanghai, Jiangsu, and Guangdong were the five leading provinces when considering the integrated effects. Besides, the chemical mass balance model (CMB) was used to verify the VOCs inventories of 47 cities in China, so as to optimize our evaluation results. We suggest that multi-effect evaluation is necessary to

  1. A combined Fisher and Laplacian score for feature selection in QSAR based drug design using compounds with known and unknown activities.

    Science.gov (United States)

    Valizade Hasanloei, Mohammad Amin; Sheikhpour, Razieh; Sarram, Mehdi Agha; Sheikhpour, Elnaz; Sharifi, Hamdollah

    2018-02-01

    Quantitative structure-activity relationship (QSAR) is an effective computational technique for drug design that relates the chemical structures of compounds to their biological activities. Feature selection is an important step in QSAR based drug design to select the most relevant descriptors. One of the most popular feature selection methods for classification problems is Fisher score which aim is to minimize the within-class distance and maximize the between-class distance. In this study, the properties of Fisher criterion were extended for QSAR models to define the new distance metrics based on the continuous activity values of compounds with known activities. Then, a semi-supervised feature selection method was proposed based on the combination of Fisher and Laplacian criteria which exploits both compounds with known and unknown activities to select the relevant descriptors. To demonstrate the efficiency of the proposed semi-supervised feature selection method in selecting the relevant descriptors, we applied the method and other feature selection methods on three QSAR data sets such as serine/threonine-protein kinase PLK3 inhibitors, ROCK inhibitors and phenol compounds. The results demonstrated that the QSAR models built on the selected descriptors by the proposed semi-supervised method have better performance than other models. This indicates the efficiency of the proposed method in selecting the relevant descriptors using the compounds with known and unknown activities. The results of this study showed that the compounds with known and unknown activities can be helpful to improve the performance of the combined Fisher and Laplacian based feature selection methods.

  2. Adsorptive removal of hydrophobic organic compounds by carbonaceous adsorbents: a comparative study of waste-polymer-based, coal-based activated carbon, and carbon nanotubes.

    Science.gov (United States)

    Lian, Fei; Chang, Chun; Du, Yang; Zhu, Lingyan; Xing, Baoshan; Liu, Chang

    2012-01-01

    Adsorption of the hydrophobic organic compounds (HOCs) trichloroethylene (TCE), 1,3-dichlorobenzene (DCB), 1,3-dinitrobenzene (DNB) and gamma-hexachlorocyclohexane (HCH) on five different carbonaceous materials was compared. The adsorbents included three polymer-based activated carbons, one coal-based activated carbon (F400) and multiwalled carbon nanotubes (MWNT). The polymer-based activated carbons were prepared using KOH activation from waste polymers: polyvinyl chloride (PVC), polyethyleneterephthalate (PET) and tire rubber (TR). Compared with F400 and MWNT, activated carbons derived from PVC and PET exhibited fast adsorption kinetics and high adsorption capacity toward the HOCs, attributed to their extremely large hydrophobic surface area (2700 m2/g) and highly mesoporous structures. Adsorption of small-sized TCE was stronger on the tire-rubber-based carbon and F400 resulting from the pore-filling effect. In contrast, due to the molecular sieving effect, their adsorption on HCH was lower. MWNT exhibited the lowest adsorption capacity toward HOCs because of its low surface area and characteristic of aggregating in aqueous solution.

  3. Structure Based Virtual Screening Studies to Identify Novel Potential Compounds for GPR142 and Their Relative Dynamic Analysis for Study of Type 2 Diabetes

    Directory of Open Access Journals (Sweden)

    Aman C. Kaushik

    2018-02-01

    Full Text Available GPR142 (G protein receptor 142 is a novel orphan GPCR (G protein coupled receptor belonging to “Class A” of GPCR family and expressed in β cells of pancreas. In this study, we reported the structure based virtual screening to identify the hit compounds which can be developed as leads for potential agonists. The results were validated through induced fit docking, pharmacophore modeling, and system biology approaches. Since, there is no solved crystal structure of GPR142, we attempted to predict the 3D structure followed by validation and then identification of active site using threading and ab initio methods. Also, structure based virtual screening was performed against a total of 1171519 compounds from different libraries and only top 20 best hit compounds were screened and analyzed. Moreover, the biochemical pathway of GPR142 complex with screened compound2 was also designed and compared with experimental data. Interestingly, compound2 showed an increase in insulin production via Gq mediated signaling pathway suggesting the possible role of novel GPR142 agonists in therapy against type 2 diabetes.

  4. Structure Based Virtual Screening Studies to Identify Novel Potential Compounds for GPR142 and Their Relative Dynamic Analysis for Study of Type 2 Diabetes

    Science.gov (United States)

    Kaushik, Aman C.; Kumar, Sanjay; Wei, Dong Q.; Sahi, Shakti

    2018-02-01

    GPR142 (G protein receptor 142) is a novel orphan GPCR (G protein coupled receptor) belonging to ‘Class A’ of GPCR family and expressed in beta cells of pancreas. In this study, we reported the structure based virtual screening to identify the hit compounds which can be developed as leads for potential agonists. The results were validated through induced fit docking, pharmacophore modeling and system biology approaches. Since, there is no solved crystal structure of GPR142, we attempted to predict the 3D structure followed by validation and then identification of active site using threading and ab initio methods. Also, structure based virtual screening was performed against a total of 1171519 compounds from different libraries and only top 20 best hit compounds were screened and analyzed. Moreover, the biochemical pathway of GPR142 complex with screened compound2 was also designed and compared with experimental data. Interestingly, compound2 showed an increase in insulin production via Gq mediated signaling pathway suggesting the possible role of novel GPR142 agonists in therapy against type 2 diabetes.

  5. TiO2–AgCl Based Nanoparticles for Photocatalytic Production of Phenolic Compounds from Lignocellulosic Residues

    DEFF Research Database (Denmark)

    Tsapekos, Panagiotis; Alvarado-Morales, Merlin; Boscaro, Davide

    2018-01-01

    Lignocellulosic biomass residues can be used as an interesting resource for the production of biochemicals or sustainable fuels. In this optic, lignin represents an interesting raw material for the production of chemicals, such as aromatic compounds, or fuels. This can contribute in moving away...... for optimal phenolic compounds production. It was found that the photocatalytic treatment boosted the phenolic production from wheat straw. The efficiency of the process depended on the initial pH and catalyst concentration. Process optimization towards increased phenolic compounds production was performed...... of toxic compounds presented in the catalyst-straw solution and specifically, HNO3 was toxic to methanogenic communities. Hence, to succeed in an efficient biorefinery framework where total phenols and biogas production are combined, the usage of HNO3 for catalyst synthesis should be avoided....

  6. Synthesis and antibacterial activity of novel Pyrazolo [3, 4-B] quinoline based heterocyclic azo compounds and their dyeing performance

    International Nuclear Information System (INIS)

    Thaokar, Sanjay F.; Patel, Dinesh M.; Patel, Manish P.; Patel, Ranjan G.

    2007-01-01

    3-Amino-6-methyl-1H- pyrazolo [3, 4-B] quinoline was synthesized in good yield. Monoazo compounds were prepared using this intermediate as diazo component with various heterocyclic coupling components. All the azo compounds were characterized by their percentage yield, melting point, elemental analysis, UV-visible spectra, IR-spectra and dyeing performance on nylon and polyester fibres and by their antibacterial activity against gram positive and gram negative bacteria. (author)

  7. Preparation of deuterated heterocyclic five-membered ring compounds (furan, thiophene, pyrrole, and derivatives) by base-catalyzed hydrogen isotope exchange with deuterium oxide

    International Nuclear Information System (INIS)

    Heinrich, K.H.; Herrmann, M.; Moebius, G.; Sprinz, H.

    1984-01-01

    Several deuterated heterocyclic compounds of the type of furan,thiophene and pyrrole were prepared by base-catalyzed proton exchange with deuterium oxide at temperatures above 423 K in a closed system. The determination of deuterium and its distribution within the molecules was carried out by mass spectrometry and 1 H nmr spectrometry. (author)

  8. Initiation of explosive conversions in energy-saturated nanoporous silicon-based compounds with fast semiconductor switches and energy-releasing elements

    Science.gov (United States)

    Savenkov, G. G.; Kardo-Sysoev, A. F.; Zegrya, A. G.; Os'kin, I. A.; Bragin, V. A.; Zegrya, G. G.

    2017-10-01

    The first findings concerning the initiation of explosive conversions in energy-saturated nanoporous silicon-based compounds via the electrical explosion of a semiconductor bridge are presented. The obtained results indicate that the energy parameters of an explosive conversion depend on the mass of a combustible agent—namely, nanoporous silicon—and the silicon-doping type.

  9. Multiple testing issues in discriminating compound-related peaks and chromatograms from high frequency noise, spikes and solvent-based nois in LC-MS data sets

    NARCIS (Netherlands)

    Nyangoma, S.O.; Van Kampen, A.A.; Reijmers, T.H.; Govorukhina, N.I; van der Zee, A.G.; Billingham, I.J; Bischoff, Rainer; Jansen, R.C.

    2007-01-01

    Multiple testing issues in discriminating compound-related peaks and chromatograms from high frequency noise, spikes and solvent-based noise in LC-MS data sets.Nyangoma SO, van Kampen AA, Reijmers TH, Govorukhina NI, van der Zee AG, Billingham LJ, Bischoff R, Jansen RC. University of Birmingham.

  10. Spin-canting magnetization in an unusual Co4 cluster-based layer compound from a 2,3-dihydroxyquinoxaline ligand.

    Science.gov (United States)

    Yang, Chen-I; Chuang, Po-Hsiang; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh

    2012-01-16

    The self-assembly of Co(O(2)CPh)(2) with a 2,3-dihydroxyquinoxaline (H(2)dhq) linker has revealed a new two-dimensional cluster-based compound, [Co(4)(OMe)(2)(O(2)CPh)(2)(dhq)(2)(MeOH)(2)](n), which shows spin-canted magnetization and a definite magnetic hysteresis loop.

  11. Photoreceptor spectral sensitivity of the compound eyes of black soldier fly (Hermetia illucens) informing the design of LED-based illumination to enhance indoor reproduction

    NARCIS (Netherlands)

    Oonincx, D.G.A.B.; Volk, N.; Diehl, J.J.E.; Loon, van J.J.A.; Belušič, G.

    2016-01-01

    Mating in the black soldier fly (BSF) is a visually mediated behaviour that under natural conditions occurs in full sunlight. Artificial light conditions promoting mating by BSF were designed based on the spectral characteristics of the compound eye retina. Electrophysiological measurements

  12. Adsorptive removal of hydrophobic organic compounds by carbonaceous adsorbents: A comparative study of waste-polymer-based,coal-based activated carbon, and carbon nanotubes

    Institute of Scientific and Technical Information of China (English)

    Fei Lian; Chun Chang; Yang Du; Lingyan Zhu; Baoshan Xing; Chang Liu

    2012-01-01

    Adsorption of the hydrophobic organic compounds (HOCs) trichloroethylene (TCE),1,3-dichlorobenzene (DCB),1,3-dinitrobenzene (DNB) and γ-hexachlorocyclohexane (HCH) on five different carbonaceous materials was compared.The adsorbents included three polymer-based activated carbons,one coal-based activated carbon (F400) and multiwalled carbon nanotubes (MWNT).The polymerbased activated carbons were prepared using KOH activation from waste polymers:polyvinyl chloride (PVC),polyethyleneterephthalate (PET) and tire rubber (TR).Compared with F400 and MWNT,activated carbons derived from PVC and PET exhibited fast adsorption kinetics and high adsorption capacity toward the HOCs,attributed to their extremely large hydrophobic surface area (2700 m2/g) and highly mesoporous structures.Adsorption of small-sized TCE was stronger on the tire-rubber-based carbon and F400 resulting from the pore-filling effect.In contrast,due to the molecular sieving effect,their adsorption on HCH was lower.MWNT exhibited the lowest adsorption capacity toward HOCs because of its low surface area and characteristic of aggregating in aqueous solution.

  13. A Three-Dimensional Radiation Transfer Model to Evaluate Performance of Compound Parabolic Concentrator-Based Photovoltaic Systems

    Directory of Open Access Journals (Sweden)

    Jingjing Tang

    2018-04-01

    Full Text Available In the past, two-dimensional radiation transfer models (2-D models were widely used to investigate the optical performance of linear compound parabolic concentrators (CPCs, in which the radiation transfer on the cross-section of CPC troughs is considered. However, the photovoltaic efficiency of solar cells depends on the real incidence angle instead of the projection incidence angle, thus 2-D models can’t reasonably evaluate the photovoltaic performance of CPC-based photovoltaic systems (CPVs. In this work, three-dimensional radiation transfer (3-D model within CPC-θa/θe, the CPC with a maximum exit angle θe for radiation within its acceptance angle (θa, is investigated by means of vector algebra, solar geometry and imaging principle of plane mirror, and effects of geometry of CPV-θa/θe on its annual electricity generation are studied. Analysis shows that, as compared to similar photovoltaic (PV panels, the use of CPCs makes the incident angle of solar rays on solar cells increase thus lowers the photovoltaic conversion efficiency of solar cells. Calculations show that, 2-D models can reasonably predict the optical performance of CPVs, but such models always overestimate the photovoltaic performance of CPVs, and even can’t predict the variation trend of annual power output of CPV-θa/θe with θe. Results show that, for full CPV-θa/θe with a given θa, the annual power output increases with θe first and then comes to a halt as θe > 83°, whereas for truncated CPV-θa/θe with a given geometric concentration (Ct, the annual power output decreases with θe.

  14. Preliminary analysis of compound systems based on high temperature fuel cell, gas turbine and Organic Rankine Cycle

    Science.gov (United States)

    Sánchez, D.; Muñoz de Escalona, J. M.; Monje, B.; Chacartegui, R.; Sánchez, T.

    This article presents a novel proposal for complex hybrid systems comprising high temperature fuel cells and thermal engines. In this case, the system is composed by a molten carbonate fuel cell with cascaded hot air turbine and Organic Rankine Cycle (ORC), a layout that is based on subsequent waste heat recovery for additional power production. The work will credit that it is possible to achieve 60% efficiency even if the fuel cell operates at atmospheric pressure. The first part of the analysis focuses on selecting the working fluid of the Organic Rankine Cycle. After a thermodynamic optimisation, toluene turns out to be the most efficient fluid in terms of cycle performance. However, it is also detected that the performance of the heat recovery vapour generator is equally important, what makes R245fa be the most interesting fluid due to its balanced thermal and HRVG efficiencies that yield the highest global bottoming cycle efficiency. When this fluid is employed in the compound system, conservative operating conditions permit achieving 60% global system efficiency, therefore accomplishing the initial objective set up in the work. A simultaneous optimisation of gas turbine (pressure ratio) and ORC (live vapour pressure) is then presented, to check if the previous results are improved or if the fluid of choice must be replaced. Eventually, even if system performance improves for some fluids, it is concluded that (i) R245fa is the most efficient fluid and (ii) the operating conditions considered in the previous analysis are still valid. The work concludes with an assessment about safety-related aspects of using hydrocarbons in the system. Flammability is studied, showing that R245fa is the most interesting fluid also in this regard due to its inert behaviour, as opposed to the other fluids under consideration all of which are highly flammable.

  15. Potent inhibitors of human LAT1 (SLC7A5) transporter based on dithiazole and dithiazine compounds for development of anticancer drugs.

    Science.gov (United States)

    Napolitano, Lara; Scalise, Mariafrancesca; Koyioni, Maria; Koutentis, Panayiotis; Catto, Marco; Eberini, Ivano; Parravicini, Chiara; Palazzolo, Luca; Pisani, Leonardo; Galluccio, Michele; Console, Lara; Carotti, Angelo; Indiveri, Cesare

    2017-11-01

    The LAT1 transporter is acknowledged as a pharmacological target of tumours since it is strongly overexpressed in many human cancers. The purpose of this work was to find novel compounds exhibiting potent and prolonged inhibition of the transporter. To this aim, compounds based on dithiazole and dithiazine scaffold have been screened in the proteoliposome experimental model. Inhibition was tested on the antiport catalysed by hLAT1 as transport of extraliposomal [ 3 H]histidine in exchange with intraliposomal histidine. Out of 59 compounds tested, 8 compounds, showing an inhibition higher than 90% at 100µM concentration, were subjected to dose-response analysis. Two of them exhibited IC 50 lower than 1µM. Inhibition kinetics, performed on the two best inhibitors, indicated a mixed type of inhibition with respect to the substrate. Furthermore, inhibition of the transporter was still present after removal of the compounds from the reaction mixture, but was reversed on addition of dithioerythritol, a S-S reducing agent, indicating the formation of disulfide(s) between the compounds and the protein. Molecular docking of the two best inhibitors on the hLAT1 homology structural model, highlighted interaction with the substrate binding site and formation of a covalent bond with the residue C407. Indeed, the inhibition was impaired in the hLAT1 mutant C407A confirming the involvement of that Cys residue. Treatment of SiHa cells expressing hLAT1 at relatively high level, with the two most potent inhibitors led to cell death which was not observed after treatment with a compound exhibiting very poor inhibitory effect. Copyright © 2017 Elsevier Inc. All rights reserved.

  16. Electron and phonon properties of 25 A-15 superconductors obtained from heat capacity measurements

    International Nuclear Information System (INIS)

    Junod, A.

    1982-01-01

    We review 25 specific heat measurements performed in Geneva on binary and pseudo-binary A-15 compounds. The rather extended temperature range allows us to make reliable estimates of several moments of the phonon spectrum which are required in the theory of superconductivity. The Tsub(c) expression of Allen and Dynes can then be used consistently to estimate the microscopic parameters lambda, eta, Nsub(bs) (Esub(F)), etc. The broad range of values reviewed permits to establish significant correlations between the parameters in stoichiometric and ordered compounds. (orig.)

  17. Multipurpose Compound

    Science.gov (United States)

    1983-01-01

    Specially formulated derivatives of an unusual basic compound known as Alcide may be the answer to effective treatment and prevention of the disease bovine mastitis, a bacterial inflammation of a cow's mammary gland that results in loss of milk production and in extreme cases, death. Manufactured by Alcide Corporation the Alcide compound has killed all tested bacteria, virus and fungi, shortly after contact, with minimal toxic effects on humans or animals. Alcide Corporation credits the existence of the mastitis treatment/prevention products to assistance provided the company by NERAC, Inc.

  18. Patterns and Meanings of English Words through Word Formation Processes of Acronyms, Clipping, Compound and Blending Found in Internet-Based Media

    Directory of Open Access Journals (Sweden)

    Rio Rini Diah Moehkardi

    2017-02-01

    Full Text Available This research aims to explore the word-formation process in English new words found in the internet-based media through acronym, compound,  clipping and blending and their meanings. This study applies Plag’s (2002 framework of acronym and compound; Jamet’s (2009 framework of clipping, and Algeo’s framework (1977 in Hosseinzadeh  (2014 for blending. Despite the  formula established in each respective framework,  there could be occurrences  of novelty and modification on how words are formed and  how meaning developed in  the newly formed words. The research shows that well accepted acronyms can become real words by taking lower case and affixation. Some acronyms initialized non-lexical words, used non initial letters, and used letters and numbers that pronounced the same with the words they represent. Compounding also includes numbers as the element member of the compound. The nominal nouns are likely to have metaphorical and idiomatic meanings. Some compounds evolve to new and more specific meaning. The study also finds that back-clipping is the most dominant clipping. In blending, the sub-category clipping of blending, the study finds out that when clipping takes place, the non-head element is back-clipped and the head is fore-clipped.

  19. A Non-lethal water-based removal-reapplication technique for behavioral analysis of cuticular compounds of ants.

    Science.gov (United States)

    Roux, Olivier; Martin, Jean-Michel; Ghomsi, Nathan Tene; Dejean, Alain

    2009-08-01

    Interspecific relationships among insects are often mediated by chemical cues, including non-volatile cuticular compounds. Most of these compounds are hydrocarbons that necessitate the use of solvents for their extraction, identification, and manipulation during behavioral assays. The toxicity of these solvents often precludes the removal and reapplication of hydrocarbons from and to live insects. As a consequence, dummies often are used in behavioral assays, but their passivity can bias the behavior of the responding insects. To overcome these limitations, we propose a method where cuticular compounds are extracted from live ants by placing them into glass vials half-filled with tepid water (ca. 34 degrees C) and vigorously shaking the vials to form an emulsion whose supernatant can be analyzed and/or reapplied to other ants. We demonstrate that cuticular compounds can be extracted from workers of the red fire ant, Solenopsis saevissima, and reapplied to the cuticle of workers from a sympatric species, Camponotus blandus (both Hymenoptera: Formicidae), while keeping the ants alive. Gas chromatographic-mass spectrometric analysis and behavioral assays were used to confirm the successful transfer of the behaviorally active compounds.

  20. FP-LAPW based investigation of structural, electronic and mechanical properties of CePb{sub 3} intermetallic compound

    Energy Technology Data Exchange (ETDEWEB)

    Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com [Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal 462002 (India); Abraham, Jisha Annie, E-mail: disisjisha@yahoo.com [Department of Physics, National Defence Academy, Pune 411023 (India); Sanyal, Sankar P., E-mail: sps.physicsbu@gmail.com [Department of Physics, Barkatullah University, Bhopal 462026 (India)

    2015-08-28

    A theoretical study of structural, electronic, elastic and mechanical properties of CePb{sub 3} intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within the three different forms of generalized gradient approximation (GGA) and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. We have calculated three independent second order elastic constants (C{sub 11}, C{sub 12} and C{sub 44}), which has not been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchy's pressure (C{sub 11}-C{sub 12}). The mechanical properties such as Young's modulus, shear modulus, anisotropic ratio, Poison's ratio have been calculated for the first time using the Voigt–Reuss–Hill (VRH) averaging scheme. The average sound velocities (v{sub m}), density (ρ) and Debye temperature (θ{sub D}) of this compound are also estimated from the elastic constants.

  1. Chemomics-based marker compounds mining and mimetic processing for exploring chemical mechanisms in traditional processing of herbal medicines, a continuous study on Rehmanniae Radix.

    Science.gov (United States)

    Zhou, Li; Xu, Jin-Di; Zhou, Shan-Shan; Shen, Hong; Mao, Qian; Kong, Ming; Zou, Ye-Ting; Xu, Ya-Yun; Xu, Jun; Li, Song-Lin

    2017-12-29

    Exploring processing chemistry, in particular the chemical transformation mechanisms involved, is a key step to elucidate the scientific basis in traditional processing of herbal medicines. Previously, taking Rehmanniae Radix (RR) as a case study, the holistic chemome (secondary metabolome and glycome) difference between raw and processed RR was revealed by integrating hyphenated chromatographic techniques-based targeted glycomics and untargeted metabolomics. Nevertheless, the complex chemical transformation mechanisms underpinning the holistic chemome variation in RR processing remain to be extensively clarified. As a continuous study, here a novel strategy by combining chemomics-based marker compounds mining and mimetic processing is proposed for further exploring the chemical mechanisms involved in herbal processing. First, the differential marker compounds between raw and processed herbs were rapidly discovered by untargeted chemomics-based mining approach through multivariate statistical analysis of the chemome data obtained by integrated metabolomics and glycomics analysis. Second, the marker compounds were mimetically processed under the simulated physicochemical conditions as in the herb processing, and the final reaction products were chemically characterized by targeted chemomics-based mining approach. Third, the main chemical transformation mechanisms involved were clarified by linking up the original marker compounds and their mimetic processing products. Using this strategy, a set of differential marker compounds including saccharides, glycosides and furfurals in raw and processed RR was rapidly found, and the major chemical mechanisms involved in RR processing were elucidated as stepwise transformations of saccharides (polysaccharides, oligosaccharides and monosaccharides) and glycosides (iridoid glycosides and phenethylalcohol glycosides) into furfurals (glycosylated/non-glycosylated hydroxymethylfurfurals) by deglycosylation and/or dehydration. The

  2. Integrated HPTLC-based Methodology for the Tracing of Bioactive Compounds in Herbal Extracts Employing Multivariate Chemometrics. A Case Study on Morus alba.

    Science.gov (United States)

    Chaita, Eliza; Gikas, Evagelos; Aligiannis, Nektarios

    2017-03-01

    In drug discovery, bioassay-guided isolation is a well-established procedure, and still the basic approach for the discovery of natural products with desired biological properties. However, in these procedures, the most laborious and time-consuming step is the isolation of the bioactive constituents. A prior identification of the compounds that contribute to the demonstrated activity of the fractions would enable the selection of proper chromatographic techniques and lead to targeted isolation. The development of an integrated HPTLC-based methodology for the rapid tracing of the bioactive compounds during bioassay-guided processes, using multivariate statistics. Materials and Methods - The methanol extract of Morus alba was fractionated employing CPC. Subsequently, fractions were assayed for tyrosinase inhibition and analyzed with HPTLC. PLS-R algorithm was performed in order to correlate the analytical data with the biological response of the fractions and identify the compounds with the highest contribution. Two methodologies were developed for the generation of the dataset; one based on manual peak picking and the second based on chromatogram binning. Results and Discussion - Both methodologies afforded comparable results and were able to trace the bioactive constituents (e.g. oxyresveratrol, trans-dihydromorin, 2,4,3'-trihydroxydihydrostilbene). The suggested compounds were compared in terms of R f values and UV spectra with compounds isolated from M. alba using typical bioassay-guided process. Chemometric tools supported the development of a novel HPTLC-based methodology for the tracing of tyrosinase inhibitors in M. alba extract. All steps of the experimental procedure implemented techniques that afford essential key elements for application in high-throughput screening procedures for drug discovery purposes. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

  3. Unprecedented Hexanuclear Cobalt(II Nonsymmetrical Salamo-Based Coordination Compound: Synthesis, Crystal Structure, and Photophysical Properties

    Directory of Open Access Journals (Sweden)

    Zong-Li Ren

    2018-03-01

    Full Text Available A novel hexanuclear Co(II coordination compound with a nonsymmetrical Salamo-type bisoxime ligandH4L, namely [{Co3(HL(MeO(MeOH2(OAc2}2]·2MeOH, was prepared and characterized by elemental analyses, UV–vis, IR and fluorescence spectra, and X-ray single-crystal diffraction analysis. Each Co(II is hexacoordinated, and possesses a distorted CoO6 or CoO4N2 octahedrons. The Co(II coordination compound possesses a self-assembled infinite 2D supramolecular structure with the help of the intermolecular C–H···O interactions. Meanwhile, the photophysical properties of the Co(II coordination compound were studied.

  4. Large reversible magnetostrictive effect of MnCoSi-based compounds prepared by high-magnetic-field solidification

    Science.gov (United States)

    Hu, Q. B.; Hu, Y.; Zhang, S.; Tang, W.; He, X. J.; Li, Z.; Cao, Q. Q.; Wang, D. H.; Du, Y. W.

    2018-01-01

    The MnCoSi compound is a potential magnetostriction material since the magnetic field can drive a metamagnetic transition from an antiferromagnetic phase to a high magnetization phase in it, which accompanies a large lattice distortion. However, a large driving magnetic field, magnetic hysteresis, and poor mechanical properties seriously hinder its application for magnetostriction. By substituting Fe for Mn and introducing vacancies of the Mn element, textured and dense Mn0.97Fe0.03CoSi and Mn0.88CoSi compounds are prepared through a high-magnetic-field solidification approach. As a result, large room-temperature and reversible magnetostriction effects are observed in these compounds at a low magnetic field. The origin of this large magnetostriction effect and potential applications are discussed.

  5. Role of 3d electrons in formation of ionic-covalent bonds in II-VI based ternary compounds

    International Nuclear Information System (INIS)

    Lawniczak-Jablonska, K.; Iwanowski, R.J.; Perera, R.C.C.

    1997-01-01

    In the II-VI compounds doped with transition metals (diluted magnetic semiconductors) a substitution of cation by the introduced magnetic ion leads to hybridization of its 3d states with the sp states of the host semiconductor. The degree of hybridization of the 3d states and its interaction with the host material band states has been a subject of numerous discussions. Inner shell absorption spectroscopy provides very useful means of electronic structure analysis in a wide variety of systems. Due to its selectivity for atomic species and the selection rules for electron transitions, the soft X-ray absorption technique offers quite unique opportunity to measure directly the site-selective local density of the unoccupied d states in the compounds studied. Results are reported for ZnS compounds with Mn, Fe, Co or Ni substitutions for Zn

  6. Polymer compound

    NARCIS (Netherlands)

    1995-01-01

    A Polymer compound comprising a polymer (a) that contains cyclic imidesgroups and a polymer (b) that contains monomer groups with a 2,4-diamino-1,3,5-triazine side group. According to the formula (see formula) whereby themole percentage ratio of the cyclic imides groups in the polymer compoundwith

  7. Mesoionic Compounds

    Indian Academy of Sciences (India)

    Organic Chemistry. Kamatak University,. Dharwad. Her research interests are synthesis, reactions and synthetic utility of sydnones. She is currently working on electrochemical and insecticidal/antifungal activities for some of these compounds. Keywords. Aromaticity, mesoionic hetero- cycles, sydnones, tandem re- actions.

  8. Particle size distribution of aerosols sprayed from household hand-pump sprays containing fluorine-based and silicone-based compounds.

    Science.gov (United States)

    Kawakami, Tsuyoshi; Isama, Kazuo; Ikarashi, Yoshiaki

    2015-01-01

    Japan has published safety guideline on waterproof aerosol sprays. Furthermore, the Aerosol Industry Association of Japan has adopted voluntary regulations on waterproof aerosol sprays. Aerosol particles of diameter less than 10 µm are considered as "fine particles". In order to avoid acute lung injury, this size fraction should account for less than 0.6% of the sprayed aerosol particles. In contrast, the particle size distribution of aerosols released by hand-pump sprays containing fluorine-based or silicone-based compounds have not been investigated in Japan. Thus, the present study investigated the aerosol particle size distribution of 16 household hand-pump sprays. In 4 samples, the ratio of fine particles in aerosols exceeded 0.6%. This study confirmed that several hand-pump sprays available in the Japanese market can spray fine particles. Since the hand-pump sprays use water as a solvent and their ingredients may be more hydrophilic than those of aerosol sprays, the concepts related to the safety of aerosol-sprays do not apply to the hand pump sprays. Therefore, it may be required for the hand-pump spray to develop a suitable method for evaluating the toxicity and to establish the safety guideline.

  9. Projection-type X-ray microscope based on a spherical compound refractive X-ray lens

    OpenAIRE

    Dudchik, Yu. I.; Gary, C. K.; Park, H.; Pantell, R. H.; Piestrup, M. A.

    2007-01-01

    New projection- type X-ray microscope with a compound refractive lens as the optical element is presented. The microscope consists of an X-ray source that is 1-2 mm in diameter, compound X-ray lens and X-ray camera that are placed in-line to satisfy the lens formula. The lens forms an image of the X-ray source at camera sensitive plate. An object is placed between the X-ray source and the lens as close as possible to the source, and the camera shows a shadow image of the object. Spatial resol...

  10. Vacuum brazing of TiAl48Cr2Nb2 casting alloys based on TiAl (γ intermetallic compound

    Directory of Open Access Journals (Sweden)

    Z. Mirski

    2010-01-01

    Full Text Available A growing interest in modern engineering materials characterised by increasingly better operational parameters combined with a necessity to obtain joints of such materials representing good operation properties create important research and technological problems of today. These issues include also titanium joints or joints of titanium alloys based on intermetallic compounds. Brazing is one of the basic and sometimes even the only available welding method used for joining the aforesaid materials in production of various systems, heat exchangers and, in case of titanium alloys based on intermetallic compounds, turbine elements and space shuttle plating etc. This article presents the basic physical and chemical properties as well as the brazability of alloys based on intermetallic compounds. The work also describes the principle and mechanisms of diffusion-brazed joint formation as well as reveals the results of metallographic and strength tests involving diffusion-welded joints of TiAl48Cr3Nb2 casting alloy based on TiAl (γ phase with the use of sandwich-type layers of silver-based parent metal (grade B- Ag72Cu-780 (AG 401 and copper (grade CF032A. Structural examination was performed by means of light microscopy, scanning electron microscope (SEM and energy dispersion spectrometer (EDS. Furthermore, the article reveals the results of shear strength tests involving the aforementioned joints.

  11. Preparation and studying acid - base properties of the compound a -mono thiosemicarbazide isatin-5-Sodium sulfonate (α-MTI-5-SO3Na)

    International Nuclear Information System (INIS)

    Al-Azrak, A.

    2015-01-01

    This research aims to prepare organic compounds containing functional groups and have analytical properties to use as analytical reagents for determination of metal ions by spectrophotometric methods as acid-base indicators and as indicators for metal ions in EDTA titrations in this paper was prepared the compound ((α-mono thiosemicarbazide isatien -5-sodium sulfonate) it showed analytical properties and significant practical applications this compound has in acidic medium yellow color while in the basic medium sharply changes its color to red color the value of pKa of this compound has been calculated by spectrophotometric method and was equal to (8.860±0.054) the pH transition range was between (8.20 to 9.8) the indicator was used for determination the end point of the titration standard samples of solution (0.1M, NaOH) with standard solution of 0.1M, HCI, and in titration standard samples of solution (0.1M, CH 3 COOH) with standard solution of 0.1M NaOH the results were compared with the results obtained by reference titrimetric methods the statistical treatment for allresults shows that the end point determination using acid - base ((α-MTI-5-SO 3 Na) is the most accurate. (author)

  12. Synthesis, biological evaluation and molecular modeling of a novel series of 7-azaindole based tri-heterocyclic compounds as potent CDK2/Cyclin E inhibitors.

    Science.gov (United States)

    Baltus, Christine B; Jorda, Radek; Marot, Christophe; Berka, Karel; Bazgier, Václav; Kryštof, Vladimír; Prié, Gildas; Viaud-Massuard, Marie-Claude

    2016-01-27

    From four molecules, inspired by the structural features of fascaplysin, with an interesting potential to inhibit cyclin-dependent kinases (CDKs), we designed a new series of tri-heterocyclic derivatives based on 1H-pyrrolo[2,3-b]pyridine (7-azaindole) and triazole heterocycles. Using a Huisgen type [3 + 2] cycloaddition as the convergent key step, 24 derivatives were synthesized and their biological activities were evaluated. Comparative molecular field analysis (CoMFA), based on three-dimensional quantitative structure-activity relationship (3D-QSAR) studies, was conducted on a series of 30 compounds from the literature with high to low known inhibitory activity towards CDK2/cyclin E and was validated by a test set of 5 compounds giving satisfactory predictive r(2) value of 0.92. Remarkably, it also gave a good prediction of pIC50 for our tri-heterocyclic series which reinforce the validation of this model for the pIC50 prediction of external set compounds. The most promising compound, 43, showed a micro-molar range inhibitory activity against CDK2/cyclin E and also an antiproliferative and proapoptotic activity against a panel of cancer cell lines. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

  13. Highly effective degradation of selected groups of organic compounds by cavitation based AOPs under basic pH conditions.

    Science.gov (United States)

    Gągol, Michał; Przyjazny, Andrzej; Boczkaj, Grzegorz

    2018-07-01

    Cavitation has become on the most often applied methods in a number of industrial technologies. In the case of oxidation of organic pollutants occurring in the aqueous medium, cavitation forms the basis of numerous advanced oxidation processes (AOPs). This paper presents the results of investigations on the efficiency of oxidation of the following groups of organic compounds: organosulfur, nitro derivatives of benzene, BTEX, and phenol and its derivatives in a basic model effluent using hydrodynamic and acoustic cavitation combined with external oxidants, i.e., hydrogen peroxide, ozone and peroxone. The studies revealed that the combination of cavitation with additional oxidants allows 100% oxidation of the investigated model compounds. However, individual treatments differed with respect to the rate of degradation. Hydrodynamic cavitation aided by peroxone was found to be the most effective treatment (100% oxidation of all the investigated compounds in 60 min). When using hydrodynamic and acoustic cavitation alone, the effectiveness of oxidation was diversified. Under these conditions, nitro derivatives of benzene and phenol and its derivatives were found to be resistant to oxidation. In addition, hydrodynamic cavitation was found to be more effective in degradation of model compounds than acoustic cavitation. The results of investigations presented in this paper compare favorably with the investigations on degradation of organic contaminants using AOPs under conditions of basic pH published thus far. Copyright © 2018 Elsevier B.V. All rights reserved.

  14. Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries.

    Science.gov (United States)

    Schuster, Daniela; Nashev, Lyubomir G; Kirchmair, Johannes; Laggner, Christian; Wolber, Gerhard; Langer, Thierry; Odermatt, Alex

    2008-07-24

    17Beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1) plays a pivotal role in the local synthesis of the most potent estrogen estradiol. Its expression is a prognostic marker for the outcome of patients with breast cancer and inhibition of 17beta-HSD1 is currently under consideration for breast cancer prevention and treatment. We aimed to identify nonsteroidal 17beta-HSD1 inhibitor scaffolds by virtual screening with pharmacophore models built from crystal structures containing steroidal compounds. The most promising model was validated by comparing predicted and experimentally determined inhibitory activities of several flavonoids. Subsequently, a virtual library of nonsteroidal compounds was screened against the 3D pharmacophore. Analysis of 14 selected compounds yielded four that inhibited the activity of human 17beta-HSD1 (IC 50 below 50 microM). Specificity assessment of identified 17beta-HSD1 inhibitors emphasized the importance of including related short-chain dehydrogenase/reductase (SDR) members to analyze off-target effects. Compound 29 displayed at least 10-fold selectivity over the related SDR enzymes tested.

  15. Inclusion Compound Based Approach to Forming Arrays of Artificial Dipolar Molecular Rotors: A Search for Optimal Rotor Structures

    Czech Academy of Sciences Publication Activity Database

    Kobr, L.; Zhao, K.; Shen, X.; Shoemaker, R. K.; Rogers, C. T.; Michl, Josef

    2013-01-01

    Roč. 25, č. 3 (2013), s. 443-448 ISSN 0935-9648 EU Projects: European Commission(XE) 227756 - DIPOLAR ROTOR ARRAY Grant - others:NSF(US) CHE 0848663 Institutional support: RVO:61388963 Keywords : inclusion compounds * molecular rotors * ferroelectricity * two-dimensional arrays Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 15.409, year: 2013

  16. Toxic effects of copper-based nanoparticles or compounds to lettuce (Lactuca sativa) and alfalfa (Medicago sativa).

    Science.gov (United States)

    Hong, Jie; Rico, Cyren M; Zhao, Lijuan; Adeleye, Adeyemi S; Keller, Arturo A; Peralta-Videa, Jose R; Gardea-Torresdey, Jorge L

    2015-01-01

    The increased production and use of nanoparticles (NPs) has generated concerns about their impact on living organisms. In this study, nCu, bulk Cu, nCuO, bulk CuO, Cu(OH)2 (CuPRO 2005, Kocide 3000), and CuCl2 were exposed for 15 days to 10 days-old hydroponically grown lettuce (Lactuca sativa) and alfalfa (Medicago sativa). Each compound was applied at 0, 5, 10, and 20 mg L(-1). At harvest, we measured the size of the plants and determined the concentration of Cu, macro and microelements by using ICP-OES. Catalase and ascorbate peroxidase activity was also determined. Results showed that all Cu NPs/compounds reduced the root length by 49% in both plant species. All Cu NPs/compounds increased Cu, P, and S (>100%, >50%, and >20%, respectively) in alfalfa shoots and decreased P and Fe in lettuce shoot (>50% and >50%, respectively, excluding Fe in CuCl2 treatment). Biochemical assays showed reduced catalase activity in alfalfa (root and shoot) and increased ascorbate peroxidase activity in roots of both plant species. Results suggest that Cu NPs/compounds not only reduced the size of the plants but altered nutrient content and enzyme activity in both plant species.

  17. Simultaneous Activation of Iron- and Thiol-Based Sensor-Regulator Systems by Redox-Active Compounds.

    Science.gov (United States)

    Lee, Kang-Lok; Yoo, Ji-Sun; Oh, Gyeong-Seok; Singh, Atul K; Roe, Jung-Hye

    2017-01-01

    Bacteria in natural habitats are exposed to myriad redox-active compounds (RACs), which include producers of reactive oxygen species (ROS) and reactive electrophile species (RES) that alkylate or oxidize thiols. RACs can induce oxidative stress in cells and activate response pathways by modulating the activity of sensitive regulators. However, the effect of a certain compound on the cell has been investigated primarily with respect to a specific regulatory pathway. Since a single compound can exert multiple chemical effects in the cell, its effect can be better understood by time-course monitoring of multiple sensitive regulatory pathways that the compound induces. We investigated the effect of representative RACs by monitoring the activity of three sensor-regulators in the model actinobacterium Streptomyces coelicolor ; SoxR that senses reactive compounds directly through oxidation of its [2Fe-2S] cluster, CatR/PerR that senses peroxides through bound iron, and an anti-sigma factor RsrA that senses RES via disulfide formation. The time course and magnitude of induction of their target transcripts were monitored to predict the chemical activities of each compound in S. coelicolor . Phenazine methosulfate (PMS) was found to be an effective RAC that directly activated SoxR and an effective ROS-producer that induced CatR/PerR with little thiol-perturbing activity. p -Benzoquinone was an effective RAC that directly activated SoxR, with slower ROS-producing activity, and an effective RES that induced the RsrA-SigR system. Plumbagin was an effective RAC that activated SoxR, an effective ROS-producer, and a less agile but effective RES. Diamide was an RES that effectively formed disulfides and a weak RAC that activated SoxR. Monobromobimane was a moderately effective RES and a slow producer of ROS. Interestingly, benzoquinone induced the SigR system by forming adducts on cysteine thiols in RsrA, revealing a new pathway to modulate RsrA activity. Overall, this study showed

  18. Comparison of Multiple Linear Regressions and Neural Networks based QSAR models for the design of new antitubercular compounds.

    Science.gov (United States)

    Ventura, Cristina; Latino, Diogo A R S; Martins, Filomena

    2013-01-01

    The performance of two QSAR methodologies, namely Multiple Linear Regressions (MLR) and Neural Networks (NN), towards the modeling and prediction of antitubercular activity was evaluated and compared. A data set of 173 potentially active compounds belonging to the hydrazide family and represented by 96 descriptors was analyzed. Models were built with Multiple Linear Regressions (MLR), single Feed-Forward Neural Networks (FFNNs), ensembles of FFNNs and Associative Neural Networks (AsNNs) using four different data sets and different types of descriptors. The predictive ability of the different techniques used were assessed and discussed on the basis of different validation criteria and results show in general a better performance of AsNNs in terms of learning ability and prediction of antitubercular behaviors when compared with all other methods. MLR have, however, the advantage of pinpointing the most relevant molecular characteristics responsible for the behavior of these compounds against Mycobacterium tuberculosis. The best results for the larger data set (94 compounds in training set and 18 in test set) were obtained with AsNNs using seven descriptors (R(2) of 0.874 and RMSE of 0.437 against R(2) of 0.845 and RMSE of 0.472 in MLRs, for test set). Counter-Propagation Neural Networks (CPNNs) were trained with the same data sets and descriptors. From the scrutiny of the weight levels in each CPNN and the information retrieved from MLRs, a rational design of potentially active compounds was attempted. Two new compounds were synthesized and tested against M. tuberculosis showing an activity close to that predicted by the majority of the models. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

  19. Structure of the Francisella response regulator QseB receiver domain, and characterization of QseB inhibition by antibiofilm 2-aminoimidazole-based compounds: Inhibition of response regulator QseB by antibiofilm compounds

    Energy Technology Data Exchange (ETDEWEB)

    Milton, Morgan E.; Allen, C. Leigh; Feldmann, Erik A.; Bobay, Benjamin G.; Jung, David K.; Stephens, Matthew D.; Melander, Roberta J.; Theisen, Kelly E.; Zeng, Daina; Thompson, Richele J.; Melander, Christian; Cavanagh, John (NCSU)

    2017-08-16

    With antibiotic resistance increasing at alarming rates, targets for new antimicrobial therapies must be identified. A particularly promising target is the bacterial two-component system. Two-component systems allow bacteria to detect, evaluate and protect themselves against changes in the environment, such as exposure to antibiotics and also to trigger production of virulence factors. Drugs that target the response regulator portion of two-component systems represent a potent new approach so far unexploited. Here, we focus efforts on the highly virulent bacterium Francisella tularensis tularensis. Francisella contains only three response regulators, making it an ideal system to study. In this study, we initially present the structure of the N-terminal domain of QseB, the response regulator responsible for biofilm formation. Subsequently, using binding assays, computational docking and cellular studies, we show that QseB interacts with2-aminoimidazole based compounds that impede its function. This information will assist in tailoring compounds to act as adjuvants that will enhance the effect of antibiotics.

  20. Compound odontoma

    Directory of Open Access Journals (Sweden)

    Monica Yadav

    2012-01-01

    Full Text Available Odontomas have been extensively reported in the dental literature, and the term refers to tumors of odontogenic origin. Though the exact etiology is still unknown, the postulated causes include: local trauma, infection, inheritance and genetic mutation. The majority of the lesions are asymptomatic; however, may be accompanied with pain and swelling as secondary complaints in some cases. Here, we report a case of a compound odontome in a 14 year old patient.

  1. MCX based solid phase extraction combined with liquid chromatography tandem mass spectrometry for the simultaneous determination of 31 endocrine-disrupting compounds in surface water of Shanghai.

    Science.gov (United States)

    Zhang, Hong-Chang; Yu, Xue-jun; Yang, Wen-chao; Peng, Jin-feng; Xu, Ting; Yin, Da-Qiang; Hu, Xia-lin

    2011-10-15

    A novel analytical method employing MCX (mixed-mode cationic exchange) based solid phase extraction (SPE) coupled with liquid chromatography tandem mass spectrometry (LC-MS/MS) was developed to detect 31 endocrine-disrupting compounds (EDCs) in surface water samples simultaneously. The target EDCs belong to five classes, including seven estrogens, eight androgens, six progesterones, five adrenocortical hormones and five industrial compounds. In order to simultaneously concentrate the target EDCs and eliminate matrix interferences in the water samples, MCX SPE cartridges were employed for SPE, and then followed by a simple and highly efficient three-step sequential elution procedure. Two electrospray ionization (ESI) detection modes, positive (ESI+) and (ESI-), were optimized for HPLC-MS/MS analysis to obtain the highest sensitivity for all the EDCs. The limits of detection (LODs) were 0.02-1.9 ng L(-1), which are lower than or comparable to these reported in references. Wide linear ranges (LOD-100 ng L(-1) for ESI+ mode, and LOD-200 ng L(-1) for ESI- mode) were obtained with determination coefficients (R(2)) higher than 0.99 for all the compounds. With five internal standards, good recoveries (84.4-103.0%) of all the target compounds were obtained in selected surface water samples. The developed method was successfully applied to investigate the EDCs occurrence in the surface water of Shanghai by analyzing surface water samples from 11 sites. The results showed that nearly all the target compounds (30 in 31) were present in the surface water samples of Shanghai, of which three industrial compounds (4-t-OP, BPA, and BPF) showed the highest concentrations (median concentrations were 11.88-23.50 ng L(-1)), suggesting that industrial compounds were the dominating EDCs in the surface water of Shanghai, and much more attention should be paid on these compounds. Our present research demonstrated that SPE with MCX cartridges combined with HPLC-MS/MS was convenient

  2. Cost and quality effectiveness of objective-based and statistically-based quality control for volatile organic compounds analyses of gases

    International Nuclear Information System (INIS)

    Bennett, J.T.; Crowder, C.A.; Connolly, M.J.

    1994-01-01

    Gas samples from drums of radioactive waste at the Department of Energy (DOE) Idaho National Engineering Laboratory are being characterized for 29 volatile organic compounds to determine the feasibility of storing the waste in DOE's Waste Isolation Pilot Plant (WIPP) in Carlsbad, New Mexico. Quality requirements for the gas chromatography (GC) and GC/mass spectrometry chemical methods used to analyze the waste are specified in the Quality Assurance Program Plan for the WIPP Experimental Waste Characterization Program. Quality requirements consist of both objective criteria (data quality objectives, DQOs) and statistical criteria (process control). The DQOs apply to routine sample analyses, while the statistical criteria serve to determine and monitor precision and accuracy (P ampersand A) of the analysis methods and are also used to assign upper confidence limits to measurement results close to action levels. After over two years and more than 1000 sample analyses there are two general conclusions concerning the two approaches to quality control: (1) Objective criteria (e.g., ± 25% precision, ± 30% accuracy) based on customer needs and the usually prescribed criteria for similar EPA- approved methods are consistently attained during routine analyses. (2) Statistical criteria based on short term method performance are almost an order of magnitude more stringent than objective criteria and are difficult to satisfy following the same routine laboratory procedures which satisfy the objective criteria. A more cost effective and representative approach to establishing statistical method performances criteria would be either to utilize a moving average of P ampersand A from control samples over a several month time period or to determine within a sample variation by one-way analysis of variance of several months replicate sample analysis results or both. Confidence intervals for results near action levels could also be determined by replicate analysis of the sample in

  3. Nuclear quadrupole resonance of 93Nb in ternary phases on the bases of Nb3Al compound

    International Nuclear Information System (INIS)

    Matukhin, V.L.; Safin, I.A.; Shamraj, V.F.

    1980-01-01

    Results of investigations into concentration dependences of 93 Nb spectrum parameters of nuclear quadrupole resonance (n.g.r.) (frequencies of n.g.r. transitions, rates of nuclear spin - lattice relaxation R) in triple phases which appear as a result of Nb 3 Al compound alloying with Zr, Ga, Sn, are presented. Nb 3 Al alloying with gallium does not considerably change the R value (R-rate of nuclear spin - lattice relaxation, while alloying with zirconium decreases it to a noticeable extent. It is 30% less in the triple phase than in the Nb 3 Al compound. R alterations, frequency reduction in the 93 Nb n.q.r. spectrum and the decrease of constant of the quadrupole bond point to the alteration of the spatial electron distribution around a niobium atom during alloying [ru

  4. Synthesis of nanoscale layers of heteropoly compounds based on molybdophosphoric acid by ion lamination on the silica surface

    International Nuclear Information System (INIS)

    Gulina, L.B.; Tolstoj, V.P.

    2004-01-01

    Nanolayers of iso- and heteropolycompound of the composition Zr 2.6 (OH) x PMo 8.0 Sn 1.9 O y · nH 2 O were synthesized by the method of ion lamination during successive treatment of quartz substrate by water solutions of reduced molybdophosphoric acid and zirconium acetate. The compounds prepared were characterized by the methods of electronic, IR and X-ray photoelectron spectroscopy. It was shown that heating of the compounds in the air at 200-400 deg C involves removal of water molecules from the layer, Mo 5+ oxidation to Mo 6+ and formation of chemical bonds Mo-O-Zr and Mo-O-Sn [ru

  5. Electronic computer prediction of properties of binary refractory transition metal compounds on the base of their simplificated electronic structure

    International Nuclear Information System (INIS)

    Kutolin, S.A.; Kotyukov, V.I.

    1979-01-01

    An attempt is made to obtain calculation equations of macroscopic physico-chemical properties of transition metal refractory compounds (density, melting temperature, Debye characteristic temperature, microhardness, standard formation enthalpy, thermo-emf) using the method of the regression analysis. Apart from the compound composition the argument of the regression equation is the distribution of electron bands of d-transition metals, created by the energy electron distribution in the simplified zone structure of transition metals and approximated by Chebishev polynoms, by the position of Fermi energy on the map of distribution of electron band energy depending upon the value of quasi-impulse, multiple to the first, second and third Brillouin zone for transition metals. The maximum relative error of the regressions obtained as compared with the literary data is 15-20 rel.%

  6. Generation of standard gas mixtures of halogenated, aliphatic, and aromatic compounds and prediction of the individual output rates based on molecular formula and boiling point.

    Science.gov (United States)

    Thorenz, Ute R; Kundel, Michael; Müller, Lars; Hoffmann, Thorsten

    2012-11-01

    In this work, we describe a simple diffusion capillary device for the generation of various organic test gases. Using a set of basic equations the output rate of the test gas devices can easily be predicted only based on the molecular formula and the boiling point of the compounds of interest. Since these parameters are easily accessible for a large number of potential analytes, even for those compounds which are typically not listed in physico-chemical handbooks or internet databases, the adjustment of the test gas source to the concentration range required for the individual analytical application is straightforward. The agreement of the predicted and measured values is shown to be valid for different groups of chemicals, such as halocarbons, alkanes, alkenes, and aromatic compounds and for different dimensions of the diffusion capillaries. The limits of the predictability of the output rates are explored and observed to result in an underprediction of the output rates when very thin capillaries are used. It is demonstrated that pressure variations are responsible for the observed deviation of the output rates. To overcome the influence of pressure variations and at the same time to establish a suitable test gas source for highly volatile compounds, also the usability of permeation sources is explored, for example for the generation of molecular bromine test gases.

  7. Development of Ni-Based Catalysts Derived from Hydrotalcite-Like Compounds Precursors for Synthesis Gas Production via Methane or Ethanol Reforming

    OpenAIRE

    Ya-Li Du; Xu Wu; Qiang Cheng; Yan-Li Huang; Wei Huang

    2017-01-01

    As a favorably clean fuel, syngas (synthesis gas) production has been the focus of concern in past decades. Substantial literatures reported the syngas production by various catalytic reforming reactions particularly in methane or ethanol reforming. Among the developed catalysts in these reforming processes, Ni-based catalysts from hydrotalcite-like compounds (HTLcs) precursors have drawn considerable attention for their preferable structural traits. This review covers the recent literature r...

  8. Effects of copper-based compounds, antibiotics and a plant activator on population sizes and spread of Clavibacter michiganensis subsp. michiganensis in greenhouse tomato seedlings

    OpenAIRE

    Milijašević Svetlana; Todorović Biljana; Potočnik Ivana; Rekanović Emil; Stepanović Miloš

    2009-01-01

    Three copper-based compounds (copper hydroxide, copper oxychloride, copper sulphate), two antibiotics (streptomycin and kasugamycin) and a plant activator (ASM) significantly reduced population sizes and spread of C. michiganensis subsp. michiganensis among tomato seedlings in the greenhouse. Streptomycin had the best effect in reducing pathogen population size in all sampling regions. Moreover, this antibiotic completely stopped the spread of C. michiganensis subsp. michiganensis in the regi...

  9. Synthesis, characterization, and properties of peroxo-based oxygen-rich compounds for potential use as greener high energy density materials

    Science.gov (United States)

    Gamage, Nipuni-Dhanesha Horadugoda

    One main aspect of high energy density material (HEDM) design is to obtain greener alternatives for HEDMs that produce toxic byproducts. Primary explosives lead azide, lead styphnate, and mercury fulminate contain heavy metals that cause heavy metal poisoning. Leaching of the widely used tertiary explosive NH4ClO4 into groundwater has resulted in human exposure to ClO4-- ions, which cause disruptions of thyroid related metabolic pathways and even thyroid cancer. Many research efforts to find replacements have gained little success. Thus, there is a need for greener HEDMs. Peroxo-based oxygen-rich compounds are proposed as a potential new class of greener HEDMs due to the evolution of CO2 and/or CO, H2O, and O 2 as the main decomposition products. Currently, triacetone triperoxide (TATP), diacetone diperoxide (DADP), hexamethylene triperoxide diamine (HMTD), and methyl ethyl ketone peroxide (MEKP) are the only well-studied highly energetic peroxides. However, due to their high impact and friction sensitivities, low thermal stabilities, and low detonation velocities they have not found any civil or military HEDM applications. In this dissertation research, we have synthesized and fully characterized four categories of peroxo-based compounds: tert-butyl peroxides, tert-butyl peroxy esters, hydroperoxides, and peroxy acids to perform a systematic study of their sensitivities and the energetic properties for potential use as greener HEDMs. tert-Butyl peroxides were not sensitive to impact, friction, or electrostatic spark. Hence, tert-butyl peroxides can be described as fairly safe peroxo-based compounds to handle. tert-Butyl peroxy esters were all surprisingly energetic (4896--6003 m/s), despite the low oxygen and nitrogen contents. Aromatic tert -butyl peroxy esters were much lower in impact and friction sensitivities with respect to the known peroxo-based explosives. These are among the first low sensitivity peroxo-based compounds that can be categorized as secondary

  10. Volatile Compounds and Sensory Evaluation of Spreadable Creams Based on Roasted Sunflower Kernels and Cocoa or Carob Powder

    Directory of Open Access Journals (Sweden)

    Emil Racolța

    2014-11-01

    Full Text Available The known confectionery spreadable cream product category includes well-known cocoa - hazelnut pastes as well as peanut butter, products that became very popular in the last decades due to their pleasant taste and ease of eating. However, health constraints appeared both hazelnut and peanut are food allergens, while cocoa excites central nervous system (CNS and on everyday consumption causes dependence. The aim of this work was to characterize the aroma and sensory of an innovative product that belongs to the same confectionery spreadable cream product category. Six spreadable cream prototypes were produced by using sugar, roasted sunflower kernel, carob or cocoa powder, palm or coconut fat and, lecithin. The obtained samples were firstly analyzed by using the nine point hedonic scale test. The volatile compounds profile analysis (“In Tube Extraction”- GC-MS was performed on the best samples (in terms of sensory containing cocoa or carob powder, as well as a control. The main volatile compound of all three samples was pinene (42-51% which is a characteristic flavor of turpentine, wood. Acetophenone instead (20-25% gives flavors of almond, floral, sweetish. Benzaldehyde (8.11-9.73% is characteristic for almond flavor with hints of caramel. The study revealed that the analyzed spreadable creams have similar volatile profiles, even if carob and cocoa powder showed different volatile compounds profiles, with the major compound for both being Propanoic acid, 2-methyl. Thus, with similar taste to cocoa sample, carob-sunflower spreadable cream is an alternative that not include ingredients with allergic potential or CNS stimulants. 

  11. An approach to determination of phenolic compounds in seawater using SPME-GC-MS based on SWCNTs coating

    Science.gov (United States)

    Zhu, Jia; Wang, Ying; Zeng, Lin

    2016-08-01

    Phenolic compounds have become one kind of the important pollutants of the marine environment. Single-walled Carbon nanotubes, as one-dimensional nano materials, have light weight and perfect hexagonal structure of connections, with many unusual mechanical, chemical and electrical properties. In recent years, with the research of carbon nanotubes and other nano materials, the application prospect is also constantly discussed. In this paper, homemade single-walled carbon nanotubes (SWCNTs) coating was used for establishing an analytical approach to the determination of five kinds of phenolic compounds in seawater using SPME-GC-MS. Optimal conditions: After saturation was conducted with NaCl, and pH was adjusted to 2.0 with H2SO4, the extract was immersed in a water bath at 40°C for GC-MS determination through 40-min agitating extraction at 500 rmin-1 and 3-min desorption at 280°C. The liniearities ranged between 0.01-100 μg L-1, and the determination limits ranged between 1.5-10 ng L-1. The relative standard deviation (RSD, n = 5) was less than 6.5%. For the phenolic compounds obtained from the spiked recovery test for actual seawater samples, the rates of recovery were 87.5%-101.7%, and the RSDs were less than 8.8%, which met the requirements of determination. Due to its simplicity, high efficiency and low consumption, this approach is suitable for the analysis of trace amounts of phenolic compounds in marine waters.

  12. Designer HF-Based Fluorination Reagent: Highly Regioselective Synthesis of Fluoroalkenes and gem-Difluoromethylene Compounds from Alkynes

    Science.gov (United States)

    2015-01-01

    Hydrogen fluoride (HF) and selected nonbasic and weakly coordinating (toward cationic metal) hydrogen-bond acceptors (e.g., DMPU) can form stable complexes through hydrogen bonding. The DMPU/HF complex is a new nucleophilic fluorination reagent that has high acidity and is compatible with cationic metal catalysts. The gold-catalyzed mono- and dihydrofluorination of alkynes using the DMPU/HF complex yields synthetically important fluoroalkenes and gem-difluoromethlylene compounds regioselectively. PMID:25260170

  13. A method for hydrogenating and carbonylizing unsaturated compounds in the presence of catalysts based on phosphine and metal complexes

    Energy Technology Data Exchange (ETDEWEB)

    Briggs, J C; Dyer, G

    1982-12-22

    The hydrogenation of unsaturated organic compounds or the attachment to them of CO is accomplished with contact with a synthesis gas in the presence of a stereospecific catalyst (Kt), a compound of a metal of the platinum group (preferably Rhodium, but also Platinum, Palladium, Ruthenium or Iridium) and an asymmetrical bis-phosphine of the formula A-(CH2)n-B, where A and B are phosphine groups. R2P and R'2P or RRhP, where R is an aryl radical, R' is aralkyl, alcarylic or alkyl radical, n = 1 to 10, or an asymmetrical monophosphine of the formula R2-R'P. The complex compound also includes Hydrogen, CO and (or) halogen (preferably Chlorine) as ligands. The physical properties of the obtained complex compounds of the carbonylchlorbisphosphines or Rh are presented: trans-(RhC1-(CO)(Ph2P(CH2)6PPh2))2; trans-(RhC1(CO)(C2H5PhP-(CH2)6PPh2))2; trans-(RhC1(CO)(cycloC6H11PhP(CH2)6-PPh2))2; trans-(RhC1(CO)(C2H5PhP(CH2)4PPh2)2; trans-(RhC1(CO)(C2H5PhP(Ch2))2 and PhC1(CO)4(p-C6H4CH2)2P(Ch2)6PPh2). The isolated complexes are light yellow crystalline substances.

  14. Rapid profiling of polymeric phenolic acids in Salvia miltiorrhiza by hybrid data-dependent/targeted multistage mass spectrometry acquisition based on expected compounds prediction and fragment ion searching.

    Science.gov (United States)

    Shen, Yao; Feng, Zijin; Yang, Min; Zhou, Zhe; Han, Sumei; Hou, Jinjun; Li, Zhenwei; Wu, Wanying; Guo, De-An

    2018-04-01

    Phenolic acids are the major water-soluble components in Salvia miltiorrhiza (>5%). According to previous studies, many of them contribute to the cardiovascular effects and antioxidant effects of S. miltiorrhiza. Polymeric phenolic acids can be considered as the tanshinol derived metabolites, e.g., dimmers, trimers, and tetramers. A strategy combined with tanshinol-based expected compounds prediction, total ion chromatogram filtering, fragment ion searching, and parent list-based multistage mass spectrometry acquisition by linear trap quadropole-orbitrap Velos mass spectrometry was proposed to rapid profile polymeric phenolic acids in S. miltiorrhiza. More than 480 potential polymeric phenolic acids could be screened out by this strategy. Based on the fragment information obtained by parent list-activated data dependent multistage mass spectrometry acquisition, 190 polymeric phenolic acids were characterized by comparing their mass information with literature data, and 18 of them were firstly detected from S. miltiorrhiza. Seven potential compounds were tentatively characterized as new polymeric phenolic acids from S. miltiorrhiza. This strategy facilitates identification of polymeric phenolic acids in complex matrix with both selectivity and sensitivity, which could be expanded for rapid discovery and identification of compounds from complex matrix. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. S-aryl-L-cysteine sulphoxides and related organosulphur compounds alter oral biofilm development and AI-2-based cell-cell communication.

    Science.gov (United States)

    Kasper, S H; Samarian, D; Jadhav, A P; Rickard, A H; Musah, R A; Cady, N C

    2014-11-01

    To design and synthesize a library of structurally related, small molecules related to homologues of compounds produced by the plant Petiveria alliacea and determine their ability to interfere with AI-2 cell-cell communication and biofilm formation by oral bacteria. Many human diseases are associated with persistent bacterial biofilms. Oral biofilms (dental plaque) are problematic as they are often associated with tooth decay, periodontal disease and systemic disorders such as heart disease and diabetes. Using a microplate-based approach, a bio-inspired small molecule library was screened for anti-biofilm activity against the oral species Streptococcus mutans UA159, Streptococcus sanguis 10556 and Actinomyces oris MG1. To complement the static screen, a flow-based BioFlux microfluidic system screen was also performed under conditions representative of the human oral cavity. Several compounds were found to display biofilm inhibitory activity in all three of the oral bacteria tested. These compounds were also shown to inhibit bioluminescence by Vibrio harveyi and were thus inferred to be quorum sensing (QS) inhibitors. Due to the structural similarity of these compounds to each other, and to key molecules in AI-2 biosynthetic pathways, we propose that these molecules potentially reduce biofilm formation via antagonism of QS or QS-related pathways. This study highlights the potential for a non-antimicrobial-based strategy, focused on AI-2 cell-cell signalling, to control the development of dental plaque. Considering that many bacterial species use AI-2 cell-cell signalling, as well as the increased concern of the use of antimicrobials in healthcare products, such an anti-biofilm approach could also be used to control biofilms in environments beyond the human oral cavity. © 2014 The Society for Applied Microbiology.

  16. Reversible bulk-phase change of anthroyl compounds for photopatterning based on photodimerization in the molten state and thermal back reaction.

    Science.gov (United States)

    Kihara, Hideyuki; Yoshida, Masaru

    2013-04-10

    As new organic materials for rewritable photopatterning, 2-anthroyl and 9-anthroyl ester compounds were synthesized. Their bulk-phase changes (we use "bulk-phase change" as complete phase change in a mass of a material neither in a surface nor in a small quantity in this study) triggered by photodimerization under melting conditions (melt-photodimerization) and subsequent thermal back reactions were investigated. All the anthroyl compounds exhibited melting points lower than ca. 160 °C, and they were nearly quantitatively converted to the corresponding photodimers by UV irradiation at temperatures of ∼5 °C higher than their respective melting points. We found that there were two kinds of bulk-phase change behaviors through the photoreaction. Two of the anthroyl compounds remained isotropic and lost fluidity during the melt-photodimerization. The obtained photodimers exhibited robust solid-state amorphous phases at room temperature. In contrast, the other three anthroyl compounds showed crystallization during the melt-photodimerization. The resulting photodimers changed from isotropic to crystalline phases, even at high temperature. Various experiments revealed that the bulk phase of the photodimers was affected not by the existence of regioisomers but by their fluidity at the photoirradiation temperature. The latter three photodimers retained enough fluidity, reflecting their high molecular mobilities at the photoirradiation temperature at which the isothermal crystallization occurred. The other two products were not able to crystallize due to low fluidity, resulting in amorphous phases. We also found that all the photodimers reverted to the corresponding monomers by thermal back reaction and recovered their initial photochemical and thermal properties. Using these reversible bulk-phase changes of the anthroyl compounds, we successfully demonstrated rewritable photopatterning in not only negative images but also positive ones, based on the optical contrast

  17. 42 CFR 136a.15 - Health Service Delivery Areas.

    Science.gov (United States)

    2010-10-01

    ... 42 Public Health 1 2010-10-01 2010-10-01 false Health Service Delivery Areas. 136a.15 Section 136a... Receive Care? § 136a.15 Health Service Delivery Areas. (a) The Indian Health Service will designate and... Federal Indian reservations and areas surrounding those reservations as Health Service Delivery Areas. (b...

  18. Magnesium compounds

    Science.gov (United States)

    Kramer, D.A.

    2007-01-01

    Seawater and natural brines accounted for about 52 percent of U.S. magnesium compounds production in 2006. Dead-burned magnesia was produced by Martin Marietta Magnesia Specialties from well brines in Michigan. Caustic-calcined magnesia was recovered from sea-water by Premier Chemicals in Florida; from well brines in Michigan by Martin Marietta and Rohm and Haas; and from magnesite in Nevada by Premier Chemicals. Intrepid Potash-Wendover and Great Salt Lake Minerals recovered magnesium chloride brines from the Great Salt Lake in Utah. Magnesium hydroxide was produced from brucite by Applied Chemical Magnesias in Texas, from seawater by SPI Pharma in Delaware and Premier Chemicals in Florida, and by Martin Marietta and Rohm and Haas from their operations mentioned above. About 59 percent of the magnesium compounds consumed in the United States was used for refractories that are used mainly to line steelmaking furnaces. The remaining 41 percent was consumed in agricultural, chemical, construction, environmental and industrial applications.

  19. Alternative CHCA-based matrices for the analysis of low molecular weight compounds by UV-MALDI-tandem mass spectrometry.

    Science.gov (United States)

    Porta, Tiffany; Grivet, Chantal; Knochenmuss, Richard; Varesio, Emmanuel; Hopfgartner, Gérard

    2011-02-01

    Analysis of low molecular weight compounds (LMWC) in complex matrices by vacuum matrix-assisted laser desorption/ionization (MALDI) often suffers from matrix interferences, which can severely degrade limits of quantitation. It is, therefore, useful to have available a range of suitable matrices, which exhibit complementary regions of interference. Two newly synthesized α-cyanocinnamic acid derivatives are reported here; (E)-2-cyano-3-(naphthalen-2-yl)acrylic acid (NpCCA) and (2E)-3-(anthracen-9-yl)-2-cyanoprop-2enoic acid (AnCCA). Along with the commonly used α-cyano-4-hydroxycinnamic acid (CHCA), and the recently developed 4-chloro-α-cyanocinnamic acid (Cl-CCA) matrices, these constitute a chemically similar series of matrices covering a range of molecular weights, and with correspondingly differing ranges of spectral interference. Their performance was compared by measuring the signal-to-noise ratios (S/N) of 47 analytes, mostly pharmaceuticals, with the different matrices using the selected reaction monitoring (SRM) mode on a triple quadrupole instrument equipped with a vacuum MALDI source. AnCCA, NpCCA and Cl-CCA were found to offer better signal-to-noise ratios in SRM mode than CHCA, but Cl-CCA yielded the best results for 60% of the compounds tested. To better understand the relative performance of this matrix series, the proton affinities (PAs) were measured using the kinetic method. Their relative values were: AnCCA > CHCA > NpCCA > Cl-CCA. This ordering is consistent with the performance data. The synthesis of the new matrices is straightforward and they provide (1) tunability of matrix background interfering ions and (2) enhanced analyte response for certain classes of compounds. Copyright © 2011 John Wiley & Sons, Ltd.

  20. Direct synthesis of ligand-based radicals by the addition of bipyridine to chromium(II) compounds.

    Science.gov (United States)

    Zhou, Wen; Desnoyer, Addison N; Bailey, James A; Patrick, Brian O; Smith, Kevin M

    2013-03-04

    The reaction of 2,2'-bipyridine (bpy) with monomeric chromium(II) precursors was used to prepare the S = 1 complexes Cr(tBu-acac)2(bpy) (1) and (η(5)-Cp)(η(1)-Cp)Cr(bpy) (3), as well as the S = 2 compound Cr[N(SiMe3)2]2(bpy) (4). The crystallographically determined bond lengths indicate that the bpy ligands in 1 and 3 are best regarded as radical anions, while 4 shows no structural evidence for electron transfer from Cr(II) to the neutral bpy ligand.

  1. Development and Sequential Analysis of a New Multi-Agent, Anti-Acne Formulation Based on Plant-Derived Antimicrobial and Anti-Inflammatory Compounds

    Directory of Open Access Journals (Sweden)

    Crina Saviuc

    2017-01-01

    Full Text Available The antibacterial and anti-inflammatory potential of natural, plant-derived compounds has been reported in many studies. Emerging evidence indicates that plant-derived essential oils and/or their major compounds may represent a plausible alternative treatment for acne, a prevalent skin disorder in both adolescent and adult populations. Therefore, the purpose of this study was to develop and subsequently analyze the antimicrobial activity of a new multi-agent, synergic formulation based on plant-derived antimicrobial compounds (i.e., eugenol, β-pinene, eucalyptol, and limonene and anti-inflammatory agents for potential use in the topical treatment of acne and other skin infections. The optimal antimicrobial combinations selected in this study were eugenol/β-pinene/salicylic acid and eugenol/β-pinene/2-phenoxyethanol/potassium sorbate. The possible mechanisms of action revealed by flow cytometry were cellular permeabilization and inhibition of efflux pumps activity induced by concentrations corresponding to sub-minimal inhibitory (sub-MIC values. The most active antimicrobial combination represented by salycilic acid/eugenol/β-pinene/2-phenoxyethanol/potassium sorbate was included in a cream base, which demonstrated thermodynamic stability and optimum microbiological characteristics.

  2. Environmentally Friendly Procedure Based on Supercritical Fluid Chromatography and Tandem Mass Spectrometry Molecular Networking for the Discovery of Potent Antiviral Compounds from Euphorbia semiperfoliata.

    Science.gov (United States)

    Nothias, Louis-Félix; Boutet-Mercey, Stéphanie; Cachet, Xavier; De La Torre, Erick; Laboureur, Laurent; Gallard, Jean-François; Retailleau, Pascal; Brunelle, Alain; Dorrestein, Pieter C; Costa, Jean; Bedoya, Luis M; Roussi, Fanny; Leyssen, Pieter; Alcami, José; Paolini, Julien; Litaudon, Marc; Touboul, David

    2017-10-27

    A supercritical fluid chromatography-based targeted purification procedure using tandem mass spectrometry and molecular networking was developed to analyze, annotate, and isolate secondary metabolites from complex plant extract mixture. This approach was applied for the targeted isolation of new antiviral diterpene esters from Euphorbia semiperfoliata whole plant extract. The analysis of bioactive fractions revealed that unknown diterpene esters, including jatrophane esters and phorbol esters, were present in the samples. The purification procedure using semipreparative supercritical fluid chromatography led to the isolation and identification of two new jatrophane esters (13 and 14) and one known (15) and three new 4-deoxyphorbol esters (16-18). The structure and absolute configuration of compound 16 were confirmed by X-ray crystallography. This compound was found to display antiviral activity against Chikungunya virus (EC 50 = 0.45 μM), while compound 15 proved to be a potent and selective inhibitor of HIV-1 replication in a recombinant virus assay (EC 50 = 13 nM). This study showed that a supercritical fluid chromatography-based protocol and molecular networking can facilitate and accelerate the discovery of bioactive small molecules by targeting molecules of interest, while minimizing the use of toxic solvents.

  3. Non-targeted acquisition strategy for screening doping compounds based on GC-EI-hybrid quadrupole-Orbitrap mass spectrometry: A focus on exogenous anabolic steroids.

    Science.gov (United States)

    de Albuquerque Cavalcanti, Gustavo; Rodrigues, Lucas Martins; Dos Santos, Leonardo; Zheng, Xin; Gujar, Amit; Cole, Jason; Padilha, Monica Costa; de Aquino Neto, Francisco Radler

    2018-03-01

    This is a first look at a non-targeted screening method based on Orbitrap gas chromatography-mass spectrometry (GC-MS) technology for a large number of banned compounds in sports found in urine, including exogenous anabolic steroids, β-agonists, narcotics, stimulants, hormone modulators, and diuretics. A simple sample preparation was processed in four steps: an enzymatic hydrolysis, liquid-liquid extraction, evaporation, and trimethylsilylation. All compounds were able to meet the World Anti-Doping Agency's sensitivity criteria with mass accuracies less than 1 ppm and with sufficient points across the peak by running the Orbitrap GC-MS in full-scan mode. In addition, we discuss our initial findings of using a full-scan selected ion monitoring-tandem mass spectrometry (SIM-MS/MS) approach as a way to obtain lower detection limits and reach desirable selectivity for some exogenous anabolic steroids. Copyright © 2017 John Wiley & Sons, Ltd.

  4. Fluorescence quantum yields of natural organic matter and organic compounds: Implications for the fluorescence-based interpretation of organic matter composition

    DEFF Research Database (Denmark)

    Wünsch, Urban; Murphy, Kathleen R.; Stedmon, Colin

    2015-01-01

    to more than 200 modeled spectra (PARAFAC components) in the OpenFluor database. Apparent matches, based on spectral similarity, were subsequently evaluated using molar fluorescence and absorbance. Five organic compounds were potential matches with PARAFAC components from 16 studies; however, the ability......Absorbance and fluorescence spectroscopy are economical tools for tracing the supply, turnover and fate of dissolved organic matter (DOM). The colored and fluorescent fractions of DOM (CDOM and FDOM, respectively) are linked by the apparent fluorescence quantum yield (AQY) of DOM, which reflects...... the likelihood that chromophores emit fluorescence after absorbing light. Compared to the number of studies investigating CDOM and FDOM, few studies have systematically investigated AQY spectra for DOM, and linked them to fluorescence quantum yields (Φ) of organic compounds. To offer a standardized approach...

  5. Synthesis and preliminary biological evaluation of a small library of hybrid compounds based on Ugi isocyanide multicomponent reactions with a marine natural product scaffold.

    Science.gov (United States)

    Avilés, Edward; Prudhomme, Jacques; Le Roch, Karine G; Franzblau, Scott G; Chandrasena, Kevin; Mayer, Alejandro M S; Rodríguez, Abimael D

    2015-11-15

    A mixture-based combinatorial library of five Ugi adducts (4-8) incorporating known antitubercular and antimalarial pharmacophores was successfully synthesized, starting from the naturally occurring diisocyanide 3, via parallel Ugi four-center three-component reactions (U-4C-3CR). The novel α-acylamino amides obtained were evaluated for their antiinfective potential against laboratory strains of Mycobacterium tuberculosis H37Rv and chloroquine-susceptible 3D7 Plasmodium falciparum. Interestingly, compounds 4-8 displayed potent in vitro antiparasitic activity with higher cytotoxicity in comparison to their diisocyanide precursor 3, with the best compound exhibiting an IC50 value of 3.6 nM. Additionally, these natural product inspired hybrids potently inhibited in vitro thromboxane B2 (TXB2) and superoxide anion (O2(-)) generation from Escherichia coli lipopolysaccharide (LPS)-activated rat neonatal microglia, with concomitant low short-term toxicity. Copyright © 2015 Elsevier Ltd. All rights reserved.

  6. C-13 NMR spectra of all-trans-N-retinylidene-n-butylamine as an analogue of the Schiff base linkage compound in visual pigment

    Energy Technology Data Exchange (ETDEWEB)

    Tokito, Y; Inoue, Y; Chujo, R [Tokyo Inst. of Tech. (Japan). Faculty of Science; Miyoshi, Y

    1975-01-01

    In the process of visual excitation, a visual pigment, rhodopsin, plays a role of a photoreceptor, and it has been known that the first step in the process is the photoisomerization of the rhodopsin visual chromophore. The bathochromic shift has been regarded as the result of the formation of Schiff base linkage of retinal with opsin. In this study, C-13 NMR spectra were obtained for the analogue of the compound with Schiff base linkage in the visual pigment, and the chemical shift change for going from all trans-retinal to all trans-N-retinylidene-n-butylamine (NRB) was discussed. Further, the effect of N protonation in NRB was examined as the reflection of the function of visual pigment. The compound with Schiff base linkage of all trans-retinal with n-butylamine, namely NRB, was used. The nuclear magnetic resonance (NMR) spectra of carbon-13 Fourier transformation were obtained for this sample at natural abundance with a JNM PS-100 spectrometer. In the C-13 FT NMR spectrum of NRB, besides eight peaks in the C-13 NMR of all trans-retinal, four peaks were observed in higher field region. They originated from the portion of n-butylamine in the compound with Schiff base linkage. The peaks in lower field region were assigned to eleven conjugated polyene carbons by the measurement of spin-lattice relaxation time and shift. The chemical shift change for going from retinal to NRB is shown. It is concluded that the ..pi..-electrons in polyene chains are considerably delocalized by the collapse of bond alteration in the retinal forming Schiff base linkage.

  7. Compound odontoma

    Directory of Open Access Journals (Sweden)

    José Marcelo Vargas Pinto

    2008-01-01

    Full Text Available Odontomas are the most common types of odontogenic tumors, as they are considered more as a developmental anomaly (hamartoma than as a true neoplasia. The aim of the present study is to describe a clinical case of compound odontoma, analyzing its most commonsigns, its region of location, the decade of life and patient’s gender, disorders that may occur as well as the treatment proposed. In order to attain this objective, the method was description of the present clinical case and bibliographic revision, arriving at the result that the treatment for this type of lesion invariably is surgical removal (enucleation and curettage and the prognosis is excellent. The surgical result was followed up in the post-operative period by radiographic exam, and it was possible to conclude that there was complete cicatrization and tissue repair.

  8. Magnesium compounds

    Science.gov (United States)

    Kramer, D.A.

    2012-01-01

    Seawater and natural brines accounted for about 57 percent of magnesium compounds produced in the United States in 2011. Dead-burned magnesia was produced by Martin Marietta Magnesia Specialties LLC from well brines in Michigan. Caustic-calcined magnesia was recovered from seawater by Premier Magnesia LLC in Florida, from well brines in Michigan by Martin Marietta and from magnesite in Nevada by Premier Magnesia. Intrepid Potash Wendover LLC and Great Salt Lake Minerals Corp. recovered magnesium chloride brines from the Great Salt Lake in Utah. Magnesium hydroxide was produced from seawater by SPI Pharma Inc. in Delaware and Premier Magnesia in Florida, and by Martin Marietta from its brine operation in Michigan.

  9. Slow relaxation of the magnetization observed in an antiferromagnetically ordered phase for SCM-based two-dimensional layered compounds.

    Science.gov (United States)

    Kagesawa, Koichi; Nishimura, Yuki; Yoshida, Hiroki; Breedlove, Brian K; Yamashita, Masahiro; Miyasaka, Hitoshi

    2017-03-07

    Two-dimensional layered compounds with different counteranions, [{Mn(salen)} 4 C6](BF 4 ) 2 ·2(CH 3 OH) (1) and [{Mn(salen)} 4 C6](PF 6 ) 2 ·2(CH 3 OH) (2) (salen 2- = N,N'-bis(salicylideneiminato), C6 2- = C 6 H 12 (COO) 2 2- ), were synthesized by assembling [Mn(salen)(H 2 O)]X (X - = BF 4 - and PF 6 - ) and C 6 H 12 (CO 2 - ) 2 (C6 2- ) in a methanol/2-propanol medium. The compounds have similar structures, which are composed of Mn(salen) out-of-plane dimers bridged by μ 4 -type C6 2- ions, forming a brick-wall-type network of [-{Mn 2 }-OCO-] chains alternately connected via C 6 H 12 linkers of C6 2- moieties. The counteranions for 1 and 2, i.e., BF 4 - and PF 6 - , respectively, are located between layers. Since the size of BF 4 - is smaller than that of PF 6 - , intra-layer inter-chain and inter-plane nearest-neighbor MnMn distances are shorter in 1 than in 2. The zigzag chain moiety of [-{Mn 2 }-OCO-] leads to a canted S = 2 spin arrangement with ferromagnetic coupling in the Mn III out-of-plane dimer moiety and antiferromagnetic coupling through -OCO- bridges. Due to strong uniaxial anisotropy of the Mn III ion, the [-{Mn 2 }-OCO-] chains could behave as a single-chain magnet (SCM), which exhibits slow relaxation of magnetization at low temperatures. Nevertheless, these compounds fall into an antiferromagnetic ground state at higher temperatures of T N = 4.6 and 3.8 K for 1 and 2, respectively, than active temperatures for SCM behavior. The spin flip field at 1.8 K is 2.7 and 1.8 kOe for 1 and 2, respectively, which is attributed to the inter-chain interactions tuned by the size of the counteranions. The relaxation times of magnetization become longer at the boundary between the antiferromagnetic phase and the paramagnetic phase.

  10. Analysis of Phenolic and Cyclic Compounds in Plants Using Derivatization Techniques in Combination with GC-MS-Based Metabolite Profiling

    Directory of Open Access Journals (Sweden)

    Jens Rohloff

    2015-02-01

    Full Text Available Metabolite profiling has been established as a modern technology platform for the description of complex chemical matrices and compound identification in biological samples. Gas chromatography coupled with mass spectrometry (GC-MS in particular is a fast and accurate method widely applied in diagnostics, functional genomics and for screening purposes. Following solvent extraction and derivatization, hundreds of metabolites from different chemical groups can be characterized in one analytical run. Besides sugars, acids, and polyols, diverse phenolic and other cyclic metabolites can be efficiently detected by metabolite profiling. The review describes own results from plant research to exemplify the applicability of GC-MS profiling and concurrent detection and identification of phenolics and other cyclic structures.

  11. A novel amperometric biosensor based on banana peel (Musa cavendish) tissue homogenate for determination of phenolic compounds.

    Science.gov (United States)

    Ozcan, Hakki Mevlut; Sagiroglu, Ayten

    2010-08-01

    In this study the biosensor was constructed by immobilizing tissue homogenate of banana peel onto a glassy carbon electrode surface. Effects of immobilization materials amounts, effects of pH, buffer concentration and temperature on biosensor response were studied. In addition, the detection ranges of 13 phenolic compounds were obtained with the help of the calibration graphs. Storage stability, repeatability of the biosensor, inhibitory effect and sample applications were also investigated. A typical calibration curve for the sensor revealed a linear range of 10-80 microM catechol. In reproducibility studies, variation coefficient and standard deviation were calculated as 2.69%, 1.44 x 10(-3) microM, respectively.

  12. Synthesis, microstructural and electrical characterization of ceramic compounds based on strontium and calcium titanates and iron-oxide

    International Nuclear Information System (INIS)

    Carmo, Joao Roberto do

    2011-01-01

    Ca x Sr 1-x Ti 1-y Fe y O 3- δ, X = 0, 0.5 and 1.0, y = 0 and 0.35, ceramic compounds were synthesized by reactive solid state synthesis of CaCO 3 , SrCO 3 , TiO 2 and Fe 2 O 3 , and by the polymeric precursor technique. The ceramic powders were evaluated by thermogravimetry and differential thermal analysis, X-ray diffraction and scanning electron microscopy. Sintered ceramic pellets were analyzed by X-ray diffraction, scanning electron microscopy, scanning probe microscopy and impedance spectroscopy. The electromotive force resulting from the exposing the pellets to partial pressure de oxygen in the ∼50 ppm in the 600-1100 ℃ range was monitored using an experimental setup consisting of an oxygen electrochemical pump with yttria-stabilized zirconia transducer and sensor. Rietveld analysis of the X-ray data allowed for determining the crystalline structures: cubic perovskite (y = 0) and orthorhombic perovskite (y ≠ 0). The electrical conductivity was determined by the two probe impedance spectroscopy measurements in the 5 Hz-13 MHz frequency range from room temperature to approximately 200 ℃. The deconvolution of the [-Z ( ω) x Z'(ω)] impedance diagrams in the 300 < T(K) < 500 range shows two semicircles due to intragranular (bulk) and intergranular (grain boundary) contributions to the electrical resistivity. Sintered pellets using powders prepared by the ceramic route present higher inter- and intragranular resistivity values than pellets prepared with chemically synthesized powders. The emf signal under exposure oxygen shows that these compounds may be used in oxygen sensing devices in the 600 - 1100 ℃ range. Scanning probe microscopy topographic analysis of the polished and thermally etched surfaces of the pellets gave details of grain morphology, showing that pellets prepared with powders synthesized by the chemical route are less porous than the ones obtained by the ceramic route. These results are in agreement with the impedance spectroscopy

  13. Ligand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps.

    Science.gov (United States)

    Marrero-Ponce, Yovani; Iyarreta-Veitía, Maité; Montero-Torres, Alina; Romero-Zaldivar, Carlos; Brandt, Carlos A; Avila, Priscilla E; Kirchgatter, Karin; Machado, Yanetsy

    2005-01-01

    Malaria has been one of the most significant public health problems for centuries. It affects many tropical and subtropical regions of the world. The increasing resistance of Plasmodium spp. to existing therapies has heightened alarms about malaria in the international health community. Nowadays, there is a pressing need for identifying and developing new drug-based antimalarial therapies. In an effort to overcome this problem, the main purpose of this study is to develop simple linear discriminant-based quantitative structure-activity relationship (QSAR) models for the classification and prediction of antimalarial activity using some of the TOMOCOMD-CARDD (TOpological MOlecular COMputer Design-Computer Aided "Rational" Drug Design) fingerprints, so as to enable computational screening from virtual combinatorial datasets. In this sense, a database of 1562 organic chemicals having great structural variability, 597 of them antimalarial agents and 965 compounds having other clinical uses, was analyzed and presented as a helpful tool, not only for theoretical chemists but also for other researchers in this area. This series of compounds was processed by a k-means cluster analysis in order to design training and predicting sets. Afterward, two linear classification functions were derived in order to discriminate between antimalarial and nonantimalarial compounds. The models (including nonstochastic and stochastic indices) correctly classify more than 93% of the compound set, in both training and external prediction datasets. They showed high Matthews' correlation coefficients, 0.889 and 0.866 for the training set and 0.855 and 0.857 for the test one. The models' predictivity was also assessed and validated by the random removal of 10% of the compounds to form a new test set, for which predictions were made using the models. The overall means of the correct classification for this process (leave group 10% full-out cross validation) using the equations with nonstochastic

  14. MODELING OF ALKYL SALICYLATE COMPOUNDS AS UV ABSORBER BASED ON ELECTRONIC TRANSITION BY USING SEMIEMPIRICAL QUANTUM MECHANICS ZINDO/s CALCULATION

    Directory of Open Access Journals (Sweden)

    Iqmal Tahir

    2010-06-01

    Full Text Available Modeling of several alkyl salicylates based on electronic transition by using semiempriical mechanical quantum ZINDO/s calculation has been done. Object of these research were assumed only alkyl salicylates of C4 (butyl until C8 (octyl homologue with 4-7 example structures of each homologue. All of the computation have been performed using quantum chemistry - package software Hyperchem 6.0. The research covered about drawing each of the structure, geometry optimization using semiempirical AM1 algorithm and followed with single point calculation using semiempirical ZINDO/s technique. ZINDO/s calculations used a defined criteria that is singly excited - Configuration Interaction (CI, gap of HOMO-LUMO energy transition was 2 and degeneracy level was 3. Analysis of the theoretical spectra was focused in the UV-B (290-320 nm and UV-C (200-290 nm area. The result showed that modeling of the compound can be used for predicting the type of UV protection activity depending with the electronic transition in the UV area. Modification of the alkyl homologue relatively did not change the value of wavelength absorbtion to indicate the UV protection activity. Alkyl salicylate compounds were predicted as UV-C sunscreen or relatively the compounds have protection effect for UV-C.   Keywords: alkyl salicylate, sunscreen, semiempirical methods

  15. Efficient mining of myxobacterial metabolite profiles enabled by liquid chromatography-electrospray ionisation-time-of-flight mass spectrometry and compound-based principal component analysis

    International Nuclear Information System (INIS)

    Krug, Daniel; Zurek, Gabriela; Schneider, Birgit; Garcia, Ronald; Mueller, Rolf

    2008-01-01

    Bacteria producing secondary metabolites are an important source of natural products with highly diverse structures and biological activities. Developing methods to efficiently mine procaryotic secondary metabolomes for the presence of potentially novel natural products is therefore of considerable interest. Modern mass spectrometry-coupled liquid chromatography can effectively capture microbial metabolic diversity with ever improving sensitivity and accuracy. In addition, computational and statistical tools increasingly enable the targeted analysis and exploration of information-rich LC-MS datasets. In this article, we describe the use of such techniques for the characterization of myxobacterial secondary metabolomes. Using accurate mass data from high-resolution ESI-TOF measurements, target screening has facilitated the rapid identification of known myxobacterial metabolites in extracts from nine Myxococcus species. Furthermore, principal component analysis (PCA), implementing an advanced compound-based bucketing approach, readily revealed the presence of further compounds which contribute to variation among the metabolite profiles under investigation. The generation of molecular formulae for putative novel compounds with high confidence due to evaluation of both exact mass position and isotopic pattern, is exemplified as an important key for de-replication and prioritization of candidates for further characterization

  16. Prediction of the chromatographic retention of acid-base compounds in pH buffered methanol-water mobile phases in gradient mode by a simplified model.

    Science.gov (United States)

    Andrés, Axel; Rosés, Martí; Bosch, Elisabeth

    2015-03-13

    Retention of ionizable analytes under gradient elution depends on the pH of the mobile phase, the pKa of the analyte and their evolution along the programmed gradient. In previous work, a model depending on two fitting parameters was recommended because of its very favorable relationship between accuracy and required experimental work. It was developed using acetonitrile as the organic modifier and involves pKa modeling by means of equations that take into account the acidic functional group of the compound (carboxylic acid, protonated amine, etc.). In this work, the two-parameter predicting model is tested and validated using methanol as the organic modifier of the mobile phase and several compounds of higher pharmaceutical relevance and structural complexity as testing analytes. The results have been quite good overall, showing that the predicting model is applicable to a wide variety of acid-base compounds using mobile phases prepared with acetonitrile or methanol. Copyright © 2015 Elsevier B.V. All rights reserved.

  17. Analysis of adverse events of renal impairment related to platinum-based compounds using the Japanese Adverse Drug Event Report database.

    Science.gov (United States)

    Naganuma, Misa; Motooka, Yumi; Sasaoka, Sayaka; Hatahira, Haruna; Hasegawa, Shiori; Fukuda, Akiho; Nakao, Satoshi; Shimada, Kazuyo; Hirade, Koseki; Mori, Takayuki; Yoshimura, Tomoaki; Kato, Takeshi; Nakamura, Mitsuhiro

    2018-01-01

    Platinum compounds cause several adverse events, such as nephrotoxicity, gastrointestinal toxicity, myelosuppression, ototoxicity, and neurotoxicity. We evaluated the incidence of renal impairment as adverse events are related to the administration of platinum compounds using the Japanese Adverse Drug Event Report database. We analyzed adverse events associated with the use of platinum compounds reported from April 2004 to November 2016. The reporting odds ratio at 95% confidence interval was used to detect the signal for each renal impairment incidence. We evaluated the time-to-onset profile of renal impairment and assessed the hazard type using Weibull shape parameter and used the applied association rule mining technique to discover undetected relationships such as possible risk factor. In total, 430,587 reports in the Japanese Adverse Drug Event Report database were analyzed. The reporting odds ratios (95% confidence interval) for renal impairment resulting from the use of cisplatin, oxaliplatin, carboplatin, and nedaplatin were 2.7 (2.5-3.0), 0.6 (0.5-0.7), 0.8 (0.7-1.0), and 1.3 (0.8-2.1), respectively. The lower limit of the reporting odds ratio (95% confidence interval) for cisplatin was >1. The median (lower-upper quartile) onset time of renal impairment following the use of platinum-based compounds was 6.0-8.0 days. The Weibull shape parameter β and 95% confidence interval upper limit of oxaliplatin were impairment during cisplatin use in real-world setting. The present findings demonstrate that the incidence of renal impairment following cisplatin use should be closely monitored when patients are hypertensive or diabetic, or when they are co-administered furosemide, loxoprofen, or pemetrexed. In addition, healthcare professionals should closely assess a patient's background prior to treatment.

  18. High content image-based screening of a protease inhibitor library reveals compounds broadly active against Rift Valley fever virus and other highly pathogenic RNA viruses.

    Directory of Open Access Journals (Sweden)

    Rajini Mudhasani

    2014-08-01

    Full Text Available High content image-based screening was developed as an approach to test a protease inhibitor small molecule library for antiviral activity against Rift Valley fever virus (RVFV and to determine their mechanism of action. RVFV is the causative agent of severe disease of humans and animals throughout Africa and the Arabian Peninsula. Of the 849 compounds screened, 34 compounds exhibited ≥ 50% inhibition against RVFV. All of the hit compounds could be classified into 4 distinct groups based on their unique chemical backbone. Some of the compounds also showed broad antiviral activity against several highly pathogenic RNA viruses including Ebola, Marburg, Venezuela equine encephalitis, and Lassa viruses. Four hit compounds (C795-0925, D011-2120, F694-1532 and G202-0362, which were most active against RVFV and showed broad-spectrum antiviral activity, were selected for further evaluation for their cytotoxicity, dose response profile, and mode of action using classical virological methods and high-content imaging analysis. Time-of-addition assays in RVFV infections suggested that D011-2120 and G202-0362 targeted virus egress, while C795-0925 and F694-1532 inhibited virus replication. We showed that D011-2120 exhibited its antiviral effects by blocking microtubule polymerization, thereby disrupting the Golgi complex and inhibiting viral trafficking to the plasma membrane during virus egress. While G202-0362 also affected virus egress, it appears to do so by a different mechanism, namely by blocking virus budding from the trans Golgi. F694-1532 inhibited viral replication, but also appeared to inhibit overall cellular gene expression. However, G202-0362 and C795-0925 did not alter any of the morphological features that we examined and thus may prove to be good candidates for antiviral drug development. Overall this work demonstrates that high-content image analysis can be used to screen chemical libraries for new antivirals and to determine their

  19. Gas-sensing properties of SnO2-TiO2-based sensor for volatile organic compound gas and its sensing mechanism

    International Nuclear Information System (INIS)

    Zeng Wen; Liu Tianmo

    2010-01-01

    We report the microstructure and gas-sensing properties of the SnO 2 -TiO 2 composite oxide dope with Ag ion prepared by the sol-gel method. Of all various volatile organic compounds (VOCs) such as ethanol, methanol, acetone and formaldehyde were examined, the sensor exhibits remarkable selectivity to each VOCs at different operating temperature. Further investigations based on quantum chemistry calculation show that difference orbital energy of VOCs molecule may be a qualitative factor to affect the selectivity of the sensor.

  20. Structure and mechanical properties of parts obtained by selective laser melting of metal powder based on intermetallic compounds Ni3Al

    Science.gov (United States)

    Smelov, V. G.; Sotov, A. V.; Agapovichev, A. V.; Nosova, E. A.

    2018-03-01

    The structure and mechanical properties of samples are obtained from metal powder based on intermetallic compound by selective laser melting. The chemical analysis of the raw material and static tensile test of specimens were made. Change in the samples’ structure and mechanical properties after homogenization during four and twenty-four hours were investigated. A small-sized combustion chamber of a gas turbine engine was performed by the selective laser melting method. The print combustion chamber was subjected to the gas-dynamic test in a certain temperature and time range.

  1. II-VI semiconductor compounds

    CERN Document Server

    1993-01-01

    For condensed matter physicists and electronic engineers, this volume deals with aspects of II-VI semiconductor compounds. Areas covered include devices and applications of II-VI compounds; Co-based II-IV semi-magnetic semiconductors; and electronic structure of strained II-VI superlattices.

  2. Simple time-saving method for iron determination based on fluorescence quenching of an azaflavanon-3-ol compound.

    Science.gov (United States)

    Başoğlu, Aysel; Tosun, Gonca; Ocak, Miraç; Alp, Hakan; Yaylı, Nurettin; Ocak, Ümmühan

    2015-03-18

    A simple and time-saving spectrofluorometric method developed using an azaflavanon-3-ol compound was used for the determination of iron in various food samples. Nitric acid and hydrogen peroxide were used for digestion of samples in a closed microwave system. The method was validated by analyzing two certified reference materials (CRM-SA-C Sandy Soil C and Mixed Polish Herbs INCT-MPH-2). Measurements were carried out using a modified standard addition method. The standard addition graph was linear until 21.6 mg/L in the determination of iron(III). Detection and quantification limits were 0.81 and 2.4 mg/L, respectively. Satisfactory accuracy was obtained for spinach, dill, mint, purslane, rocket, red lentils, dry beans, and two iron medicinal tablets. High recoveries were found for streamwater samples fortified at three different concentrations. The method is simple, time-saving, cost-effective, and suitable for the determination of the iron content of foods.

  3. Synthesis and study of biological behavior of radiopharmaceutical preparations on the base of specific to receptors compounds

    International Nuclear Information System (INIS)

    Bruskin, A.B.; Klement'eva, O.E.; Kodina, G.E.; Korsunskij, V.N.; Korshunov, V.B.; Slobodnyak, I.I.

    2005-01-01

    Aim of the present work is study of conditions radionuclide administration in modified biomolecules and study of its conjugation with tumor cells in vivo and in vitro. Octreotide labelling by the 111 In reactions in different buffer systems with yield ≥95 % were carried out. Demands making to quality of initial solution 111 In chloride for providing of radiochemical purity of the labelled compound were determined. Time of maximal accumulation of peptide by tumor cells has been defined. It is shown, that accumulation of control preparation 111 In-DTPA - in dependence on selected cell culture and experiment conditions - in 5-10 time lower, than accumulation of labeled peptide. Lyophilized forms of reagents providing one-stage opportunity of the preparation production at clinic conditions were obtained. The product is stable in laboratory animals blood serum. By the data of biological distribution the differential accumulation coefficients making up: tumor/blood -5-30; tumor-muscle - 2-10. The scintigraphic image of mouse malice's tumor was get

  4. Novel low temperature NOx storage-reduction catalysts for diesel light-duty engine emissions based on hydrotalcite compounds

    International Nuclear Information System (INIS)

    Fornasari, G.; Trifiro, F.; Vaccari, A.; Prinetto, F.; Ghiotti, G.; Centi, G.

    2002-01-01

    A series of Pt and Pt,Cu supported catalysts were prepared by wet impregnation of Mg-Al supports obtained from hydrotalcite-type (HT) precursor compounds. These novel NO x storage-reduction (NO x SR) catalysts show improved performances in NO x storage than Pt,Ba/alumina NO x SR catalysts at reaction temperatures lower than 200C. These catalysts show also improved resistance to deactivation by SO 2 . The effect is attributed to the formation of well dispersed Mg(Al)O particles which show good NO x storage properties. The promoted low temperature activity is explained by the lower basicity of the Mg(Al)O mixed oxide in comparison to BaO, which induces on one hand a lower inhibition on Pt activity (NO to NO 2 oxidation and/or hydrocarbon oxidation) due to electronic effect, and on the other hand a lower thermal stability of the stored NO x . The presence of Cu slightly inhibits activity at low temperature, although improves activity and resistance to deactivation at 300C. On these catalysts FT-IR characterization evidences the formation of a Pt-Cu alloy after reduction

  5. A dynamic dilution system-based evaluation of the procedure adopted for determining ozone precursor volatile compounds.

    Science.gov (United States)

    Palluau, Fabienne; Mirabel, Philippe; Millet, Maurice

    2005-02-01

    A dynamic dilution system was created to evaluate the performance and the reliability of ozone precursor volatile organic compound (VOC) sampling ("TO-Can" canisters) and analysis (thermal desorption/gas chromatography/flame ionisation detection) techniques used by the "Laboratoire Interregional de Chimie du Grand Est (LIC)". Different atmospheres of VOCs were generated at concentrations between 0.8 and 25 ppb, with temperatures of 0, 10, 20 and 30 degrees C, and with relative humidities of 0, 30, 50, 70 and 90%. These conditions are generally representative of those commonly observed in ambient air in the eastern France. This dynamic dilution allows the simulation of a wide range of scenarios (concentrations, temperatures and relative humidities). After assessing the capacity and performance of the system, it was applied in order to evaluate the recoveries and stabilities of VOCs from canisters used for the collection and analysis of two mixtures of VOCs. The first mixture contained six alkanes (ethane, propane, butane, pentane, hexane and heptane), and the second contained five alkenes (ethene, propene, butene, 1-pentene and 1-hexene), five aromatics (benzene, toluene, ethylbenzene, m-xylene and o-xylene), acetylene, and 1,3-butadiene. No significant losses of alkanes from the canisters were observed after 21 days of storage, and good recoveries of alkanes from the canisters (>80%) were obtained regardless of the concentration, the temperature and the relative humidity. However, losses of certain aromatics were noted at low relative humidity.

  6. High-performance and anti-stain coating for porcelain stoneware tiles based on nanostructured zirconium compounds.

    Science.gov (United States)

    Ambrosi, Moira; Santoni, Sergio; Giorgi, Rodorico; Fratini, Emiliano; Toccafondi, Nicola; Baglioni, Piero

    2014-10-15

    The technological characteristics of porcelain stoneware tiles make them suitable for a wide range of applications spanning far beyond traditional uses. Due to the high density, porcelain stoneware tiles show high bending strength, wear resistance, surface hardness, and high fracture toughness. Nevertheless, despite being usually claimed as stain resistant, the surface porosity renders porcelain stoneware tiles vulnerable to dirt penetration with the formation of stains that can be very difficult to remove. In the present work, we report an innovative and versatile method to realize stain resistant porcelain stoneware tiles. The tile surface is treated by mixtures of nanosized zirconium hydroxide and nano- and micron-sized glass frits that thanks to the low particle dimension are able to penetrate inside the surface pores. The firing step leads to the formation of a glass matrix that can partially or totally close the surface porosity. As a result, the fired tiles become permanently stain resistant still preserving the original esthetical qualities of the original material. Treated tiles also show a remarkably enhanced hardness due to the inclusion of zirconium compounds in the glass coating. Copyright © 2014 Elsevier Inc. All rights reserved.

  7. Steam reforming of cyclic model compounds of bio-oil over Ni-based catalysts: Product distribution and carbon formation

    DEFF Research Database (Denmark)

    Trane-Restrup, Rasmus; Jensen, Anker Degn

    2015-01-01

    Steam reforming (SR) and oxidative steam reforming (OSR) of furfural, 2-methylfuran, and guaiacol have been investigated in the temperature range 400-800°C at a steam to carbon (S/C)-ratio of 5 and oxygen to carbon (O/C)-ratio of 0.2-1.4 over Ni/CeO2-K/MgAl2O4. Carbon oxides and H2 were the major...... products in the SR of 2-methylfuran and furfural, while the by-products were methane, ethanol, 2-propanol, and acetone. Temperatures of 500°C or above were needed to minimize the formation of by-products in the SR of 2-methylfuran and furfural. Phenolics, like benzenediols and phenol, were produced in high...... yields in the SR of guaiacol and temperatures of 780°C were needed to totally convert guaiacol to carbon oxides and H2.Carbon deposition was observed in the SR of all three model compounds and was most severe for guaiacol followed by furfural and 2-methylfuran. The carbon deposition could be reduced...

  8. A redox-based mechanism for the neuroprotective and neurodestructive effects of nitric oxide and related nitroso-compounds.

    Science.gov (United States)

    Lipton, S A; Choi, Y B; Pan, Z H; Lei, S Z; Chen, H S; Sucher, N J; Loscalzo, J; Singel, D J; Stamler, J S

    1993-08-12

    Congeners of nitrogen monoxide (NO) are neuroprotective and neurodestructive. To address this apparent paradox, we considered the effects on neurons of compounds characterized by alternative redox states of NO: nitric oxide (NO.) and nitrosonium ion (NO+). Nitric oxide, generated from NO. donors or synthesized endogenously after NMDA (N-methyl-D-aspartate) receptor activation, can lead to neurotoxicity. Here, we report that NO.- mediated neurotoxicity is engendered, at least in part, by reaction with superoxide anion (O2.-), apparently leading to formation of peroxynitrite (ONOO-), and not by NO. alone. In contrast, the neuroprotective effects of NO result from downregulation of NMDA-receptor activity by reaction with thiol group(s) of the receptor's redox modulatory site. This reaction is not mediated by NO. itself, but occurs under conditions supporting S-nitrosylation of NMDA receptor thiol (reaction or transfer of NO+). Moreover, the redox versatility of NO allows for its interconversion from neuroprotective to neurotoxic species by a change in the ambient redox milieu. The details of this complex redox chemistry of NO may provide a mechanism for harnessing neuroprotective effects and avoiding neurotoxicity in the central nervous system.

  9. Isotopically modified compounds

    International Nuclear Information System (INIS)

    Kuruc, J.

    2009-01-01

    In this chapter the nomenclature of isotopically modified compounds in Slovak language is described. This chapter consists of following parts: (1) Isotopically substituted compounds; (2) Specifically isotopically labelled compounds; (3) Selectively isotopically labelled compounds; (4) Non-selectively isotopically labelled compounds; (5) Isotopically deficient compounds.

  10. Removal of 4-Ethylphenol and 4-Ethylguaiacol with Polyaniline-Based Compounds in Wine-Like Model Solutions and Red Wine

    Directory of Open Access Journals (Sweden)

    Verónica Carrasco-Sánchez

    2015-08-01

    Full Text Available Volatile phenols, such as 4-ethyphenol (4-EP and 4-ethylguaiacol (4-EG, are responsible for the “Brett character” found in wines contaminated with Brettanomyces yeast (i.e., barnyard, animal, spicy and smoky aromas. In these trials, we explore the effectiveness of polyaniline-based compounds (polyaniline emeraldin salt (PANI-ES and polyanaline emeraldin base (PANI-EB, for the removal of 4-EP and 4-EG from acidic model solutions and red wine. First, a screening study, performed in an acidified 12% ethanol solution, was used to optimize parameters such as contact time and the amount of polymers required to remove 4-EP and 4-EG. Then, the trapping ability of PANI agents towards 4-EP and 4-EG was evaluated in a model solution containing other wine phenolics that could potentially be trapped by PANI (i.e., gallic acid and 4-methylcatechol. The results of this trial showed that both PANI compounds were capable of removing 4-EP, 4-EG, regardless of the presence of other phenolic compounds present at a much higher concentration. Finally, the capturing ability of PANI was evaluated in a red wine sample containing 5 mg·L−1 of 4-EP, 5 mg·L−1 of 4-EG and 2.03 ± 0.02 g·L−1 of total phenolics. The results showed that PANI-EB removed significantly more 4-EP and 4-EG than PANI-ES. For instance, a treatment with 10 mg·mL−1 of PANI-EB produced a 67.8% reduction of 4-EP, 50% reduction of 4-EG and 41.38% decrease in total phenols.

  11. Development and optimization of a cell-based assay for the selection of synthetic compounds that potentiate bone morphogenetic protein-2 activity.

    Science.gov (United States)

    Okada, Motohiro; Sangadala, Sreedhara; Liu, Yunshan; Yoshida, Munehito; Reddy, Boojala Vijay B; Titus, Louisa; Boden, Scott D

    2009-12-01

    reliability of our cell-based assay. Direct delivery of synthesized protein can be limited by high cost, instability or inadequate post-translational modifications. Thus, there would be a clear benefit for a low cost, cell penetrable chemical compound. We successfully used our gene expression-based assay to choose an active compound from a select group of compounds that were identified by computational screenings as the most likely candidates for mimicking the function of LMP-1. Among them, we selected SVAK-3, a compound that showed a dose-dependent potentiation of BMP-2 activity in inducing osteoblastic differentiation of C2C12 cells. We show that either the full length LMP-1 protein or its potential mimetic compound consistently exhibit similar potentiation of BMP-2 activity even when multiple markers of the osteoblastic phenotype were parallely monitored.

  12. Human Health Risk Assessment of a landfill based on volatile organic compounds emission, immission and soil gas concentration measurements

    International Nuclear Information System (INIS)

    Martí, Vicenç; Jubany, Irene; Pérez, Consol; Rubio, Xavier; De Pablo, Joan; Giménez, Javier

    2014-01-01

    Highlights: • VOCs were quantified as emission fluxes, immission and soil–gas levels. • HHRA was performed with these measurements and admissible risk was obtained. • VOCs that contributed more to risk indexes were chlorinated aliphatics hydrocarbons. • The methodology approach can be applied to other landfills with potential risk. - Abstract: A Human Health Risk Assessment (HHRA) was required for a closed landfill located in Cerdanyola del Vallès (Barcelona, Spain). The HHRA had two objectives, to evaluate the present risk of the identified receptors in the area and to safely develop the future urban planning of the area, therefore 3 scenarios for the current situation and 4 for the future situation were developed. After reviewing the existing data and exploring the needs of information, the assessment in this study was focused on the measurement of volatile organic compounds (VOCs) fluxes from the subsoil (emission from the landfill at 5 points), concentrations of VOCs in the air (immission in 4 urban sites) and concentration of VOCs in soil–gas (measurements at 5 m below ground surface outside the landfill at 8 sites). Around 70 VOCs were analyzed by using multi-sorbent tubes and Thermal Desorption Gas Chromatography (TD–GC–MS). The VOCs that were detected and quantified include alkanes, aromatic hydrocarbons, alcohols, ketones, halocarbons, aldehydes, esters, terpenoids, ethers and some nitrogenated and sulfur compounds, furans and carboxylic acids. Specific mercury flux measurements were performed in a hot spot by using carulite tubes, that were also analyzed by using Thermal Decomposition, Amalgamation, and Atomic Absorption Spectrophotometry. Results showed average values of volatile emission fluxes ranging from non-detected to 331 μg m −2 day −1 (dichlorodifluoromethane). In the case of immission, the concentration of VOCs measured in the air of populated area surrounding the landfill ranged values from non-detected to 42.0 μg m −3

  13. Simulation study of ballistic spin-MOSFET devices with ferromagnetic channels based on some Heusler and oxide compounds

    Science.gov (United States)

    Graziosi, Patrizio; Neophytou, Neophytos

    2018-02-01

    Newly emerged materials from the family of Heuslers and complex oxides exhibit finite bandgaps and ferromagnetic behavior with Curie temperatures much higher than even room temperature. In this work, using the semiclassical top-of-the-barrier FET model, we explore the operation of a spin-MOSFET that utilizes such ferromagnetic semiconductors as channel materials, in addition to ferromagnetic source/drain contacts. Such a device could retain the spin polarization of injected electrons in the channel, the loss of which limits the operation of traditional spin transistors with non-ferromagnetic channels. We examine the operation of four material systems that are currently considered some of the most prominent known ferromagnetic semiconductors: three Heusler-type alloys (Mn2CoAl, CrVZrAl, and CoVZrAl) and one from the oxide family (NiFe2O4). We describe their band structures by using data from DFT (Density Functional Theory) calculations. We investigate under which conditions high spin polarization and significant ION/IOFF ratio, two essential requirements for the spin-MOSFET operation, are both achieved. We show that these particular Heusler channels, in their bulk form, do not have adequate bandgap to provide high ION/IOFF ratios and have small magnetoconductance compared to state-of-the-art devices. However, with confinement into ultra-narrow sizes down to a few nanometers, and by engineering their spin dependent contact resistances, they could prove promising channel materials for the realization of spin-MOSFET transistor devices that offer combined logic and memory functionalities. Although the main compounds of interest in this paper are Mn2CoAl, CrVZrAl, CoVZrAl, and NiFe2O4 alone, we expect that the insight we provide is relevant to other classes of such materials as well.

  14. Electrical Properties Of Indium And Yttrium-Doped Barium Cerate-Based Compounds For Use As Ceramic Fuel Cell Electrolytes

    Directory of Open Access Journals (Sweden)

    Gawel R.

    2015-06-01

    Full Text Available The aim of this work is to compare the electrical properties of BaCe0.85Y0.15O3−δ (BCY15, BaCe0.70In0.30O3−δ (BCI30 and a composite material consisting of 30%vol. BCY15 and 70%vol. Ce0.85Y0.15O2−δ (YDC15. BCY15 and YDC15 were synthesized by co-precipitation, whereas BCI30 was obtained using the solid-state reaction method. Pellets were initially formed from powders at 5 MPa, after which they were isostatically pressed at 250 MPa and sintered at 1500°C. Electrochemical impedance spectroscopy (EIS was used to determine the electrical properties of the samples in both air (pO2 = 0.021 MPa and Ar-5%H2 atmospheres. In the temperature range 200-400°C in air atmosphere the highest conductivity values were determined for BCY15 (5,22·10−5 − 2.74·10−3 S/cm. On the other hand, the electrical conductivity values obtained for Y70B30 in both atmospheres between 200 and 550°C are in the order of magnitude of 10−7 − 10−3 S/cm. Consequently, it can be concluded that the compounds exhibit significant H+ and O2− electrical conductivity at temperatures above 500°C, which indicates the possibility for their potential use as ceramic fuel cell electrolytes.

  15. Comparison of atmospheric concentrations of sulphur and nitrogen compounds, chloride and base cations at Ahtari and Hyytiala, Finland

    Energy Technology Data Exchange (ETDEWEB)

    Ruoho-Airola, T. [Finnish Meteorological Institute, Helsinki (Finland)

    2012-11-01

    Seven-year (2003-2009) time series of atmospheric SO{sub 2}, SO{sub 4}{sup 2-}, NO{sub 3}-, NH{sub 4}{sup +} and Cl{sup -} concentrations as well as four-year time series of atmospheric Na{sup +}, K{sup +}, Ca{sup 2+} and Mg{sup 2+} concentrations from Ahtari and Hyytiala background stations in southern Finland, located within 85 km of each other were compared. At Ahtari the air sampler was located in a clearing within a young forest, while at Hyytiala it was within dense forest stands. Pearson's correlations between the time series were very strong (r{sub P} {>=} 0.9) for SO{sub 2}, SO{sub 4}{sup 2-}, NO{sub 3}{sup -}, NH{sub 4}{sup +}, Cl{sup -} and Ca{sup 2+}, strong (r{sub P} > 0.8) for Na{sup +} and Mg{sup 2+} and week (r{sub P} = 0.65) for K{sup +}. The concentrations recorded at Hyytiala were on average 0.8-1.0 times those at Ahtari, although for K{sup +} and Ca{sup 2+} the ratios were higher. The GLS-ARMA method used takes into account the seasonal behaviour and serial correlation in the air quality time series, which revealed similar seasonal and temporal behaviour for S and N compounds and Cl- at both stations. As a result of the dense seasonalization of the time series, the part of the data heavily influenced by local agricultural sources could be identified. This enables elimination of the minimal part of the data affected and the use of the remaining data for further studies on a more regional level. (orig.)

  16. Diversity of Antifungal Compounds-Producing Bacillus spp. Isolated from Rhizosphere of Soybean Plant Based on ARDRA and 16S rRNA

    Directory of Open Access Journals (Sweden)

    ARIS TRI WAHYUDI

    2010-09-01

    Full Text Available Plant growth promoting rhizobacteria (PGPR play an important role in improvement of seed germination, root development, and water utilization by plants. These rhizobacteria can stimulate plant growth directly by producing growth hormones or indirectly by producing antifungal compounds/antibiotics to suppress phytopathogenic fungi. The objective of this research was to analyze the diversity of 22 antifungal-producing rhizobacteria of Bacillus sp. isolated from rhizosphere of soybean plant based on Amplified rDNA Restriction Analysis (ARDRA and 16S rRNA Sequence. Restriction enzymes in ARDRA analysis, HinfI, HaeIII, and RsaI were used to digest 22 16S rDNA amplified from Bacillus sp. genomes. Based on this analysis, genetic diversity of 22 Bacillus sp. producing antifungal compounds were classified into eight different groups. Moreover, six selected isolates randomly from each ARDRA group that have strong activity to suppress fungal growth were analyzed for their 16S rDNA sequences compared with reference strains. The distributions of these isolates were genetically diverse on several species of Bacillus sp. such as B. subtilis, B. cereus, and B. fusiformis. ARDRA is a reliable technique to analyze genetic diversity of Bacillus sp. community in the rhizosphere.

  17. Synthesis, biological evaluation and structure-activity correlation study of a series of imidazol-based compounds as Candida albicans inhibitors.

    Science.gov (United States)

    Moraca, Francesca; De Vita, Daniela; Pandolfi, Fabiana; Di Santo, Roberto; Costi, Roberta; Cirilli, Roberto; D'Auria, Felicia Diodata; Panella, Simona; Palamara, Anna Teresa; Simonetti, Giovanna; Botta, Maurizio; Scipione, Luigi

    2014-08-18

    A new series of 2-(1H-imidazol-1-yl)-1-phenylethanol derivatives was synthesized. The antifungal activity was evaluated in vitro against different fungal species. The biological results show that the most active compounds possess an antifungal activity comparable or higher than Fluconazole against Candida albicans, non-albicans Candida species, Cryptococcus neoformans and dermathophytes. Because of their racemic nature, the most active compounds 5f and 6c were tested as pure enantiomers. For 6c the (R)-enantiomer resulted more active than the (S)-one, otherwise for 5f the (S)-enantiomer resulted the most active. To rationalize the experimental data, a ligand-based computational study was carried out; the results of the modelling study show that (S)-5f and (R)-6c perfectly align to the ligand-based model, showing the same relative configuration. Preliminary studies on the human lung adenocarcinoma epithelial cells (A549) have shown that 6c, 5e and 5f possess a low cytotoxicity. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  18. Immobilization of Tyrosinase on (3-Aminopropyltriethoxysilane-Functionalized Carbon Felt-Based Flow-Through Detectors for Electrochemical Detection of Phenolic Compounds

    Directory of Open Access Journals (Sweden)

    Zheng Zhou

    2017-07-01

    Full Text Available Tyrosinase (TYR was covalently immobilized onto amino-functionalized carbon felt (CF surface via glutaraldehyde (GA. Prior to the TYR-immobilization, primary amino group was introduced to the CF surface by treatment with 3-aminopropyltriethoxysilane (APTES. The resulting TYR-immobilized CF was used as a working electrode unit of an electrochemical flow-through detector for mono- and di-phenolic compounds (i.e., catechol, p-cresol, phenol and p-chlorophenol. Additionally, flow injection peaks based on electroreduction of the enzymatically produced o-quinone species were detected at −0.05 V vs. Ag/AgCl. The resulting TYR/GA/APTES/CF biosensor responded well to all compounds tested with limits of detection range from 7.5 to 35 nmol−1 (based on three times S/N ratio. Moreover, such modified electrode exhibits good stability and reproducibility for catechol. No serious degradation of the peak current was found over 30 consecutive injections.

  19. A DNA-Encoded Library of Chemical Compounds Based on Common Scaffolding Structures Reveals the Impact of Ligand Geometry on Protein Recognition.

    Science.gov (United States)

    Favalli, Nicholas; Biendl, Stefan; Hartmann, Marco; Piazzi, Jacopo; Sladojevich, Filippo; Gräslund, Susanne; Brown, Peter J; Näreoja, Katja; Schüler, Herwig; Scheuermann, Jörg; Franzini, Raphael; Neri, Dario

    2018-06-01

    A DNA-encoded chemical library (DECL) with 1.2 million compounds was synthesized by combinatorial reaction of seven central scaffolds with two sets of 343×492 building blocks. Library screening by affinity capture revealed that for some target proteins, the chemical nature of building blocks dominated the selection results, whereas for other proteins, the central scaffold also crucially contributed to ligand affinity. Molecules based on a 3,5-bis(aminomethyl)benzoic acid core structure were found to bind human serum albumin with a K d value of 6 nm, while compounds with the same substituents on an equidistant but flexible l-lysine scaffold showed 140-fold lower affinity. A 18 nm tankyrase-1 binder featured l-lysine as linking moiety, while molecules based on d-Lysine or (2S,4S)-amino-l-proline showed no detectable binding to the target. This work suggests that central scaffolds which predispose the orientation of chemical building blocks toward the protein target may enhance the screening productivity of encoded libraries. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. iPSC-Based Compound Screening and In Vitro Trials Identify a Synergistic Anti-amyloid β Combination for Alzheimer’s Disease

    Directory of Open Access Journals (Sweden)

    Takayuki Kondo

    2017-11-01

    Full Text Available In the process of drug development, in vitro studies do not always adequately predict human-specific drug responsiveness in clinical trials. Here, we applied the advantage of human iPSC-derived neurons, which offer human-specific drug responsiveness, to screen and evaluate therapeutic candidates for Alzheimer’s disease (AD. Using AD patient neurons with nearly 100% purity from iPSCs, we established a robust and reproducible assay for amyloid β peptide (Aβ, a pathogenic molecule in AD, and screened a pharmaceutical compound library. We acquired 27 Aβ-lowering screen hits, prioritized hits by chemical structure-based clustering, and selected 6 leading compounds. Next, to maximize the anti-Aβ effect, we selected a synergistic combination of bromocriptine, cromolyn, and topiramate as an anti-Aβ cocktail. Finally, using neurons from familial and sporadic AD patients, we found that the cocktail showed a significant and potent anti-Aβ effect on patient cells. This human iPSC-based platform promises to be useful for AD drug development.

  1. Investigation into complexing of anhydrons uranyl chloride with organic o-bases in nonaqueous media. Reaction with neutral organic phosphorus compounds

    International Nuclear Information System (INIS)

    Kobets, L.V.; Buchikhin, E.P.; Klyshevich, R.P.; Belyachis, G.F.

    1983-01-01

    The methods of spectrophotometry, conductometry and calorimetry have been used to investigate the uranylchloride inter ction with tributylphosphate, di-iso-amyl, dioctyl ethers of methylphosphonic acid, trioctylphosphinoxid and hexamethylphosphortriamide in anhydrous acetone medium. The existence of complexes of 1:1 and 1:2 composition is found, constants of formation and dissociation for these substances are calculated and enthalpies of their formation in acetone are determined. The dependence of equivalent electric conductivity of complexes on their concentration in acetone is studied. The analysis of the data obtained proves a regular growth of both complex formation constants and enthalpies of interaction with the growth of the value of donor number of bases. Dissociation constants of complexes do not practically depend on donor properties of phosphorogranic bases studied with the exception of HMFTA. This is most probably connected with the effect of steric factors, rather than the growth of basisity of compound

  2. Investigation into complexing of anhydrons uranyl chloride with organic o-bases in nonaqueous media. Reaction with neutral organic phosphorus compounds

    Energy Technology Data Exchange (ETDEWEB)

    Kobets, L V; Buchikhin, E P; Klyshevich, R P; Belyachis, G F

    1983-01-01

    The methods of spectrophotometry, conductometry and calorimetry have been used to investigate the uranylchloride interaction with tributylphosphate, di-iso-amyl, dioctyl ethers of methylphosphonic acid, trioctylphosphinoxide and hexamethylphosphortriamide in anhydrous acetone medium. The existence of complexes of 1:1 and 1:2 composition is found, constants of formation and dissociation for these substances are calculated and enthalpies of their formation in acetone are determined. The dependence of equivalent electric conductivity of complexes on their concentration in acetone is studied. The analysis of the data obtained proves a regular growth of both complex formation constants and enthalpies of interaction with the growth of the value of donor number of bases. Dissociation constants of complexes do not practically depend on donor properties of phosphorogranic bases studied with the exception of HMFTA. This is most probably connected with the effect of steric factors, rather than the growth of basisity of compound.

  3. Concentration of organic compounds in natural waters with solid-phase dispersion based on advesicle modified silica prior to liquid chromatography.

    Science.gov (United States)

    Parisis, Nikolaos A; Giokas, Dimosthenis L; Vlessidis, Athanasios G; Evmiridis, Nicholaos P

    2005-12-02

    The ability of vesicle-coated silica to aid the extraction of organic compounds from water prior to liquid chromatographic analysis is presented for the first time. The method is based on the formation of silica supported cationic multi-lamellar vesicles of gemini surfactants inherently ensuring the presence of hydrophilic and hydrophobic sites for the partitioning of analytes bearing different properties. Method development is illustrated by studying the adsolubilization of UV absorbing chemicals from swimming pool water. Due to the requirement for external energy input (intense shearing) a method based on solid-phase dispersion (SPD) was applied producing better results than off-line solid-phase extraction (SPE). Meticulous investigation of the experimental parameters was conducted in order to elucidate the mechanisms behind the proposed extraction pattern. Analyte recoveries were quantitative under the optimum experimental conditions offering recoveries higher than 96% with RSD values below 5%.

  4. Photoreceptor spectral sensitivity of the compound eyes of black soldier fly (Hermetia illucens) informing the design of LED-based illumination to enhance indoor reproduction.

    Science.gov (United States)

    Oonincx, D G A B; Volk, N; Diehl, J J E; van Loon, J J A; Belušič, G

    2016-12-01

    Mating in the black soldier fly (BSF) is a visually mediated behaviour that under natural conditions occurs in full sunlight. Artificial light conditions promoting mating by BSF were designed based on the spectral characteristics of the compound eye retina. Electrophysiological measurements revealed that BSF ommatidia contained UV-, blue- and green-sensitive photoreceptor cells, allowing trichromatic vision. An illumination system for indoor breeding based on UV, blue and green LEDs was designed and its efficiency was compared with illumination by fluorescent tubes which have been successfully used to sustain a BSF colony for five years. Illumination by LEDs and the fluorescent tubes yielded equal numbers of egg clutches, however, the LED illumination resulted in significantly more larvae. The possibilities to optimize the current LED illumination system to better approximate the skylight illuminant and potentially optimize the larval yield are discussed. Copyright © 2016 Elsevier Ltd. All rights reserved.

  5. Bronzes and relative compounds

    International Nuclear Information System (INIS)

    Uehlls, A.

    1987-01-01

    Preparation and the crystal structure of bronzes based on complex oxides of transition (Ti, V, Nb, Ta, Mo, W, Re, Ru and etc.) and alkali metals, as well as oxides of some other elements (Sr, In, La and etc.) are described. Peculiarities of formation of the structure of tetragonal, tungsten, molybdenum, vanadium bronzes and their analogs depending on the chemical composition of these compounds are considered

  6. Determination of reversed-phase high performance liquid chromatography based octanol-water partition coefficients for neutral and ionizable compounds: Methodology evaluation.

    Science.gov (United States)

    Liang, Chao; Qiao, Jun-Qin; Lian, Hong-Zhen

    2017-12-15

    Reversed-phase liquid chromatography (RPLC) based octanol-water partition coefficient (logP) or distribution coefficient (logD) determination methods were revisited and assessed comprehensively. Classic isocratic and some gradient RPLC methods were conducted and evaluated for neutral, weak acid and basic compounds. Different lipophilicity indexes in logP or logD determination were discussed in detail, including the retention factor logk w corresponding to neat water as mobile phase extrapolated via linear solvent strength (LSS) model from isocratic runs and calculated with software from gradient runs, the chromatographic hydrophobicity index (CHI), apparent gradient capacity factor (k g ') and gradient retention time (t g ). Among the lipophilicity indexes discussed, logk w from whether isocratic or gradient elution methods best correlated with logP or logD. Therefore logk w is recommended as the preferred lipophilicity index for logP or logD determination. logk w easily calculated from methanol gradient runs might be the main candidate to replace logk w calculated from classic isocratic run as the ideal lipophilicity index. These revisited RPLC methods were not applicable for strongly ionized compounds that are hardly ion-suppressed. A previously reported imperfect ion-pair RPLC method was attempted and further explored for studying distribution coefficients (logD) of sulfonic acids that totally ionized in the mobile phase. Notably, experimental logD values of sulfonic acids were given for the first time. The IP-RPLC method provided a distinct way to explore logD values of ionized compounds. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Holistic control of Herbal Teas and Tinctures Based on sage ( L. for compounds with Beneficial and Adverse Effects using NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Stephan G. Walch

    2012-01-01

    Full Text Available A methodology that utilizes 1 H-NMR spectroscopy has been developed to simultaneously analyze toxic terpenes (thujone and camphor, major polyphenolic compounds, the total antioxidant capacity (ORAC and the Folin-Ciocalteu (FC index in foods and medicines containing sage. The quantitative determination of rosmarinic acid (limit of detection (LOD = 10 mg/L and total thujone (LOD = 0.35 mg/L was possible using direct integration of the signals. For other parameters (derivatives of rosmarinic acid, carnosol and flavone glycosides, ORAC and FC index, chemometric regression models obtained separately for alcohol-based tinctures (R 2 = 0.94-0.98 and aqueous tea infusions (R 2 = 0.79-0.99 were suitable for screening analysis. The relative standard deviations for authentic samples were below 10%. The developed methodology was applied for the analysis of a wide variety of sage products (n = 108. The total thujone content in aqueous tea infusions was found to be in the range of not detectable (nd to 37.5 mg/L (average 9.2 mg/L, while tinctures contained higher levels (range nd–-409 mg/L, average 107 mg/L. The camphor content varied from 2.1 to 43.7 mg/L in aqueous infusions and from not detectable to 748 mg/L in tinctures (averages were 14.1 and 206 mg/L, respectively. Phenolic compounds were also detected in the majority of the investigated products. 1 H-NMR spectroscopy was proven to have the ability to holistically control all important adverse and beneficial compounds in sage products in a single experiment, considerably saving time, resources and costs as NMR replaces four separate methodologies that were previously needed to analyze the same parameters.

  8. Base free aryl coupling of diazonium compounds and boronic esters: self-activation allowing an overall highly practical process.

    Science.gov (United States)

    Bonin, Hélène; Delbrayelle, Dominique; Demonchaux, Patrice; Gras, Emmanuel

    2010-04-21

    Boronic esters have long been considered as poor partners in cross-coupling reactions with arene diazoniums. Here is reported an unprecedented application of self-activated boronic esters in a base-free cross-coupling reaction with diazonium salts under mild and user friendly conditions.

  9. Characterization and crystal structure of a 17-membered macrocyclic Schiff base compound MeO-sal-pn-bn

    Czech Academy of Sciences Publication Activity Database

    Khalaji, A.D.; Ghoran, S.H.; Rohlíček, Jan; Dušek, Michal

    2015-01-01

    Roč. 56, č. 2 (2015), s. 259-265 ISSN 0022-4766 Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : macrocyclic * Schiff base * spectroscopy * powder diffraction * orthorhombic Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.536, year: 2015

  10. Dioxouranium (VI) nitrate complexes of some schiff bases derived from furfural and 2-acetylfuran with certain amino compounds

    International Nuclear Information System (INIS)

    Sobhanadevi, G.; Indrasenan, P.

    1989-01-01

    Dioxouranium(VI) nitrate complexes with 10 schiff bases obtained by the condensation of furfural and 2-acetylfuran with isonicotinoylhydrazine, benzoylhydrazine, salicyloylhydrazine, anthranilic acid, and 4-aminoantipyrine have been synthesized and characterized on the basis of IR spectra, conductance, magnetic, elemental analyses and molecular weight data. (author). 1 tab., 10 refs

  11. Process to prepare stable trifluorostyrene containing compounds grafted to base polymers using a solvent/water mixture

    Science.gov (United States)

    Roelofs, Mark Gerrit; Yang, Zhen-Yu; Han, Amy Qi

    2010-06-15

    A fluorinated ion exchange polymer is prepared by grafting at least one grafting monomer derived from trifluorostyrene on to at least one base polymer in a organic solvent/water mixture. These ion exchange polymers are useful in preparing catalyst coated membranes and membrane electrode assemblies used in fuel cells.

  12. Characterization of bioactive compounds of Annona cherimola L. leaves using a combined approach based on HPLC-ESI-TOF-MS and NMR.

    Science.gov (United States)

    Díaz-de-Cerio, Elixabet; Aguilera-Saez, Luis Manuel; Gómez-Caravaca, Ana María; Verardo, Vito; Fernández-Gutiérrez, Alberto; Fernández, Ignacio; Arráez-Román, David

    2018-06-01

    Annona cherimola Mill. (cherimoya) has widely been used as food crop. The leaves of this tree possess several health benefits, which are, in general, attributed mainly to its bioactive composition. However, literature concerning a comprehensive characterization based on a combined approach, which consists of nuclear magnetic resonance (NMR) and high-performance liquid chromatography coupled with time-of-flight mass spectrometry (HPLC-TOF-MS), from these leaves is scarce. Thus, the aim of this work was to study the polar profile of full extracts of cherimoya leaves by using these tools. Thus, a total of 77 compounds have been characterized, 12 of which were identified by both techniques. Briefly, 23 compounds were classified as amino acids, organic acids, carbohydrates, cholines, phenolic acid derivatives, and flavonoids by NMR, while 66 metabolites were divided into sugars, amino acids, phenolic acids and derivatives, flavonoids, phenylpropanoids, and other polar compounds by HPLC-TOF-MS. It is worth mentioning that different solvent mixtures were tested and the total phenolic content in the extracts quantified (TPC via HPLC-TOF-MS). The tendency observed was EtOH/water 80/20 (v/v) (17.0 ± 0.2 mg TPC/g leaf dry weight (d.w.)) ≥ acetone/water 70/30 (v/v) (16.1 ± 0.7 mg TPC/g leaf d.w.) > EtOH/water 70/30 (v/v) (14.0 ± 0.3 mg TPC/g leaf d.w.) > acetone/water 80/20 (v/v) (13.5 ± 0.4 mg TPC/g leaf d.w.). Importantly, flavonoids derivatives were between 63 and 76% of the TPC in those extracts. Major compounds were sucrose, glucose (α and β), and proline, and chlorogenic acid and rutin for NMR and HPLC-TOF-MS, respectively. Graphical abstract The combined use of LC-HRMS and NMR is a potential synergic combination for a comprehensive metabolite composition of cherimoya leaves.

  13. Determination and Identification of a Specific Marker Compound for Discriminating Shrub Chaste Tree Fruit from Agnus Castus Fruit Based on LC/MS Metabolic Analysis.

    Science.gov (United States)

    Yahagi, Tadahiro; Masada, Sayaka; Oshima, Naohiro; Suzuki, Ryuta; Matsufuji, Hiroshi; Takahashi, Yutaka; Watanabe, Masato; Yahara, Shoji; Iida, Osamu; Kawahara, Nobuo; Maruyama, Takuro; Goda, Yukihiro; Hakamatsuka, Takashi

    2016-01-01

    Shrub Chaste Tree Fruit (SCTF) is defined as the fruits of Vitex rotundifolia L. f. and V. trifolia L. and has been used as a component of some traditional Japanese medicines (Kampo formulations). Agnus Castus Fruit (ACF) is defined as the dried ripe fruits of V. agnus-castus L.; it is used in traditional European medicines, but is becoming popular in Japan as both an over-the-counter drug and as an ingredient in health foods for treating premenstrual syndrome (PMS). To ensure the efficacy and safety of both SCTF and ACF products, it is important to precisely authenticate their botanical origins and to clearly distinguish between SCTF and ACF. Therefore, we tried to identify SCTF-specific marker compounds based on LC/MS metabolic analysis. The multivariate analysis of LC/MS data from SCTF and ACF samples furnished candidate marker compounds of SCTF. An SCTF-specific marker was isolated from SCTF crude drugs and identified as 3-O-trans-feruloyl tormentic acid on the basis of spectroscopic data from NMR and MS. Since avoiding contamination from closely related species is a significant requirement for pharmaceuticals of natural origin, this information will be valuable for the quality control of both SCTF and ACF products from the viewpoint of regulatory science.

  14. Binding affinity toward human prion protein of some anti-prion compounds - Assessment based on QSAR modeling, molecular docking and non-parametric ranking.

    Science.gov (United States)

    Kovačević, Strahinja; Karadžić, Milica; Podunavac-Kuzmanović, Sanja; Jevrić, Lidija

    2018-01-01

    The present study is based on the quantitative structure-activity relationship (QSAR) analysis of binding affinity toward human prion protein (huPrP C ) of quinacrine, pyridine dicarbonitrile, diphenylthiazole and diphenyloxazole analogs applying different linear and non-linear chemometric regression techniques, including univariate linear regression, multiple linear regression, partial least squares regression and artificial neural networks. The QSAR analysis distinguished molecular lipophilicity as an important factor that contributes to the binding affinity. Principal component analysis was used in order to reveal similarities or dissimilarities among the studied compounds. The analysis of in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) parameters was conducted. The ranking of the studied analogs on the basis of their ADMET parameters was done applying the sum of ranking differences, as a relatively new chemometric method. The main aim of the study was to reveal the most important molecular features whose changes lead to the changes in the binding affinities of the studied compounds. Another point of view on the binding affinity of the most promising analogs was established by application of molecular docking analysis. The results of the molecular docking were proven to be in agreement with the experimental outcome. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Multiple QSAR models, pharmacophore pattern and molecular docking analysis for anticancer activity of α, β-unsaturated carbonyl-based compounds, oxime and oxime ether analogues

    Science.gov (United States)

    Masand, Vijay H.; El-Sayed, Nahed N. E.; Bambole, Mukesh U.; Quazi, Syed A.

    2018-04-01

    Multiple discrete quantitative structure-activity relationships (QSARs) models were constructed for the anticancer activity of α, β-unsaturated carbonyl-based compounds, oxime and oxime ether analogues with a variety of substituents like sbnd Br, sbnd OH, -OMe, etc. at different positions. A big pool of descriptors was considered for QSAR model building. Genetic algorithm (GA), available in QSARINS-Chem, was executed to choose optimum number and set of descriptors to create the multi-linear regression equations for a dataset of sixty-nine compounds. The newly developed five parametric models were subjected to exhaustive internal and external validation along with Y-scrambling using QSARINS-Chem, according to the OECD principles for QSAR model validation. The models were built using easily interpretable descriptors and accepted after confirming statistically robustness with high external predictive ability. The five parametric models were found to have R2 = 0.80 to 0.86, R2ex = 0.75 to 0.84, and CCCex = 0.85 to 0.90. The models indicate that frequency of nitrogen and oxygen atoms separated by five bonds from each other and internal electronic environment of the molecule have correlation with the anticancer activity.

  16. (Liquid + liquid) equilibrium at T = 298.15 K for ternary mixtures of alkane + aromatic compounds + imidazolium-based ionic liquids

    International Nuclear Information System (INIS)

    Domínguez, Irene; Requejo, Patricia F.; Canosa, José; Domínguez, Ángeles

    2014-01-01

    Highlights: • The LLE ternary phase diagrams with 2 imidazolium-based ionic liquids were measured. • The LLE data were experimental determined at T = 298.15 K and p = 1 atm. • Mixtures of (octane or nonane) and (benzene or toluene or ethylbenzene) were studied. • LLE experimental data were correlated with NRTL and UNIQUAC thermodynamic models. - Abstract: Ionic liquids, with their unique and tunable properties, can be an advantageous alternative as extractive solvents in separation processes involving systems containing aliphatic and aromatic hydrocarbons. In this work, (liquid + liquid) equilibrium (LLE) data for the ternary systems {nonane (1) + benzene (2) + 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [BMim][NTf 2 ] (3)}, {octane (1) + benzene (2) + 1-methyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide, [PMim][NTf 2 ] (3)}, and {nonane (1) + aromatic compound (benzene or toluene or ethylbenzene) (2) + [PMim][NTf 2 ] (3)} were determined at T = 298.15 K and atmospheric pressure. Selectivity and solute distribution ratio, derived from the equilibrium data, were used to determine if this ionic liquid can be considered as a potential solvent for the separation of aromatic compounds (benzene, toluene, and ethylbenzene) from alkanes (octane and nonane). The experimental data were satisfactorily correlated with NRTL and UNIQUAC models

  17. Structure of as cast L12 compounds in Al3Zr-base alloys containing Cu and Mn

    International Nuclear Information System (INIS)

    Virk, I.S.; Varin, R.A.

    1991-01-01

    It was first shown that the low symmetry, tetragonal DO 23 crystal structure of Al 3 Zr intermetallic can be changed to the related cubic L1 2 crystal structure by alloying with Ni (Al 5 NiZr 2 ) and Cu(Al 5 CuZr 2 ). It has been reported that previous work has successfully modified Al 3 Zr with Fe, Cu, Cr and Ni obtaining nearly single phase materials with L1 2 structure. However, they only studied the microstructure and mechanical properties of Fe - modified intermetallic (Al-6at% Fe-25at% Zr). The purpose of the paper is to describe and interpret experimental observations on the microstructure of Al 5 CuZr 2 and Al 66 Mn 9 Zr 25 (at.%) modifications of base Al 3 Zr intermetallic. The one modified with Mn has not been reported in literature although its Al 3 Ti - base counterpart has recently been successfully produced (3, 4)

  18. Sun batteries module based on А3В5 compounds with concentrators of sun energy and system of heatsink

    Directory of Open Access Journals (Sweden)

    Vakiv M.

    2010-03-01

    Full Text Available Characteristics of technology of manufacturing epitaxial structures GaAs(AlGaAs/InGaP with two active p–n-junctions for photocells which are able to work at concentrated solar radiation are considered. New suitable for industry technology of manufacturing and structure of solar batteries module based on epitaxial structures GaAs with Fresnel lens as concentrators of solar energy and a heat sink on the base of a heat pipe, equipped with a radiator sheet are developed. In conditions of 500-fold concentration of natural solar illumination at AM1,5 and 27,8% COE of a photocell, the electric power that is generated by the module reaches 78 Vt.

  19. Synthesis, crystal structure and conformational studies of Schiff-base compound 2-{[4-(Phenyldiazenyl)phenyl] iminomethyl}-5-bromophenolc

    Czech Academy of Sciences Publication Activity Database

    Khalaji, A.D.; Fejfarová, Karla; Dušek, Michal; Chermahini, A.N.

    2012-01-01

    Roč. 42, č. 2 (2012), s. 136-140 ISSN 1074-1542 Grant - others:AV ČR(CZ) AP0701 Program:Akademická prémie - Praemium Academiae Institutional research plan: CEZ:AV0Z10100521 Keywords : Shiff bases * crystal structure * X-ray diffraction * Jana2006 Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.513, year: 2012

  20. Analysis of A-15 phase in the system Nb-Au

    International Nuclear Information System (INIS)

    Silveira, M.F. da.

    1982-01-01

    The Nb-Au system contains a A-15 structure with a superconducting critical temperature of the order of 11 K. According to the actually available phase diagrams there is some incertainty, whether the stoichiometric composition Nb 3 Au (75% at. Nb and 25% at. Au) occurs within the limits of stability. In the present work the samples (alloys of Nb and Au) are produced using a technique of melting by condenser discharge. The advantage of this technique consists in the possibility to obtain samples with compositions exceeding the limits of stability, as shown by lattice parameter analyses of the phase A-2 (Nb - solid solution) samples. The A-15 phase is obtained by heat treatments of samples crystallized originally in the A-2 structure. The inductively determined critical temperatures are close to the highest reported in the literature for this compound (11,5 K). Further we show by lattice parameter analyses that we are able to obtain the A-15 phase also with metastable compositions, very probably inclusively with the stoichiometric composition. (author) [pt

  1. Technetium compounds

    International Nuclear Information System (INIS)

    Murphy, C.A. de; Ferro F, G.

    2003-01-01

    The first radiopharmaceuticals of 99m Tc, also call of 'first generation' as colloids, aggregates and simple complexes were developed with relative easiness without it was necessary a wide understanding of its chemical structure. In the radiopharmaceuticals of 'second generation' were included those derived of the HIDA for hepatobiliary images, MAG3 and EC for images of tubular renal de purification, HMPAO and ECD for images of cerebral perfusion and MIBI and tetrofosmin for images of heart perfusion, that which implies a bigger demand in terms of the chemical knowledge. At the moment, we can affirm that the future of the radiopharmaceuticals of 99m Tc is based on the use of small and relevant biomolecules with high biological activity that allow the visualization in vivo of specific receiving sites and/or its expression in diverse pathologies. It is for it that with the 'third generation' is necessary a wide one knowledge of the chemistry of the technetium that allows the design and characterization of highly specific bio complexes. In this book, although focused mainly to the chemistry of the Tc, a brief revision is also presented on the main biologically active molecules that, coordinated the 99m Tc, present a high recognition In vivo for specific receivers. (Author)

  2. 26 CFR 31.3401(a)(15)-1 - Moving expenses.

    Science.gov (United States)

    2010-04-01

    ...) EMPLOYMENT TAXES AND COLLECTION OF INCOME TAX AT SOURCE EMPLOYMENT TAXES AND COLLECTION OF INCOME TAX AT SOURCE Collection of Income Tax at Source § 31.3401(a)(15)-1 Moving expenses. (a) An amount paid to or on... contemplated by the statute may be based upon any evidence reasonably sufficient to induce such belief, even...

  3. Fabrication of an Amperometric Flow-Injection Microfluidic Biosensor Based on Laccase for In Situ Determination of Phenolic Compounds

    Directory of Open Access Journals (Sweden)

    Juan C. Gonzalez-Rivera

    2015-01-01

    Full Text Available We aim to develop an in situ microfluidic biosensor based on laccase from Trametes pubescens with flow-injection and amperometry as the transducer method. The enzyme was directly immobilized by potential step chronoamperometry, and the immobilization was studied using cyclic voltammetry and electrochemical impedance spectroscopy. The electrode response by amperometry was probed using ABTS and syringaldazine. A shift of interfacial electron transfer resistance and the electron transfer rate constant from 18.1 kΩ to 3.9 MΩ and 4.6 × 10−2 cm s−1 to 2.1 × 10−4 cm s−1, respectively, evidenced that laccase was immobilized on the electrode by the proposed method. We established the optimum operating conditions of temperature (55°C, pH (4.5, injection flow rate (200 µL min−1, and applied potential (0.4 V. Finally, the microfluidic biosensor showed better lower limit of detection (0.149 µM and sensitivity (0.2341 nA µM−1 for ABTS than previous laccase-based biosensors and the in situ operation capacity.

  4. Batch and Flow Photochemical Benzannulations Based on the Reaction of Ynamides and Diazo Ketones. Application to the Synthesis of Polycyclic Aromatic and Heteroaromatic Compounds

    Science.gov (United States)

    Willumstad, Thomas P.; Haze, Olesya; Mak, Xiao Yin; Lam, Tin Yiu; Wang, Yu-Pu; Danheiser*, Rick L.

    2013-01-01

    Highly substituted polycyclic aromatic and heteroaromatic compounds are produced via a two-stage tandem benzannulation/cyclization strategy. The initial benzannulation step proceeds via a pericyclic cascade mechanism triggered by thermal or photochemical Wolff rearrangement of a diazo ketone. The photochemical process can be performed using a continuous flow reactor which facilitates carrying out reactions on a large scale and minimizes the time required for photolysis. Carbomethoxy ynamides as well as more ketenophilic bissilyl ynamines and N-sulfonyl and N-phosphoryl ynamides serve as the reaction partner in the benzannulation step. In the second stage of the strategy, RCM generates benzofused nitrogen heterocycles, and various heterocyclization processes furnish highly substituted and polycyclic indoles of types that were not available by using the previous cyclobutenone-based version of the tandem strategy. PMID:24116731

  5. Antimicrobial Activity of Chlorhexidine, Peracetic acid/ Peroxide hydrogen and Alcohol based compound on Isolated Bacteria in Madani Heart Hospital, Tabriz, Azerbaijan, Iran

    Directory of Open Access Journals (Sweden)

    Reza Ghotaslou

    2012-06-01

    Full Text Available Purpose: The aim of present study was to investigate the effect of chemical agents on the clinical isolates in Madani Heart Hospital, Tabriz, Iran. Methods: The minimum bactericide concentration (MBC of disinfectants including chlorhexidine (Fort, peracetic acid (Micro and an alcohol based compound (Deconex on selected bacteria at various dilutions were determined by the standard suspension technique. Results: MBC of Micro, Fort and Deconex were 2-128 mg/L, 2-64 mg/L and 4 - 32 mg/L, respectively. The Gram negative bacteria were more resistance to disinfectant relation to Gram positive bacteria. Conclusion: The results showed that these agents are able to eradicate the bacteria and they can be used lonely.

  6. Novel maturity parameters for mature to over-mature source rocks and oils based on the distribution of phenanthrene series compounds

    Directory of Open Access Journals (Sweden)

    Zixiang Wang

    2016-03-01

    Two additional novel and an optimized maturation parameters based on the distribution of phenanthrene series compounds are proposed and their relationships to EasyRo% (x are established: log(MPs/P = 0.19x + 0.08 (0.9% < EasyRo% < 2.1%; log(MPs/P = 0.64x − 0.86 (2.1% < EasyRo% < 3.4%; log(DMPs/TMPs = 0.71x − 0.55 (0.9% < EasyRo% < 3.4%; log(MTR = 0.84x − 0.75 (0.9% < EasyRo% < 3.4%. These significant positive correlations are strong argument for using log(MPs/P, log(DMPs/TMPs and log(MTR as maturity parameters, especially for mature to over-mature source rocks.

  7. Antimicrobial Activity of Chlorhexidine, Peracetic acid/ Peroxide hydrogen and Alcohol based compound on Isolated Bacteria in Madani Heart Hospital, Tabriz, Azerbaijan, Iran

    Science.gov (United States)

    Ghotaslou, Reza; Bahrami, Nashmil

    2012-01-01

    Purpose: The aim of present study was to investigate the effect of chemical agents on the clinical isolates in Madani Heart Hospital, Tabriz, Iran. Methods: The minimum bactericide concentration (MBC) of disinfectants including chlorhexidine (Fort), peracetic acid (Micro) and an alcohol based compound (Deconex) on selected bacteria at various dilutions were determined by the standard suspension technique. Results: MBC of Micro, Fort and Deconex were 2-128 mg/L, 2-64 mg/L and 4 - 32 mg/L, respectively. The Gram negative bacteria were more resistance to disinfectant relation to Gram positive bacteria. Conclusion: The results showed that these agents are able to eradicate the bacteria and they can be used lonely. PMID:24312771

  8. Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds.

    Science.gov (United States)

    Shan, Peng; Peng, Silong; Zhao, Yuhui; Tang, Liang

    2016-03-01

    An analysis of binary mixtures of hydroxyl compound by Attenuated Total Reflection Fourier transform infrared spectroscopy (ATR FT-IR) and classical least squares (CLS) yield large model error due to the presence of unmodeled components such as H-bonded components. To accommodate these spectral variations, polynomial-based least squares (LSP) and polynomial-based total least squares (TLSP) are proposed to capture the nonlinear absorbance-concentration relationship. LSP is based on assuming that only absorbance noise exists; while TLSP takes both absorbance noise and concentration noise into consideration. In addition, based on different solving strategy, two optimization algorithms (limited-memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) algorithm and Levenberg-Marquardt (LM) algorithm) are combined with TLSP and then two different TLSP versions (termed as TLSP-LBFGS and TLSP-LM) are formed. The optimum order of each nonlinear model is determined by cross-validation. Comparison and analyses of the four models are made from two aspects: absorbance prediction and concentration prediction. The results for water-ethanol solution and ethanol-ethyl lactate solution show that LSP, TLSP-LBFGS, and TLSP-LM can, for both absorbance prediction and concentration prediction, obtain smaller root mean square error of prediction than CLS. Additionally, they can also greatly enhance the accuracy of estimated pure component spectra. However, from the view of concentration prediction, the Wilcoxon signed rank test shows that there is no statistically significant difference between each nonlinear model and CLS. © The Author(s) 2016.

  9. An exposure-based framework for grouping pollutants for a cumulative risk assessment approach: case study of indoor semi-volatile organic compounds.

    Science.gov (United States)

    Fournier, Kevin; Glorennec, Philippe; Bonvallot, Nathalie

    2014-04-01

    Humans are exposed to a large number of contaminants, many of which may have similar health effects. This paper presents a framework for identifying pollutants to be included in a cumulative risk assessment approach. To account for the possibility of simultaneous exposure to chemicals with common toxic modes of action, the first step of the traditional risk assessment process, i.e. hazard identification, is structured in three sub-steps: (1a) Identification of pollutants people are exposed to, (1b) identification of effects and mechanisms of action of these pollutants, (1c) grouping of pollutants according to similarity of their mechanism of action and health effects. Based on this exposure-based grouping we can derive "multi-pollutant" toxicity reference values, in the "dose-response assessment" step. The approach proposed in this work is original in that it is based on real exposures instead of a limited number of pollutants from a unique chemical family, as traditionally performed. This framework is illustrated by the case study of semi-volatile organic compounds in French dwellings, providing insights into practical considerations regarding the accuracy of the available toxicological information. This case study illustrates the value of the exposure-based approach as opposed to the traditional cumulative framework, in which chemicals with similar health effects were not always included in the same chemical class. Copyright © 2014 Elsevier Inc. All rights reserved.

  10. Development of Ni-Based Catalysts Derived from Hydrotalcite-Like Compounds Precursors for Synthesis Gas Production via Methane or Ethanol Reforming

    Directory of Open Access Journals (Sweden)

    Ya-Li Du

    2017-02-01

    Full Text Available As a favorably clean fuel, syngas (synthesis gas production has been the focus of concern in past decades. Substantial literatures reported the syngas production by various catalytic reforming reactions particularly in methane or ethanol reforming. Among the developed catalysts in these reforming processes, Ni-based catalysts from hydrotalcite-like compounds (HTLcs precursors have drawn considerable attention for their preferable structural traits. This review covers the recent literature reporting syngas production with Ni-based catalysts from HTLc precursors via methane or ethanol reforming. The discussion was initiated with catalyst preparation (including conventional and novel means, followed by subsequent thermal treatment processes, then composition design and the addition of promoters in these catalysts. As Ni-based catalysts have thermodynamic potential to deactivate because of carbon deposition or metal sintering, measures for dealing with these problems were finally summarized. To obtain optimal catalytic performances and resultantly better syngas production, based on analyzing the achievements of the references, some perspectives were finally proposed.

  11. Rubber compounding and processing

    CSIR Research Space (South Africa)

    John, MJ

    2014-06-01

    Full Text Available This chapter presents an overview on the compounding and processing techniques of natural rubber compounds. The introductory portion deals with different types of rubbers and principles of rubber compounding. The primary and secondary fillers used...

  12. A novel approach toward the synthesis of some new tridentate Schiff bases from anil-like compounds

    Directory of Open Access Journals (Sweden)

    Bagheri Fatemeh

    2016-01-01

    Full Text Available A novel method was developed for synthesizing a series of new three dentate Schiff base ligands starting from hydroxynaphthalidene pyrimidinyl amines with o-phenylenediamines or o-aminophenol or 2-amino-3-hydroxy-pyri-dine in the presence of formic acid catalyst under solvent-free conditions. In these reactions [1+1] condensation product as half-unit ligand was obtained. Moreover, the reaction of hydroxynaphthalidene pyrimidinyl amines with 3,4-diamino-pyridine and 1,8-naphthalenediamine lead to the formation of C2-naphthylated imidazopyridine and dihydropyrimidine, respectively. The attractive features of this protocol are: use of inexpensive catalyst, operationally simple, short reaction times, easy handling, and good yields.

  13. Multilayer photosensitive structures based on porous silicon and rare-earth-element compounds: Study of spectral characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Kirsanov, N. Yu.; Latukhina, N. V., E-mail: natalat@yandex.ru; Lizunkova, D. A.; Rogozhina, G. A. [Samara National Research University (Russian Federation); Stepikhova, M. V. [Russian Academy of Sciences, Institute for Physics of Microstructures (Russian Federation)

    2017-03-15

    The spectral characteristics of the specular reflectance, photosensitivity, and photoluminescence (PL) of multilayer structures based on porous silicon with rare-earth-element (REE) ions are investigated. It is shown that the photosensitivity of these structures in the wavelength range of 0.4–1.0 μm is higher than in structures free of REEs. The structures with Er{sup 3+} ions exhibit a luminescence response at room temperature in the spectral range from 1.1 to 1.7 μm. The PL spectrum of the erbium impurity is characterized by a fine line structure, which is determined by the splitting of the {sup 4}I{sub 15/2} multiplet of the Er{sup 3+} ion. It is shown that the structures with a porous layer on the working surface have a much lower reflectance in the entire spectral range under study (0.2–1.0 μm).

  14. A new ion selective electrode for cesium (I) based on calix[4]arene-crown-6 compounds.

    Science.gov (United States)

    Ramanjaneyulu, P S; Kumar, Abha Naveen; Sayi, Y S; Ramakumar, K L; Nayak, S K; Chattopadhyay, S

    2012-02-29

    A polyvinylchloride (PVC) based liquid membrane ion selective electrode (ISE) for cesium has been developed. 25,27-Dihydroxycalix[4]arene-crown-6 (L1), 5,11,17,23-tetra-tert-butyl-25,27-dimethoxycalix[4]arene-crown-6 (L2) and 25,27-bis(1-octyloxy)calix[4]arene-crown-6 (L3) were investigated for their use as ionophores. The cation exchange resin DOWEX-50W was used to maintain low activity Cs+ in inner filling solution to improve the performance. The best response for cesium was observed with L3 along with optimized membrane constituents and composition. Excellent Nernstian response (56.6 mV/decade of Cs(I)) over the concentration range 10(-7) to 10(-2)M of Cs(I) was obtained with a fast response time of less than 10s. Detection limit for Cs(I) using the present ISE is 8.48×10(-8) M Cs(I). Separate solution method (SSM) was applied to ascertain the selectivity for Cs(I) over alkali, alkaline earth and transition metal ions. The response of ISE for Cs(I) was fairly constant over the pH range of 4-11. The lifetime of the electrode is 10 months which is the highest life for any membrane based Cs-ISE so far developed. The concentration of cesium ion in two simulated high level active waste streams was determined and results agreed well with those obtained independently employing AAS. Copyright © 2011 Elsevier B.V. All rights reserved.

  15. Radiation effects on superconductivity in A15 materials

    International Nuclear Information System (INIS)

    Faehnle, M.

    1981-01-01

    At present the A15 superconductor Nb 3 Sn is one of the most attractive materials for the design of magnet systems for fusion reactors. There the materials are exposed to a high flux of neutrons up to 10 18 to 10 19 n/cm 2 during a continuous fusion reactor operation within ten years. As a result the critical parameters of the superconducting materials are changed which must be taken into account when designing reliable magnet systems. The neutron radiation damage in A15 materials thereby is characterized by small highly disordered regions within a less disordered matrix. The highly disordered regions are responsible for the increase of the critical current density after low-dose neutron irradiation of non-optimized materials and have an influence on the superconducting transition width. In contrast, the change of the superconducting parameters after high-dose irradiation may be understood essentially by considering the properties of the matrix alone. 23 refs

  16. Plasmonic photocatalysts based on silver nanoparticles - layered double hydroxides for efficient removal of toxic compounds using solar light

    Science.gov (United States)

    Gilea, Diana; Radu, Teodora; Muresanu, Mihaela; Carja, Gabriela

    2018-06-01

    Plasmon-enhanced photocatalysis holds important promise for chemical processes and outcomes. We present here the self-assemblies of silver nanoparticles (AgNP)/layered double hydroxides (LDHs: MeAlLDHs with Me2+ = Zn2+;Mg2+) and their derived AgNP/MMOs (type AgNP/MgAl2O4; AgNP/ZnO/ZnAl2O4) as novel plasmonic photocatalysts exhibiting activity for phenol photodegradation from aqueous solution by solar-light. The fabrication procedure of AgNP/LDHs assemblies is simple and cost effective and is based on the in-situ synthesis of AgNP on the LDHs matrices during the reconstruction of MgAlLDH and ZnAlLDH in the aqueous solution of Ag2SO4. The tested catalysts were thoroughly investigated - techniques to obtain information on their crystalline structure (XRD), surface properties (XPS), morphological features (TEM) and optical properties (UV-vis). The results show that the solar photocatalytic response of the catalysts is ascribed to the plasmonic response of AgNP though the catalytic efficiency is strongly influenced by the composition of the MeAlLDHs. The best photocatalytic performance was obtained on AgNP/ZnAlLDH750 catalyst that degraded 100% of phenol after 80 min of irradiation with solar light. The results reveal the high potential to tailor AgNP/LDHs and AgNP/MMOs as efficient photo-functional plasmonic hybrids for waste-water cleaning.

  17. Novel alginate-based nanocarriers as a strategy to include high concentrations of hydrophobic compounds in hydrogels for topical application

    International Nuclear Information System (INIS)

    Nguyen, H T P; Munnier, E; Souce, M; Perse, X; David, S; Bonnier, F; Cohen-Jonathan, S; Chourpa, I; Vial, F; Yvergnaux, F; Perrier, T

    2015-01-01

    The cutaneous penetration of hydrophobic active molecules is of foremost concern in the dermatology and cosmetic formulation fields. The poor solubility in water of those molecules limits their use in hydrophilic forms such as gels, which are favored by patients with chronic skin disease. The aim of this work is to design a novel nanocarrier of hydrophobic active molecules and to determine its potential as an ingredient of a topical form. The nanocarrier consists of an oily core surrounded by a protective shell of alginate, a natural polysaccharide isolated from brown algae. These calcium alginate-based nanocarriers (CaANCs) were prepared at room temperature and without the use of organic solvent by an accelerated nanoemulsification-polymer crosslinking method. The size (hydrodynamic diameter ∼200 nm) and surface charge (zeta potential ∼ − 30 mV) of the CaANCs are both compatible with their application on skin. CaANCs loaded with a fluorescent label were stable in model hydrophilic galenic forms under different storage conditions. Curcumin was encapsulated in CaANCs with an efficiency of ∼95%, fully retaining its antioxidant activity. The application of the curcumin-loaded CaANCs on excised human skin led to a significant accumulation of the active molecules in the upper layers of the skin, asserting the potential of these nanocarriers in active pharmaceutical and cosmetic ingredients topical delivery. (paper)

  18. Novel alginate-based nanocarriers as a strategy to include high concentrations of hydrophobic compounds in hydrogels for topical application

    Science.gov (United States)

    Nguyen, H. T. P.; Munnier, E.; Souce, M.; Perse, X.; David, S.; Bonnier, F.; Vial, F.; Yvergnaux, F.; Perrier, T.; Cohen-Jonathan, S.; Chourpa, I.

    2015-06-01

    The cutaneous penetration of hydrophobic active molecules is of foremost concern in the dermatology and cosmetic formulation fields. The poor solubility in water of those molecules limits their use in hydrophilic forms such as gels, which are favored by patients with chronic skin disease. The aim of this work is to design a novel nanocarrier of hydrophobic active molecules and to determine its potential as an ingredient of a topical form. The nanocarrier consists of an oily core surrounded by a protective shell of alginate, a natural polysaccharide isolated from brown algae. These calcium alginate-based nanocarriers (CaANCs) were prepared at room temperature and without the use of organic solvent by an accelerated nanoemulsification-polymer crosslinking method. The size (hydrodynamic diameter ˜200 nm) and surface charge (zeta potential ˜ - 30 mV) of the CaANCs are both compatible with their application on skin. CaANCs loaded with a fluorescent label were stable in model hydrophilic galenic forms under different storage conditions. Curcumin was encapsulated in CaANCs with an efficiency of ˜95%, fully retaining its antioxidant activity. The application of the curcumin-loaded CaANCs on excised human skin led to a significant accumulation of the active molecules in the upper layers of the skin, asserting the potential of these nanocarriers in active pharmaceutical and cosmetic ingredients topical delivery.

  19. Electrochemical and Computational Studies on the Electrocatalytic Effect of Conducting Polymers toward the Redox Reactions of Thiadiazole-Based Thiolate Compounds

    KAUST Repository

    Rodríguez-Calero, Gabriel G.

    2010-04-08

    We have studied the electrocatalytic effects of polythiophene-based conducting polymers toward the redox reactions of the dilithium salt of the thiadiazole-based dithiol compound 2,5-dimercapto-1,3,4-thiodiazole (DMcT-2Li) via cyclic voltammetry (CV), rotating-disk electrode voltammetry, and electrochemical impedance spectroscopy (EIS). We have found that the electrocatalytic activity of the conducting polymers is strongly influenced by the potential range over which the polymers are electrically conductive (i.e., window of conductivity), which was tuned by employing different electron-donating groups at the 3- or 3,4-positions of polythiophene (PTh). Both poly(3,4-ethylenedioxythiophene) (PEDOT) and poly(3,4-propylenedioxythiophene) (PProDOT), whose windows of conductivity exhibited a good overlap with the formal potential for the dimerization process of DMcT-2Li; E0′ d (?0.54 V versus Ag/Ag+) exhibited electrocatalytic activity toward both the oxidation and reduction processes of DMcT-2Li. On the other hand, PTh, poly(3-methylthiophene) (PMTh), and poly(3,4- dimethoxythiophene) (PDMTh), whose windows of conductivity did not overlap with E0′d, did not exhibit electrocatalytic activity. The standard charge transfer rate constants for the dimerization process of DMcT-2Li at PEDOT, PProDOT, and PDMTh film-modified glassy carbon electrodes (GCEs) were estimated to be 7.4 - 10?4, 3.2 - 10?4, and 6.9 - 10?5 cm/s while the rate constant was 6.3 - 10?5 cm/s at an unmodified GCE. Moreover, EIS studies for PEDOT, PProDOT, and PDMTh film-modified GCEs indicated the smallest charge transfer resistance for a PEDOT film and highest for a PDMTh film at E0′d, indicating that the higher the electrical conductivity of a film at E 0′d the higher the electrocatalytic activity toward the redox reactions of DMcT-2Li. These results clearly indicate that in order to accelerate the redox reactions of DMcT-2Li (and likely of other organosulfur compounds) the window of conductivity

  20. Electrochemical and Computational Studies on the Electrocatalytic Effect of Conducting Polymers toward the Redox Reactions of Thiadiazole-Based Thiolate Compounds

    KAUST Repository

    Rodríguez-Calero, Gabriel G.; Lowe, Michael A.; Kiya, Yasuyuki; Abruña, Héctor D.

    2010-01-01

    We have studied the electrocatalytic effects of polythiophene-based conducting polymers toward the redox reactions of the dilithium salt of the thiadiazole-based dithiol compound 2,5-dimercapto-1,3,4-thiodiazole (DMcT-2Li) via cyclic voltammetry (CV), rotating-disk electrode voltammetry, and electrochemical impedance spectroscopy (EIS). We have found that the electrocatalytic activity of the conducting polymers is strongly influenced by the potential range over which the polymers are electrically conductive (i.e., window of conductivity), which was tuned by employing different electron-donating groups at the 3- or 3,4-positions of polythiophene (PTh). Both poly(3,4-ethylenedioxythiophene) (PEDOT) and poly(3,4-propylenedioxythiophene) (PProDOT), whose windows of conductivity exhibited a good overlap with the formal potential for the dimerization process of DMcT-2Li; E0′ d (?0.54 V versus Ag/Ag+) exhibited electrocatalytic activity toward both the oxidation and reduction processes of DMcT-2Li. On the other hand, PTh, poly(3-methylthiophene) (PMTh), and poly(3,4- dimethoxythiophene) (PDMTh), whose windows of conductivity did not overlap with E0′d, did not exhibit electrocatalytic activity. The standard charge transfer rate constants for the dimerization process of DMcT-2Li at PEDOT, PProDOT, and PDMTh film-modified glassy carbon electrodes (GCEs) were estimated to be 7.4 - 10?4, 3.2 - 10?4, and 6.9 - 10?5 cm/s while the rate constant was 6.3 - 10?5 cm/s at an unmodified GCE. Moreover, EIS studies for PEDOT, PProDOT, and PDMTh film-modified GCEs indicated the smallest charge transfer resistance for a PEDOT film and highest for a PDMTh film at E0′d, indicating that the higher the electrical conductivity of a film at E 0′d the higher the electrocatalytic activity toward the redox reactions of DMcT-2Li. These results clearly indicate that in order to accelerate the redox reactions of DMcT-2Li (and likely of other organosulfur compounds) the window of conductivity