WorldWideScience

Sample records for experimental spectroscopic analysis

  1. Spectroscopic Analysis of Neurotransmitters: A Theoretical and Experimental Raman Study

    Science.gov (United States)

    Alonzo, Matthew

    Surface-enhanced Raman spectroscopy (SERS) was applied to investigate the feasibility in the detection and monitoring of the dopamine (DA) neurotransmitter adsorbed onto silver nanoparticles (Ag NPs) at 10-11 molar, a concentration far below physiological levels. In addition, density functional theory (DFT) calculations were obtained with the Gaussian-09 analytical suite software to generate the theoretical molecular configuration of DA in its neutral, cationic, anionic, and dopaminequinone states for the conversion of computer-simulated Raman spectra. Comparison of theoretical and experimental results show good agreement and imply the presence of dopamine in all of its molecular forms in the experimental setting. The dominant dopamine Raman bands at 750 cm-1 and 795 cm-1 suggest the adsorption of dopaminequinone onto the silver nanoparticle surface. The results of this experiment give good insight into the applicability of using Raman spectroscopy for the biodetection of neurotransmitters.

  2. Spectroscopic analysis and control

    Science.gov (United States)

    Tate; , James D.; Reed, Christopher J.; Domke, Christopher H.; Le, Linh; Seasholtz, Mary Beth; Weber, Andy; Lipp, Charles

    2017-04-18

    Apparatus for spectroscopic analysis which includes a tunable diode laser spectrometer having a digital output signal and a digital computer for receiving the digital output signal from the spectrometer, the digital computer programmed to process the digital output signal using a multivariate regression algorithm. In addition, a spectroscopic method of analysis using such apparatus. Finally, a method for controlling an ethylene cracker hydrogenator.

  3. Experimental study of an oxygen plasma cutting torch: I. Spectroscopic analysis of the plasma jet

    Science.gov (United States)

    Girard, L.; Teulet, Ph; Razafinimanana, M.; Gleizes, A.; Camy-Peyret, F.; Baillot, E.; Richard, F.

    2006-04-01

    An experimental study of the oxygen plasma jet of an OCP 150 cutting torch marketed by Air Liquide is presented. A fast CCD camera is used to visualize the shock wave geometry at the nozzle exit. Optical emission spectroscopy techniques are used to determine the temperature, the electron number density, the pressure and the fraction of nitrogen in the plasma jet between the nozzle exit and the anode. Measurements are performed in a real cutting configuration and compared with the results of a rotating anode device. The influence of several cutting parameters (voltage, torch velocity and plasma producing gas injection pressure) on the macroscopic properties of the arc is dealt with.

  4. Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

    Directory of Open Access Journals (Sweden)

    Jorge Lopez-Cruz

    2013-02-01

    Full Text Available A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyrylpyridine, trans-2-[3-methyl-(m-cyanostyryl]pyridine and trans-4-(m-cyanostyrylpyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT and the Gauge-Including Atomic Orbital (GIAO methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl- substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds.

  5. Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds

    Science.gov (United States)

    Castro, Maria Eugenia; Percino, Maria Judith; Chapela, Victor M.; Ceron, Margarita; Soriano-Moro, Guillermo; Lopez-Cruz, Jorge; Melendez, Francisco J.

    2013-01-01

    A combined theoretical and experimental study on the structure, infrared, UV-Vis and 1H NMR data of trans-2-(m-cyanostyryl)pyridine, trans-2-[3-methyl-(m-cyanostyryl)] pyridine and trans-4-(m-cyanostyryl)pyridine is presented. The synthesis was carried out with an efficient Knoevenagel condensation using green chemistry conditions. Theoretical geometry optimizations and their IR spectra were carried out using the Density Functional Theory (DFT) in both gas and solution phases. For theoretical UV-Vis and 1H NMR spectra, the Time-Dependent DFT (TD-DFT) and the Gauge-Including Atomic Orbital (GIAO) methods were used, respectively. The theoretical characterization matched the experimental measurements, showing a good correlation. The effect of cyano- and methyl-substituents, as well as of the N-atom position in the pyridine ring on the UV-Vis, IR and NMR spectra, was evaluated. The UV-Vis results showed no significant effect due to electron-withdrawing cyano- and electron-donating methyl-substituents. The N-atom position, however, caused a slight change in the maximum absorption wavelengths. The IR normal modes were assigned for the cyano- and methyl-groups. 1H NMR spectra showed the typical doublet signals due to protons in the trans position of a double bond. The theoretical characterization was visibly useful to assign accurately the signals in IR and 1H NMR spectra, as well as to identify the most probable conformation that could be present in the formation of the styrylpyridine-like compounds. PMID:23429190

  6. Vibrational spectroscopic analysis of aluminum phthalocyanine chloride. experimental and DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Soliman, I.M., E-mail: solidhima@gmail.com [Physics Department, Faculty of Science, Ain Shams University, Abbasia, Cairo (Egypt); El-Nahass, M.M. [Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo (Egypt); Eid, Kh.M. [Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo (Egypt); Physics department, Bukairiayh for Sciences & Arts, Quassim University, Quassim (Saudi Arabia); Ammar, H.Y. [Physics Department, Faculty of Arts and science, Najran University, Najran (Saudi Arabia)

    2016-06-15

    In this work, we report a combined experimental and theoretical study of aluminum phthalocyanine chloride (AlPcCl). The FT-IR and Raman spectra of AlPcCl were recorded and analyzed. The density functional theory (DFT) computations have been performed at B3LYP/6-31g and B3LYP/6-311g to derive equilibrium geometry, vibrational wavenumbers, intensity and NLO properties. All the observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds. The natural bond orbital (NBO) calculations were performed to study the atomic charge distribution of the investigated compound. The calculated results showed that dipole moment of the investigated compound was 4.68 Debye and HOMO-LUMO energy gap was 2.14 eV. The lowering of frontier orbital gap appears to be the cause of its enhanced charge transfer interaction.

  7. Spectroscopic analysis of optoelectronic semiconductors

    CERN Document Server

    Jimenez, Juan

    2016-01-01

    This book deals with standard spectroscopic techniques which can be used to analyze semiconductor samples or devices, in both, bulk, micrometer and submicrometer scale. The book aims helping experimental physicists and engineers to choose the right analytical spectroscopic technique in order to get specific information about their specific demands. For this purpose, the techniques including technical details such as apparatus and probed sample region are described. More important, also the expected outcome from experiments is provided. This involves also the link to theory, that is not subject of this book, and the link to current experimental results in the literature which are presented in a review-like style. Many special spectroscopic techniques are introduced and their relationship to the standard techniques is revealed. Thus the book works also as a type of guide or reference book for people researching in optical spectroscopy of semiconductors.

  8. Spectroscopic and chemical reactivity analysis of D-Myo-Inositol ...

    Indian Academy of Sciences (India)

    2017-06-20

    Jun 20, 2017 ... Home; Journals; Pramana – Journal of Physics; Volume 89; Issue 1. Spectroscopic and chemical reactivity analysis of D-Myo-Inositol using quantum chemical approach and its experimental verification. DEVENDRA P MISHRA ANCHAL SRIVASTAVA R K SHUKLA. Special Issue Volume 89 Issue 1 July ...

  9. Composite heat damage spectroscopic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Janke, C.J.; Muhs, J.D.; Wachter, E.A.; Ziegler, R.E. (Oak Ridge National Lab., TN (USA)); Powell, G.L.; Smyrl, N.R. (Oak Ridge Y-12 Plant, TN (USA)); Philpot, H.E. (Oak Ridge Gaseous Diffusion Plant, TN (USA))

    1990-09-01

    The Oak Ridge National Laboratory/Applied Technology Division (ORNL/ATD) has successfully demonstrated the unique applicability of two spectroscopic techniques that possess the capability of detecting heat damage in IM6/3501-6 laminates and correlation of this damage with the residual mechanical-strength properties. The results on the diffuse reflectance infrared fourier transform (DRIFT) and laser-pumped fluorescence (LPF) spectroscopic techniques, which are capable of rapid, in-service, non-destructive detection and quantitation of heat damage in IM6/3501-6 laminates, is presented. Both of these techniques have been shown to be quite effective at probing the elusive and complex molecular changes that take place in IM6/3501-6 laminates subjected to varying degrees of thermal degradation. Using LPF or DRIFT techniques, it has been shown that laminates having different thermal histories can be readily differentiated from one another due to their characteristic fingerprint'' spectral features. The effects of short-term, elevated temperature heating on the room- temperature compressive interlaminar-shear, and flexural strengths and room-temperature shore-D hardness properties of dry'' and wet'' preconditioned IM6/3501-6 laminates are discussed. Additionally, the geometrical changes and percent-weight-loss measurements of IM6/3501-6 laminates that accompany heat damage are also examined. It was found that below a certain temperature/time exposure threshold, these laminates visually and microscopically appeared to be undamaged but, in fact, may have lost a significant percentage of their original strength. In addition, laminates that were exposed above the temperature/time exposure threshold suffered dramatic geometrical changes and large amounts of weight loss. 32 refs., 39 figs., 10 tabs.

  10. Multivariate analysis methods for spectroscopic blood analysis

    Science.gov (United States)

    Wood, Michael F. G.; Rohani, Arash; Ghazalah, Rashid; Vitkin, I. Alex; Pawluczyk, Romuald

    2012-01-01

    Blood tests are an essential tool in clinical medicine with the ability diagnosis or monitor various diseases and conditions; however, the complexities of these measurements currently restrict them to a laboratory setting. P&P Optica has developed and currently produces patented high performance spectrometers and is developing a spectrometer-based system for rapid reagent-free blood analysis. An important aspect of this analysis is the need to extract the analyte specific information from the measured signal such that the analyte concentrations can be determined. To this end, advanced chemometric methods are currently being investigated and have been tested using simulated spectra. A blood plasma model was used to generate Raman, near infrared, and optical rotatory dispersion spectra with glucose as the target analyte. The potential of combined chemometric techniques, where multiple spectroscopy modalities are used in a single regression model to improve the prediction ability was investigated using unfold partial least squares and multiblock partial least squares. Results show improvement in the predictions of glucose levels using the combined methods and demonstrate potential for multiblock chemometrics in spectroscopic blood analysis.

  11. Spectroscopic Chemical Analysis Methods and Apparatus

    Science.gov (United States)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor); Bhartia, Rohit (Inventor); Lane, Arthur L. (Inventor)

    2017-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.

  12. Molecular structure and vibrational spectroscopic analysis of an antiplatelet drug; clopidogrel hydrogen sulphate (form 2) - A combined experimental and quantum chemical approach

    Science.gov (United States)

    Srivastava, Anubha; Mishra, Soni; Tandon, Poonam; Patel, Sarasvatkumar; Ayala, A. P.; Bansal, A. K.; Siesler, H. W.

    2010-02-01

    Clopidogrel hydrogen sulphate which belongs to a class of medicine called antiplatelet drugs. Chemically it is methyl (+)-(S)-α-(2-chlorophenyl)-4,5,6,7-tetrahydrothieno [3,2- c] pyridine-5-acetate hydrogen sulphate having the empirical formula C 16H 17ClNO 2S.HSO 4 and molecular mass 321.82 g/mol. The present study is confined to vibrational spectroscopy of the polymorph identified as form 2 of the clopidogrel hydrogen sulphate. The vibrational analysis of clopidogrel hydrogen sulphate salt (form 2) considering separately the two counterions has been performed. We also report a theoretical and experimental study of the molecular conformation and vibrational dynamics of the independent moieties of the clopidogrel hydrogen sulphate salt. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by ab initio Hartree-Fock and density functional theory employing B3LYP with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. The calculated wavenumbers after a proper scaling show a very good agreement with the observed values. A complete vibrational assignment is provided for the observed Raman and infrared spectra of clopidogrel hydrogen sulphate form 2.

  13. Spectroscopic Analysis of Planetary Host Stars

    Science.gov (United States)

    Rittipruk, P.; Yushchenko, A.; Kang, Y. W.

    2014-08-01

    We observed the high resolution spectra of extra-solar planet host stars. The spectroscopic data of host stars were observed using the CHIRON echelle spectrometer and R-C Spectrograph for magnetic activity on the SMART-1.5 meter telescope at CTIO, Chile. The analysis of spectroscopic data was performed using URAN and SYNTHE programs. These spectra allow us to determine the effective temperatures, surface gravities, microturbulent velocities and, finally, the chemical composition of the hosts was obtained by spectrum synthesis. One of the targets, namely HD 47536, the host of two planets, appeared to be a halo star with overabundances of neutron capture elements. The effective temperature and the surface gravity of this star are 4400 K and log=1.5 respectively, the iron is underabundant by 0.6 dex. The heavy elements (up to thorium, Z=90) show the overabundances with respect to iron. The signs of accretion of interstellar gas are found in the atmosphere of this star.

  14. Selective spectroscopic methods for water analysis

    Energy Technology Data Exchange (ETDEWEB)

    Vaidya, Bikas [Iowa State Univ., Ames, IA (United States)

    1997-06-24

    This dissertation explores in large part the development of a few types of spectroscopic methods in the analysis of water. Methods for the determination of some of the most important properties of water like pH, metal ion content, and chemical oxygen demand are investigated in detail. This report contains a general introduction to the subject and the conclusions. Four chapters and an appendix have been processed separately. They are: chromogenic and fluorogenic crown ether compounds for the selective extraction and determination of Hg(II); selective determination of cadmium in water using a chromogenic crown ether in a mixed micellar solution; reduction of chloride interference in chemical oxygen demand determination without using mercury salts; structural orientation patterns for a series of anthraquinone sulfonates adsorbed at an aminophenol thiolate monolayer chemisorbed at gold; and the role of chemically modified surfaces in the construction of miniaturized analytical instrumentation.

  15. Experimental modal analysis

    DEFF Research Database (Denmark)

    Ibsen, Lars Bo; Liingaard, Morten

    This technical report concerns the basic theory and principles for experimental modal analysis. The sections within the report are: Output-only modal analysis software (section 1.1), general digital analysis (section 1.2), basics of structural dynamics and modal analysis (section 1.3) and system...

  16. Conformational, electronic, and spectroscopic characterization of isophthalic acid (monomer and dimer structures) experimentally and by DFT

    Science.gov (United States)

    Bardak, F.; Karaca, C.; Bilgili, S.; Atac, A.; Mavis, T.; Asiri, A. M.; Karabacak, M.; Kose, E.

    2016-08-01

    Isophthalic acid (C6H4(CO2H)2) is a noteworthy organic compound widely used in coating and synthesis of resins and the production of commercially important polymers such as drink plastic bottles. The effects of isophthalic acid (IPA) on human health, toxicology, and biodegradability are the main focus of many researchers. Because structural and spectroscopic investigation of molecules provides a deep understanding of interactional behaviors of compounds, this study stands for exploring those features. Therefore, the spectroscopic, structural, electronic, and thermodynamical properties of IPA were thoroughly studied in this work experimentally using UV-Vis, 1H and 13C NMR, FT-IR, FT-Raman and theoretically via DFT and TD-DFT calculations. The UV-Vis absorption spectrum in water was taken in the region 200-400 nm. The NMR chemical shifts (1H and 13C) were recorded in DMSO solution. The infrared and Raman spectra of the solid IPA were recorded in the range of 4000-400 cm- 1 and 3500-50 cm- 1, respectively. DFT and TD-DFT calculations were performed at the level of B3LYP/6-311++G(d,p) in determination of geometrical structure, electronic structure analysis and normal mode. The 13C and 1H nuclear magnetic resonance (NMR) spectra were estimated by using the gauge-invariant atomic orbital (GIAO) method. The scaled quantum mechanics (SQM) method was used to determine the total energy distribution (TED) to assign the vibrational modes accurately. Weak interactions such as hydrogen bonding and Van der Walls were analyzed via reduced density gradient (RDG) analysis in monomeric and dimeric forms. Furthermore, the excitation energies, density of state (DOS) diagram, thermodynamical properties, molecular electro-static potential (MEP), and nonlinear optical (NLO) properties were obtained.

  17. SPECTROSCOPIC STUDIES AND THERMAL ANALYSIS OF LEAD ...

    African Journals Online (AJOL)

    a

    KEY WORDS: Lead, Tin, Schiff base, Infrared spectra, Thermal analysis. INTRODUCTION ... elemental analysis, infrared spectra as well as by their thermal analysis (DTA and TG). Analysis results are reported in Table 1. The percentage of lead and tin metals were determined using ..... PbO + 5C + 10C2H2 + N2 + CO.

  18. Experimental validation of the partial coherence model in spectroscopic ellipsometry and Mueller matrix polarimetry

    Science.gov (United States)

    Miranda-Medina, M.; Garcia-Caurel, E.; Peinado, A.; Stchakovsky, M.; Hingerl, K.; Ossikovski, R.

    2017-11-01

    In this contribution, a recently advanced analytical approach for addressing partial coherence in spectroscopic polarimetric measurements is experimentally validated. The approach is based on the fundamental representation of the measurement process as the convolution of the polarimetric response of the sample and the instrumental function of the measurement system. Experimentally, the optical responses of two optically thick transparent layers were acquired by using spectroscopic Mueller matrix polarimetry at various angles of incidence over two spectral ranges (visible and infrared). The layers are considered isotropic and the loss of coherence is assumed to originate from the finite spectral resolution of the instrument. In parallel with the analytical approximation, the standard numerical approach implemented in commercial software was likewise used to reproduce the polarimetric responses. Excellent agreement between the analytical approximation, the commercial software one and the polarimetric measurements was found. The experimental validation of the analytical approximation represents a time-saving alternative to the numerical approaches used in commercial software and is of potential interest to real-time process monitoring by using spectroscopic ellipsometry or polarimetry.

  19. Spectroscopic analysis of lithium terbium tetrafluoride

    DEFF Research Database (Denmark)

    Christensen, H.P.

    1978-01-01

    . The rare-earth site in LiTbF4 possesses S4 symmetry, which allows six crystal-field parameters. ζ and the six Bim were varied to obtain the best agreement with the experimentally observed levels. Keeping F2=434 cm-1 fixed, a fit with a standard deviation of 12 cm-1 was obtained at 10 K with the following...... were calculated by diagonalizing an effective spin-orbit and crystal-field Hamiltonian in an LS basis. H=Σλi(L→·S→)i+ΣαiΣBimOim, where the parameters λi are functions of the spin-orbit parameter ζ and the Slater parameter F2. The Oim and αi are Racah operators and reduced matrix elements, respectively...

  20. Spectroscopic analysis of bones for forensic studies

    Energy Technology Data Exchange (ETDEWEB)

    Tofanelli, Mirko [Applied and Laser Spectroscopy Laboratory, Institute of Chemistry of Organometallic Compounds, Research Area of CNR, Via G. Moruzzi, 1, 56124 Pisa (Italy); Pardini, Lorenzo [Institut für Physik und IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin (Germany); Borrini, Matteo [Research Centre in Evolutionary Anthropology and Palaeoecology, School of Natural Sciences and Psychology, Liverpool John Moores University, Byrom Street, Liverpool (United Kingdom); Bartoli, Fulvio; Bacci, Alessandra [Department of Biology, University of Pisa, Via A. Volta, 4, 56126 Pisa (Italy); D’Ulivo, Alessandro; Pitzalis, Emanuela; Mascherpa, Marco Carlo; Legnaioli, Stefano; Lorenzetti, Giulia; Pagnotta, Stefano [Applied and Laser Spectroscopy Laboratory, Institute of Chemistry of Organometallic Compounds, Research Area of CNR, Via G. Moruzzi, 1, 56124 Pisa (Italy); Holanda Cavalcanti, Gildo de [Instituto de Fìsica, Universidade Federal Fluminense, Av. Gal. Milton Tavares de Souza, s/no Campus da Praia Vermelha, CEP 24210-346, Niterói, Rio de Janeiro (Brazil); Lezzerini, Marco [Department of Earth Sciences, University of Pisa, Via Santa Maria, 53, 56126 Pisa (Italy); Palleschi, Vincenzo, E-mail: vincenzo.palleschi@cnr.it [Applied and Laser Spectroscopy Laboratory, Institute of Chemistry of Organometallic Compounds, Research Area of CNR, Via G. Moruzzi, 1, 56124 Pisa (Italy)

    2014-09-01

    The elemental analysis of human bones can give information about the dietary habits of the deceased, especially in the last years of their lives, which can be useful for forensic studies. The most important requirement that must be satisfied for this kind of analysis is that the concentrations of analyzed elements are the same as ante mortem. In this work, a set of bones was analyzed using Laser-Induced Breakdown Spectroscopy (LIBS) and validated using Inductively Coupled Plasma–Optical Emission Spectroscopy (ICP-OES), in order to compare those two techniques and to investigate the effect of possible alterations in the elemental concentrations' proportion resulting from the treatment usually applied for preparing the bones for traditional forensic analysis. The possibility that elemental concentrations' changes would occur after accidental or intentional burning of the bones was also studied. - Highlights: • The LIBS analysis of (animal) bones is presented, to establish its feasibility for forensic studies. • Untreated bones and bones subjected to high temperatures (boiled, burned) were analyzed. • A simple calibration, using a single reference sample, gave reasonable quantitative results. • The comparison of the results demonstrates that LIBS analysis can provide nutritional information. • The nutritional information obtained are the same on untreated, boiled and burned bones.

  1. Development of Ultra-sensitive Laser Spectroscopic Analysis Technology

    Energy Technology Data Exchange (ETDEWEB)

    Cha, H. K.; Kim, D. H.; Song, K. S. (and others)

    2007-04-15

    Laser spectroscopic analysis technology has three distinct merits in detecting various nuclides found in nuclear fields. High selectivity originated from small bandwidth of tunable lasers makes it possible to distinguish various kinds of isotopes and isomers. High intensity of focused laser beam makes it possible to analyze ultratrace amount. Remote delivery of laser beam improves safety of workers who are exposed in dangerous environment. Also it can be applied to remote sensing of environment pollution.

  2. Spectroscopic and Electrochemical Analysis of Psychotropic Drugs

    Science.gov (United States)

    Puzanowska-Tarasiewicz, H.; Misiuk, W.; Mielech-Łukasiewicz, K.; Kuźmicka, L.

    2009-01-01

    Psychotropic drugs are an important family of compounds from a medical point of view. Their application in therapy requires methods for the determination in pharmaceutical dosage forms and body fluids. Several methods for their analysis have been reported in the literature. Among the methods, spectrophotometric and electrochemical are very useful for the determination of the drugs. Some of the spectrophotometric methods are based on the formation of the binary and ternary compounds with complexes of metals. The formed compounds are sparingly soluble in water, but quantitatively extracted from aqueous phase into organic solvents and the extracts are intensely colored and stable for a few days. These complexes have been employed in pharmaceutical analysis. The electrochemical procedures are very useful in determination of the psychotropic substances in pharmaceutical preparations. PMID:20177449

  3. GAS CHROMATOGRAPHIC AND SPECTROSCOPIC ANALYSIS OF ...

    African Journals Online (AJOL)

    Peroxyformic acid prepared in-situ was employed for epoxidation of canola oil in the presence of toluene. Gas chromatographic analysis of the product revealed the following species: C16:0; C18:0; C18:1; C18:2; C18:3; monoepoxy C18:0; monoepoxy C18:1; monoepoxy C18:2; diepoxy C18:0; diepoxy C18:1 and triepoxy ...

  4. Quantitative surface spectroscopic analysis of multicomponent polymers

    Science.gov (United States)

    Zhuang, Hengzhong

    Angle-dependent electron spectroscopy for chemical analysis (ESCA) has been successfully used to examine the surface compositional gradient of a multicomponent polymer. However, photoelectron intensities detected at each take-off angle of ESCA measurements are convoluted signals. The convoluted nature of the signal distorts depth profiles for samples having compositional gradients. To recover the true concentration profiles for the samples, a deconvolution program has been described in Chapter 2. The compositional profiles of two classes of important multicomponent polymers, i.e., poly(dimethysiloxane urethane) (PU-DMS) segmented copolymers and fluorinated poly(amide urethane) block copolymers, are achieved using this program. The effects of the polymer molecular structure and the processing variation on its surface compositional profile have been studied. Besides surface composition, it is desirable to know whether the distribution of segment or block lengths at the surface is different than in the bulk, because this aspect of surface structure may lead to properties different than that predicted simply by knowledge of the surface composition and the bulk structure. In Chapter 3, we pioneered the direct determination of the distribution of polydimethylsiloxane (PDMS) segment lengths at the surface of PU-DMS using time-of-flight secondary ion mass spectrometry (SUMS). Exciting preliminary results are provided: for the thick film of PU-DMS with nominal MW of PDMS = 1000, the distribution of the PDMS segment lengths at the surface is nearly identical to that in the bulk, whereas in the case of the thick films of PU-DMS with nominal MW of PDMS = 2400, only those PDMS segments with MW of ca. 1000 preferentially segregated at the surface. As a potential minimal fouling coating or biocompatible cardio-vascular materials, PU-DMS copolymers eventually come into contact with water once in use. Could such an environmental change (from air to aqueous) induce any undesirable

  5. EEL spectroscopic tomography: Towards a new dimension in nanomaterials analysis

    Energy Technology Data Exchange (ETDEWEB)

    Yedra, Lluis, E-mail: llyedra@el.ub.es [Laboratory of Electron Nanoscopies (LENS)-MIND/IN2UB, Dept. d' Electronica, Universitat de Barcelona, c/ Marti Franques 1, E-08028 Barcelona (Spain); CCiT, Scientific and Technological Centers, Universitat de Barcelona, C/Lluis Sole i Sabaris 1, E-08028 Barcelona (Spain); Eljarrat, Alberto [Laboratory of Electron Nanoscopies (LENS)-MIND/IN2UB, Dept. d' Electronica, Universitat de Barcelona, c/ Marti Franques 1, E-08028 Barcelona (Spain); Arenal, Raul [Laboratorio de Microscopias Avanzadas (LMA), Instituto de Nanociencia de Aragon (INA), Universidad de Zaragoza, E-50018 Zaragoza (Spain); Fundacion ARAID, E-50004 Zaragoza (Spain); Pellicer, Eva; Cabo, Moises [Departament de Fisica, Facultat de Ciencies, Universitat Autonoma de Barcelona, E-08193 Bellaterra (Spain); Lopez-Ortega, Alberto; Estrader, Marta [CIN2(CIN-CSIC) and Universitat Autonoma de Barcelona, Catalan Institute of Nanotechnology, Campus de la UAB, E-08193 Bellaterra (Spain); Sort, Jordi [Institucio Catalana de Recerca i Estudis Avancats (ICREA), Departament de Fisica, Facultat de Ciencies, Universitat Autonoma de Barcelona, E-08193 Bellaterra (Spain); Baro, Maria Dolors [Departament de Fisica, Facultat de Ciencies, Universitat Autonoma de Barcelona, E-08193 Bellaterra (Spain); and others

    2012-11-15

    Electron tomography is a widely spread technique for recovering the three dimensional (3D) shape of nanostructured materials. Using a spectroscopic signal to achieve a reconstruction adds a fourth chemical dimension to the 3D structure. Up to date, energy filtering of the images in the transmission electron microscope (EFTEM) is the usual spectroscopic method even if most of the information in the spectrum is lost. Unlike EFTEM tomography, the use of electron energy-loss spectroscopy (EELS) spectrum images (SI) for tomographic reconstruction retains all chemical information, and the possibilities of this new approach still remain to be fully exploited. In this article we prove the feasibility of EEL spectroscopic tomography at low voltages (80 kV) and short acquisition times from data acquired using an aberration corrected instrument and data treatment by Multivariate Analysis (MVA), applied to Fe{sub x}Co{sub (3-x)}O{sub 4}@Co{sub 3}O{sub 4} mesoporous materials. This approach provides a new scope into materials; the recovery of full EELS signal in 3D. -- Highlights: Black-Right-Pointing-Pointer EELS-SI tomography was performed at low voltage and low acquisition times. Black-Right-Pointing-Pointer MVA has been applied for noise reduction and information extraction. Black-Right-Pointing-Pointer Tomographic reconstruction has been achieved for chemical information. Black-Right-Pointing-Pointer Elemental distribution extraction in 3D has been proved.

  6. Spectroscopic Analysis: A Key Tool for Understanding the Universe

    Science.gov (United States)

    Hillier, D.

    2016-10-01

    Spectroscopic analysis is a key tool for understanding the nature of stars and supernovae. To facilitate advances in spectroscopic analysis we will significantly enhance and extend the capabilities of our time-dependent radiative transfer code, CMFGEN. As part of these improvements we will expand one of the associated codes to handle complex photospheric velocity fields, and we will investigate and test new methods to better treat multi-component winds. CMFGEN has been extensively used to study luminous blue variables, O stars, Wolf-Rayet stars, [W-R] central stars of planetary nebulae, and most types of supernovae. All these objects have been extensively observed by HST. CMFGEN, with documentation and sample models, is available at www.pitt.edu/ hillier.O stars, and their descendants, play a crucial role in galaxy evolution. They are a dominant source of ionizing radiation, and through their winds and supernovae explosions they deposit momentum and energy into the interstellar medium. They are also responsible for many of the key elements (e.g., O, Mg, Si) necessary for life. Despite advances we still lack a firm understanding of massive star evolution: What is the role of rotation in massive star evolution and how does it change with metallicity? How does rotation affect surface abundances? What is the origin of turbulence in massive stars? How does the supernova subtype correlate with a star's initial mass? What is the relative importance of single stars compared with binary systems for producing Wolf-Rayet stars and supernovae? We can address many of these questions (or at least provide important constraints) by performing accurate spectroscopic analyses.

  7. Velocity Curve Analysis of the Spectroscopic Binary Stars PV Pup ...

    Indian Academy of Sciences (India)

    2016-01-27

    lined spectroscopic binary systems PV Pup, HD 141929, EE Cet and V921 Her, we find both the orbital and the combined spectroscopic elements of these systems. Our numerical results are in good agreement with those obtained ...

  8. Theoretical and experimental investigation on the spectroscopic properties of indigo dye

    Science.gov (United States)

    Amat, Anna; Rosi, Francesca; Miliani, Costanza; Sgamellotti, Antonio; Fantacci, Simona

    2011-05-01

    The spectroscopic properties of indigo, one of the most important natural dyes present in nature, have been investigated by means of DFT and TD-DFT calculations and Raman and IR spectroscopies. The absorption spectra of this dye, in vacuo and in different solvents, have been computed. The formation of aggregates in solvent have been investigated by computing the electronic absorption spectra of the dimer and the trimer, thus evaluating the effects of the aggregation on the optical properties of indigo. The IR and Raman spectra have been measured and computed. The comparison between the experimental and theoretical spectra and the potential energy distribution (PED) of the computed normal modes have been used to perform the assignment of the experimental features in terms of functional group displacements. Finally, the effects of the intermolecular hydrogen bond present in the solid state have been evaluated by computing the vibrational spectra of the dimer. The intention of the present work is to give an insight into both the vibrational and optical properties of indigo as well as to evaluate DFT and TD-DFT potentialities in the study of organic dyes' spectroscopic properties of interest in the cultural heritage field.

  9. MULTIBAND PHOTOMETRIC AND SPECTROSCOPIC ANALYSIS OF HV Cnc

    Energy Technology Data Exchange (ETDEWEB)

    Gökay, G.; Gürol, B.; Derman, E., E-mail: ggokay@science.ankara.edu.tr [Astronomy and Space Sciences Department, Faculty of Science, Ankara University, 06100 Tandoğan, Ankara (Turkey)

    2013-11-01

    In this paper, radial velocity and VI- and JHK{sub S} - (Two Micron All Sky Survey) band photometric data of the detached system HV Cnc have been analyzed. The primary component of HV Cnc, which is a member of the M67 cluster, is suspected to be either a blue straggler or turn-off star. The system is a single-lined spectroscopic binary and its light curve shows a total eclipse. Spectroscopic observations of the system revealed the third component, which shows contribution to the total light of the system. Light curve and radial velocity data have been analyzed using the Wilson-Devinney (W-D) code and JHK{sub S} filter definitions computed for the W-D code in this work. Our analysis shows that the mass and radius of the primary and secondary components are 1.31 M {sub ☉}, 0.52 M {sub ☉}, 1.87 R {sub ☉}, and 0.48 R {sub ☉}, respectively. All results are compared with previously published literature values and discussed.

  10. Spectroscopic analysis of vermicompost for determination of nutritional quality

    Science.gov (United States)

    Subhash Kumar, M.; Rajiv, P.; Rajeshwari, Sivaraj; Venckatesh, Rajendran

    2015-01-01

    Spectroscopic analysis has been carried out to examine the compost quality, maturity and nutritional levels of vermicompost and compost of Eichhornia. 50% Eichhorniacrassipes and 50% cow dung mixtures were vermicomposted using earthworms (Eudrilus eugeniae) and collected on different days' time intervals. Fourier transform infrared spectroscopy (FT-IR) spectra reveal the presence of humic substance from compost and vermicompost, which improves the soil fertility. Gas chromatography-mass spectroscopy (GC-MS) analysis shows maximum level of Benzene propanoic acid (95.98%) and by 2-Propanone, 1-Phenyl-, OXIM (10.10%) from vermicompost through earthworms activity. Atomic absorption spectroscopy (AAS) results reported high level of micronutrient from Eichhornia mediated compost and vermicompost.

  11. Raman spectroscopic analysis of a 'noli me tangere' painting.

    Science.gov (United States)

    Hibberts, Stephen; Edwards, Howell G M; Abdel-Ghani, Mona; Vandenabeele, Peter

    2016-12-13

    The discovery of an oil painting in seriously damaged condition with an important historical and a heterodox detail with possible origins in the late fifteenth century has afforded the opportunity for Raman microscopic analysis prior to its restoration being undertaken. The painting depicts a risen Christ following His crucifixion in a 'noli me tangere' pose with three women in an Italian terrace garden with a stone balustrade overlooking a rural landscape and an undoubted view of late-medieval Florence. The picture has suffered much abuse and is in very poor condition, which is possibly attributable to its controversial portrayal of a polydactylic Christ with six toes on His right foot. By the late sixteenth century, after the Council of Trent, this portrayal would almost certainly have been frowned upon by the Church authorities or more controversially as a depiction of the holy. Raman spectroscopic analysis of the pigments places the painting as being consistent chronologically with the Renaissance period following the identification of cinnabar, haematite, red lead, lead white, goethite, verdigris, caput mortuum and azurite with no evidence of more modern synthetic pigments or of modern restoration having been carried out. An interesting pigment mixture found here is that of the organic dye carmine and cinnabar to produce a particular bright red pigment coloration. Stratigraphic examination of the paint fragments has demonstrated the presence of an orange resin layer immediately on top of the canvas substrate, effectively rendering the pigment as a sandwich between this substratal resin and the overlying varnish. The Raman spectroscopic evidence clearly indicates that an attribution of the artwork to the Renaissance is consistent with the scientific analysis of the pigment composition.This article is part of the themed issue 'Raman spectroscopy in art and archaeology'. © 2016 The Author(s).

  12. Raman spectroscopic analysis of a `noli me tangere' painting

    Science.gov (United States)

    Hibberts, Stephen; Edwards, Howell G. M.; Abdel-Ghani, Mona; Vandenabeele, Peter

    2016-12-01

    The discovery of an oil painting in seriously damaged condition with an important historical and a heterodox detail with possible origins in the late fifteenth century has afforded the opportunity for Raman microscopic analysis prior to its restoration being undertaken. The painting depicts a risen Christ following His crucifixion in a `noli me tangere' pose with three women in an Italian terrace garden with a stone balustrade overlooking a rural landscape and an undoubted view of late-medieval Florence. The picture has suffered much abuse and is in very poor condition, which is possibly attributable to its controversial portrayal of a polydactylic Christ with six toes on His right foot. By the late sixteenth century, after the Council of Trent, this portrayal would almost certainly have been frowned upon by the Church authorities or more controversially as a depiction of the holy. Raman spectroscopic analysis of the pigments places the painting as being consistent chronologically with the Renaissance period following the identification of cinnabar, haematite, red lead, lead white, goethite, verdigris, caput mortuum and azurite with no evidence of more modern synthetic pigments or of modern restoration having been carried out. An interesting pigment mixture found here is that of the organic dye carmine and cinnabar to produce a particular bright red pigment coloration. Stratigraphic examination of the paint fragments has demonstrated the presence of an orange resin layer immediately on top of the canvas substrate, effectively rendering the pigment as a sandwich between this substratal resin and the overlying varnish. The Raman spectroscopic evidence clearly indicates that an attribution of the artwork to the Renaissance is consistent with the scientific analysis of the pigment composition. This article is part of the themed issue "Raman spectroscopy in art and archaeology".

  13. Surface gravity analysis of the NIRSPEC Brown Dwarf Spectroscopic Survey

    Science.gov (United States)

    Martin, Emily; McLean, Ian S.; Mace, Gregory N.; Logsdon, Sarah E.; Rice, Emily L.

    2015-01-01

    We present an analysis of J band spectra for over two hundred M, L, and T dwarfs obtained from the Brown Dwarf Spectroscopic Survey (BDSS) using NIRSPEC on the Keck II Telescope. This R~2000 sample includes spectra presented in McLean et al. (2003), as well as many new, unpublished spectra observed for the BDSS, more than doubling the size of the original survey. We determine surface gravity-sensitive spectral indices from the literature, which probe K I and FeH absorption, and we estimate uncertainties using a Monte Carlo iterative method. With these indices we characterize surface gravities of our targets in order to disentangle temperature and age of brown dwarfs and low mass stars of various masses.

  14. Analysis of Forensic Casework Utilizing Infrared Spectroscopic Imaging.

    Science.gov (United States)

    Lanzarotta, Adam

    2016-02-24

    A search of the current scientific literature yields a limited number of studies that describe the use of Fourier transform infrared (FT-IR) spectroscopic imaging for the analysis of forensic casework, which is likely due to the fact that these instruments are fairly new commodities to the field of analytical chemistry and are therefore not yet commonplace in forensic laboratories. This report describes recent forensic case studies that have used the technique for determining the composition of a wide variety of multi-component sample types, including animal tissue sections for toxic inclusions, drugs/dietary supplements, an antibiotic with an active pharmaceutical ingredient (API) present as several different salt forms, an adulterated bulk API, unknown trace powders for illicit drugs and an ophthalmic solution suspected of being adulterated with bleach.

  15. Spectroscopic optical coherence tomography for ex vivo brain tumor analysis

    Science.gov (United States)

    Lenz, Marcel; Krug, Robin; Dillmann, Christopher; Gerling, Alexandra; Gerhardt, Nils C.; Welp, Hubert; Schmieder, Kirsten; Hofmann, Martin R.

    2017-02-01

    For neurosurgeries precise tumor resection is essential for the subsequent recovery of the patients since nearby healthy tissue that may be harmed has a huge impact on the life quality after the surgery. However, so far no satisfying methodology has been established to assist the surgeon during surgery to distinguish between healthy and tumor tissue. Optical Coherence Tomography (OCT) potentially enables non-contact in vivo image acquisition at penetration depths of 1-2 mm with a resolution of approximately 1-15 μm. To analyze the potential of OCT for distinction between brain tumors and healthy tissue, we used a commercially available Thorlabs Callisto system to measure healthy tissue and meningioma samples ex vivo. All samples were measured with the OCT system and three dimensional datasets were generated. Afterwards they were sent to the pathology for staining with hematoxylin and eosin and then investigated with a bright field microscope to verify the tissue type. This is the actual gold standard for ex vivo analysis. The images taken by the OCT system exhibit variations in the structure for different tissue types, but these variations may not be objectively evaluated from raw OCT images. Since an automated distinction between tumor and healthy tissue would be highly desirable to guide the surgeon, we applied Spectroscopic Optical Coherence Tomography to further enhance the differences between the tissue types. Pattern recognition and machine learning algorithms were applied to classify the derived spectroscopic information. Finally, the classification results are analyzed in comparison to the histological analysis of the samples.

  16. Electrochemical and Spectroscopic Study of Mononuclear Ruthenium Water Oxidation Catalysts: A Combined Experimental and Theoretical Investigation

    KAUST Repository

    de Ruiter, J. M.

    2016-09-20

    One of the key challenges in designing light-driven artificial photosynthesis devices is the optimization of the catalytic water oxidation process. For this optimization it is crucial to establish the catalytic mechanism and the intermediates of the catalytic cycle, yet a full description is often difficult to obtain using only experimental data. Here we consider a series of mononuclear ruthenium water oxidation catalysts of the form [Ru(cy)(L)(H2O)](2+) (cy = p-cymene, L = 2,2\\'-bipyridine and its derivatives). The proposed catalytic cycle and intermediates are examined using density functional theory (DFT), radiation chemistry, spectroscopic techniques, and electrochemistry to establish the water oxidation mechanism. The stability of the catalyst is investigated using online electrochemical mass spectrometry (OLEMS). The comparison between the calculated absorption spectra of the proposed intermediates with experimental spectra, as well as free energy calculations with electrochemical data, provides strong evidence for the proposed pathway: a water oxidation catalytic cycle involving four proton-coupled electron transfer (PCET) steps. The thermodynamic bottleneck is identified as the third PCET step, which involves O-O bond formation. The good agreement between the optical and thermodynamic data and DFT predictions further confirms the general applicability of this methodology as a powerful tool in the characterization of water oxidation catalysts and for the interpretation of experimental observables.

  17. Experimental and theoretical investigation of the spectroscopic and electronic properties of pyrazolyl ligands.

    Science.gov (United States)

    Adeniyi, Adebayo A; Ajibade, Peter A

    2014-12-10

    The electronic and spectroscopic properties of seven pyrazole derivatives are presented in order to give a clear understanding of their distinguishing features. Four out of the seven ligands are synthesised and are also characterised experimentally. A very high correlation was observed between the experimental and the theoretical IR, (1)H NMR and (13)C NMR, which help in the characterisation of the ligands. The excitation properties computed using the TDDFT shows that most of experimentally observed absorptions of the ligands are predominantly form either the HOMO or HOMO-1 to LUMO or LUMO+1. The characteristic features of the (*)N atoms (i.e. metal available coordinating centre) shows that the carboxylic unit may possibly decrease the metal affinity of the pyrazole unit while the pyridine unit will increase the affinity. The conductivity properties of the seven ligands are found to be in the order of bdmpzpy>bpzpy>bphpza>bdcpzpy>phpz>dcpz. The J-coupling of (*)NN can give an insight into the variation in their bond distance, bond stretch and bond strength in the ligands. Also the atomic properties of the (*)N atoms and their (*)NN bonds can help in the molecular characterisation, differentiation and in prediction of the non-linear optical properties of the ligands as conductive materials. Copyright © 2014 Elsevier B.V. All rights reserved.

  18. Spectroscopic Analysis of a Theropod Dinosaur (Reptilia, Archosauria from the Ipubi Formation, Araripe Basin, Northeastern Brazil

    Directory of Open Access Journals (Sweden)

    João Hermínio da Silva

    2013-01-01

    Full Text Available The Araripe Sedimentary Basin is known by the excellence of its fossils, regarding the preservation, diversity, and quantity. Here, we present a spectroscopic analysis using several experimental techniques (X-ray energy dispersion spectroscopy, Fourier-transform infrared spectroscopy as well as X-ray diffraction and thermogravimetric analysis applied in small fragments of bones from the posterior members of a theropod dinosaur. The results agree regarding the different composition of the stone matrix and the fossilized bone, indicating a partial substitution of the material by elements present in the depositional environment. However, differently from what is believed to occur, there is evidence that pyritization is not the only mechanism of fossilization for a specimen of Ipubi formation, but calcification, additionally, plays an important role in the fossil production of this Formation.

  19. Spectroscopic analysis of skin intrinsic signals for multiphoton microscopy

    Science.gov (United States)

    Pena, Ana-Maria; Strupler, Mathias; Boulesteix, Thierry; Senni, Karim; Godeau, Gaston; Beaurepaire, Emmanuel; Schanne-Klein, Marie-Claire

    2006-02-01

    We recorded multiphoton images of human skin biopsies using endogenous sources of nonlinear optical signals. We detected simultaneously two-photon excited fluorescence (2PEF) from intrinsic fluorophores and second harmonic generation (SHG) from collagen. We observed SHG from fibrillar collagens in the dermis, whereas no SHG was detectable from the non fibrillar type IV collagen in the basal laminae. We compared these distinct behaviours of collagens I and IV in SHG microscopy to polarization-resolved surface SHG experiments on thin films of collagens I and IV molecules. We observed similar signals for both types of molecular films, except for the chiroptical contributions which are present only for collagen I and enhance the signal typically by a factor of 2. We concluded that SHG microscopy is a sensitive probe of the micrometer-scale structural organization of collagen in biological tissues. In order to elucidate the origin of the endogenous fluorescence signals, we recorded 2PEF spectra at various positions in the skin biopsies, and compared these data to in vitro spectroscopic analysis. In particular, we studied the keratin fluorescence and determined its 2PEF action cross section. We observed a good agreement between 2PEF spectra recorded in the keratinized upper layers of the epidermis and in a solution of purified keratin. Finally, to illustrate the capabilities of this technique, we recorded 2PEF/SHG images of skin biopsies obtained from patients of various ages.

  20. Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations

    Science.gov (United States)

    Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

    2015-04-01

    A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine.

  1. Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures

    Science.gov (United States)

    Aswathy, V. V.; Alper-Hayta, Sabiha; Yalcin, Gözde; Mary, Y. Sheena; Panicker, C. Yohannan; Jojo, P. J.; Kaynak-Onurdag, Fatma; Armaković, Stevan; Armaković, Sanja J.; Yildiz, Ilkay; Van Alsenoy, C.

    2017-08-01

    N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-phenylacetamide (NBBPA) was synthesized in this study as an original compound in order to evaluate its antibacterial activity against representative Gram-negative and Gram-positive bacteria, with their drug-resistant clinical isolate. Microbiological results showed that this compound had moderate antibacterial activity. Study also encompassed detailed FT-IR, FT-Raman and NMR experimental and theoretical spectroscopic characterization and assignation of the ring breathing modes of the mono-, ortho- and tri-substituted phenyl rings is in agreement with the literature data. DFT calculations were also used to identify specific reactivity properties of NBBPA molecule based on the molecular orbital, charge distribution and electron density analysis, which indicated the reactive importance of carbonyl and NH2 groups, together with bromine atom. DFT calculations were also used for investigation of sensitivity of the NBBPA molecules towards the autoxidation mechanism, while molecular dynamics (MD) simulations were used to investigate the influence of water. The molecular docking results suggest that the compound might exhibit inhibitory activity against GyrB complex.

  2. Synthesis, characterisation and spectroscopic analysis of fluorescent dyes for applications-based chemistry

    OpenAIRE

    Higginbotham, Heather Fay

    2017-01-01

    This research project investigates the synthesis and spectroscopic analysis of organic and inorganic fluorescent and luminescent materials for future use in applications-based chemistry. This work specifically focuses upon fluorescent dyes with tunable emission properties designed for the investigation of applications less commonly explored in literature. The use of advanced spectroscopic and single particle fluorescence techniques is also an underlying theme of each chapter, used to elucidat...

  3. EXPERIMENTAL PERFORMANCE ANALYSIS OF WIRELESS ...

    African Journals Online (AJOL)

    EXPERIMENTAL PERFORMANCE ANALYSIS OF WIRELESS LINKS .... less reliable predictors of link quality. They recognised that the accuracy of the results of their work was, however, affected by delay im- posed by measurement window and the period of the ... a digital computer and analysing the results. Although.

  4. Conformational analysis and vibrational spectroscopic studies on dapsone

    Science.gov (United States)

    Ildiz, Gulce Ogruc; Akyuz, Sevim

    2012-11-01

    In this study, the theoretical conformation analysis of free dapsone has been performed by single point energy calculations at both semi-empirical PM3 and DFT/B3LYP-3-21G theory levels and three stable conformers were determined. Both the IR and Raman spectra of the molecule in solid phase have been recorded. The IR intensities and harmonic vibrational wavenumbers of each conformer were calculated by DFT method at B3LYP/6-31++G(d,p) theory level. For the fundamental characterization, the total energy distribution (TED) calculations of the vibrational modes were done using parallel quantum mechanic solution program (SQM) and the fundamental modes were assigned. The theoretical results are in agreement with the experimental ones.

  5. Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory

    Science.gov (United States)

    Mariappan, G.; Sundaraganesan, N.; Manoharan, S.

    2012-11-01

    In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet-visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT-IR (solid and solution phase), FT-Raman (solid phase) spectra were recorded in the region 4000-400 and 3500-50 cm-1, respectively. The UV-Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200-800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.

  6. Spectroscopic and molecular modeling studies of N-(4-(3-methyl-3-phenylcyclobutyl-3-phenylthiazole-2(3H-ylideneaniline by using experimental and density functional methods

    Directory of Open Access Journals (Sweden)

    Fatih Şen

    2017-05-01

    Full Text Available In the present study, a combined experimental and computational study on molecular structure and spectroscopic characterization on the title compound has been reported. The crystal was synthesized and its molecular structure brought to light by X-ray single crystal structure determination. The spectroscopic properties of the compound were examined by FT-IR and NMR (1H and 13C techniques. FT-IR spectra of the target compound in solid state were observed in the region 4000–400 cm−1. The 1H and 13C NMR spectra were recorded in CDCl3 solution. The molecular geometries were those obtained from the X-ray structure determination optimized using the density functional theory (DFT/B3LYP method with the 6-31G(d, p and 6-31G+(d, p basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles, vibrational assignments and chemical shifts of the title compound have been calculated theoretically and compared with those of experimental data. Besides, molecular electrostatic potential (MEP, frontier molecular orbitals (FMOs, Mulliken population analysis, Thermodynamic properties and non-linear optical (NLO properties of the title molecule were investigated by theoretical calculations.

  7. Experimental and theoretical spectroscopic studies of dye modification in synthetic Maya Blue pigment

    Science.gov (United States)

    Reza, Layra; Manciu, Felicia; Ramirez, Alejandra; Chianelli, Russell

    2009-03-01

    Maya pigments are hybrid organic/inorganic materials with multiple technology applications that possess unprecedented stability with respect to harsh environment conditions. In this investigation, we address the question of how the organic indigo dye modifies as it binds to the inorganic palygorskite clay to form a pigment similar to Maya Blue after a heating treatment is applied. Both infrared and Raman spectroscopic data demonstrate the disappearance of nitrogen-hydrogen (N-H) bonding, as the indigo molecule incorporates into the inorganic palygorskite material. This effect suggests a transformation of the dye from indigo to dehydroindigo. Furthermore, the Raman and infrared absorption results demonstrate partial elimination of the selection rules for the centrosymmetric indigo, which provides further evidence for this conversion. Theoretical spectroscopic studies are also addressed in this investigation to confirm the transformation of the dye into dehydroindigo.

  8. Investigation on interaction of prulifloxacin with pepsin: A spectroscopic analysis

    Science.gov (United States)

    Huang, Yabei; Yan, Jie; Liu, Benzhi; Yu, Zhang; Gao, Xiaoyan; Tang, Yingcai; Zi, Yanqin

    2010-03-01

    The interaction between prulifloxacin, a kind of new oral taking antibiotic and pepsin, a kind of enzyme in the stomach has been investigated in vitro under a simulated physiological condition by different spectroscopic methods. The intrinsic fluorescence of pepsin was strongly quenched by prulifloxacin. This effect was rationalized in terms of a static quenching procedure. The binding parameters have been evaluated by fluorescence quenching methods. The negative value of Δ G0 reveals that the binding process is a spontaneous process. The binding distance R between donor (pepsin) and acceptor (prulifloxacin) was obtained according to the Förster's resonance energy transfer theory and found to be 0.95 nm. The results obtained herein will be of biological significance in pharmacology and clinical medicine.

  9. Hydrate formation during wet granulation studied by spectroscopic methods and multivariate analysis

    DEFF Research Database (Denmark)

    Jørgensen, Anna; Rantanen, Jukka; Karjalainen, Milja

    2002-01-01

    ) Raman spectroscopy was compared with near-infrared spectroscopy (NIR) in following hydrate formation of drugs during wet granulation (off-line). To perform an at-line process analysis, the effect of water addition was monitored by NIR spectroscopy and principal components analysis (PCA). The changes...... gave information related to the drug molecule itself. The XRPD confirmed the spectroscopic results. PCA with three principal components explained 99.9 of the spectral variation in the second derivative NIR spectra. CONCLUSIONS: Both CCD Raman and NIR spectroscopic methods can be applied to monitoring...... in the crystal arrangements were verified by using X-ray powder diffraction (XRPD). RESULTS: Hydrate formation of theophylline and caffeine could be followed by CCD Raman spectroscopy. The NIR and Raman spectroscopic results were consistent with each other. NIR revealed the state of water, and Raman spectroscopy...

  10. Detection and Monitoring of Neurotransmitters - a Spectroscopic Analysis

    Science.gov (United States)

    Manciu, Felicia; Lee, Kendall; Durrer, William; Bennet, Kevin

    2012-10-01

    In this work we demonstrate the capability of confocal Raman mapping spectroscopy for simultaneously and locally detecting important compounds in neuroscience such as dopamine, serotonin, and adenosine. The Raman results show shifting of the characteristic vibrations of the compounds, observations consistent with previous spectroscopic studies. Although some vibrations are common in these neurotransmitters, Raman mapping was achieved by detecting non-overlapping characteristic spectral signatures of the compounds, as follows: for dopamine the vibration attributed to C-O stretching, for serotonin the indole ring stretching vibration, and for adenosine the adenine ring vibrations. Without damage, dyeing, or preferential sample preparation, confocal Raman mapping provided positive detection of each neurotransmitter, allowing association of the high-resolution spectra with specific micro-scale image regions. Such information is particularly important for complex, heterogeneous samples, where modification of the chemical or physical composition can influence the neurotransmission processes. We also report an estimated dopamine diffusion coefficient two orders of magnitude smaller than that calculated by the flow-injection method.

  11. Spectroscopic and asteroseismic analysis of the remarkable main-sequence A star KIC 11145123

    DEFF Research Database (Denmark)

    Takada-Hidai, Masahide; Kurtz, Donald W.; Shibahashi, Hiromoto

    2017-01-01

    A spectroscopic analysis was carried out to clarify the properties of KIC 11145123 - the first main-sequence star with a directly measured core-to-surface rotation profile - based on spectra observed with the High Dispersion Spectrograph (HDS) of the Subaru telescope. The atmospheric parameters (...

  12. Applications of structural and spectroscopic techniques to the experimental and theoretical study of new luminescent materials

    CERN Document Server

    Navarro Ahumada, G A

    2001-01-01

    momentum:DELTA J = 6 is observed for this system. A declining cascade that can reasonably explain the unsuspected related spectral intensity, in the order of 10-9, is presented and suggested although a value was predicted for the electric dipolar force of lesser than 4 orders of magnitude what was observed. This problem is discussed and a mechanism is proposed for spectral intensities associated with two emissions characterized by DELTA J = 4 (electric hexadecapole) and DELTA J = 2 (electric cuadrupole). The laboratory tests made, include synthesis by solid state reactions of Dy sup 3 sup + and Ho sup 3 sup + , type elpasolites, structural characterization using the x-ray diffraction, neutron diffraction and diffuse neutron scattering techniques, and Raman and electronic spectroscopic characterization. Results are presented for cubic systems with Cr sup 3 sup + (3d sup 3 ) and Mo sup 3 sup + (4d sup 3 ) ions, since these are privileged from a spectroscopic point of view and except for the hexacyano ion of Cr(...

  13. Proficiency test for gamma spectroscopic analysis with a simulated fission product reference spectrum.

    Science.gov (United States)

    Karhu, P; De Geer, L-E; McWilliams, E; Plenteda, R; Werzi, R

    2006-01-01

    Within the proficiency test programme for the radionuclide laboratories supporting the verification of the Comprehensive Nuclear-Test-Ban Treaty, a simulated gamma spectrum with the characteristics of an atmospheric nuclear test was used as reference material. The spectrum was produced by the MCNP-based Virtual Gamma Spectroscopy Laboratory (VGSL), using analysis results of a historical measurement of nuclear weapons debris as input. The method was found suitable for a proficiency test assessing laboratories' gamma spectroscopic analysis.

  14. Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification

    Science.gov (United States)

    Puzzarini, Cristina; Biczysko, Malgorzata; Peterson, Kirk A.; Francisco, Joseph S.; Linguerri, Roberto

    2017-07-01

    A set of accurate spectroscopic parameters for the detection of the atmospherically important HOC(O)O radical has been obtained by means of state-of-the-art ab initio computations. These include advanced coupled cluster treatments, involving both standard and explicitly correlated approaches, to correctly account for basis set incompleteness and core-valence effects. Geometric parameters for the X˜ 2A' and A˜ 2A' ' states and, for the ground state only, vibrationally corrected rotational constants including quartic and sextic centrifugal distortion terms are reported. The infrared spectrum of the X˜ 2A' state has been simulated in the 4000-400 cm-1 wavenumber interval with an approach based on second order vibrational perturbation theory that allows accounting for anharmonic effects in both energies and intensities. Finally, the vibronic spectrum for the A ˜ ← X ˜ transition has been calculated at three different temperatures in the 9000-3000 cm-1 energy range with a time-independent technique based on the Franck-Condon approximation.

  15. Theoretical modeling of the spectroscopic absorption properties of luciferin and oxyluciferin: A critical comparison with recent experimental studies

    Energy Technology Data Exchange (ETDEWEB)

    Anselmi, Massimiliano, E-mail: m.anselmi@caspur.it [Department of Chemistry, University of Rome ' La Sapienza' , P.le Aldo Moro 5, 00185 Rome (Italy); Marocchi, Simone [Department of Chemistry, University of Rome ' La Sapienza' , P.le Aldo Moro 5, 00185 Rome (Italy); Aschi, Massimiliano [Department of Chemistry, Chemical Engineering and Materials, University of L' Aquila, Via Vetoio (Coppito 1), 67100 Coppito, L' Aquila (Italy); Amadei, Andrea [Department of Chemistry, University of Rome ' Tor Vergata' , Via della Ricerca Scientifica 1, 00133 Rome (Italy)

    2012-01-02

    Highlights: Black-Right-Pointing-Pointer The calculated absorption spectra were compared with experimental data. Black-Right-Pointing-Pointer Shapes and absorption maxima were reproduced for luciferin and oxyluciferin spectra. Black-Right-Pointing-Pointer The effect of the solvent largely changes the electronic transition probabilities. Black-Right-Pointing-Pointer Higher excitations provide an important contribution to the main absorption peak. - Abstract: Firefly luciferin and its oxidated form, oxyluciferin, are two heterocyclic compounds involved in the enzymatic reaction, catalyzed by redox proteins called luciferases, which provides the bioluminescence in a wide group of arthropods. Whereas the electronic absorption spectra of D-luciferin in water at different pHs are known since 1960s, only recently reliable experimental electronic spectra of oxyluciferin have become available. In addition oxyluciferin is involved in a triple chemical equilibria (deprotonation of the two hydroxyl groups and keto-enol tautomerism of the 4-hydroxythiazole ring), that obligates to select during an experiment a predominant species, tuning pH or solvent polarity besides introducing chemical modifications. In this study we report the absorption spectra of luciferin and oxyluciferin in each principal chemical form, calculated by means of perturbed matrix method (PMM), which allowed us to successfully introduce the effect of the solvent on the spectroscopic absorption properties, and compare the result with available experimental data.

  16. A General Chemistry Laboratory Theme: Spectroscopic Analysis of Aspirin

    Science.gov (United States)

    Byrd, Houston; O'Donnell, Stephen E.

    2003-02-01

    In this paper, we describe the introduction of spectroscopy into the general chemistry laboratory using a series of experiments based on a common substance, aspirin. In the first lab the students synthesize and recrystallize aspirin and take melting points of their product, an aspirin standard, and salicylic acid. The students perform the remaining experiments on a rotating basis where the following four labs run simultaneously: structural characterization of the synthesized aspirin by IR and NMR; analysis of synthesized aspirin and commercial products by UV vis spectroscopy; analysis of synthesized aspirin and commercial products by HPLC; and analysis of calcium in commercial buffered aspirin tablets by AAS. In each of the analysis experiments, students collect, graph, and analyze their data using a spreadsheet. We have found that this series of labs has been very beneficial to our students. From the course evaluations, students indicate that they are beginning to understand how chemistry is applied outside of the classroom.

  17. [Structural characterization and spectroscopic analysis of the aloin].

    Science.gov (United States)

    Xie, Yun-Fei; Huan, Nan; Cao, Yuan-Yuan; Wang, He-Ya; Zhong, Ying; Yao, Wei-Rong; Qian, He

    2014-02-01

    Aloe is widely used in various fields for its rich polysaccharides, proteins, amino acids, vitamins, active enzymes and trace beneficial elements to human body. However, the main active ingredient aloin is also an allergenic ingredient, which even may cause a severe allergic reaction In this study, infrared spectroscopy, Raman spectroscopy applied to the structural characterization of the aloin Density functional theory (DFT) is applied to the theoretical calculations using the B3LYP/6-31G (d) basis set vibration, which was helpful to understand the aloin molecular vibrational frequency. By comparing we choose the optimal experimental condition for water as solvent under alkaline conditions, the detection limit of the Aloin can reach a level of 5 ppm, which can be considered the theoretical basis for rapid detection of aloin content.

  18. Spectroscopic analysis of carbonization behavior of wood, cellulose and lignin

    NARCIS (Netherlands)

    Ishimaru, Kengo; Hata, Toshimitsu; Bronsveld, Paul; Meier, Dietrich; Imamura, Yuji

    The surface and bulk chemistry of Japanese cedar (Cryptomeria Japonica), cotton cellulose and lignin samples carbonized at 500-1,000 degrees C was investigated by elemental analysis, Fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and micro-Raman spectrometry.

  19. Structural and spectroscopic properties of itraconazole and ketoconazole - Experimental and theoretical studies

    Science.gov (United States)

    Kujawski, Jacek; Czaja, Kornelia; Jodłowska-Siewert, Elżbieta; Dettlaff, Katarzyna; Żwawiak, Justyna; Kujawski, Radosław; Ratajczak, Tomasz; Bernard, Marek K.

    2017-10-01

    The paper compares the experimental FT-IR and UV-Vis spectra of itraconazole and ketoconazole with the DFT calculations using four different functionals. The highest conformity of the geometry of the optimized rotamer of itraconazole with the experimental data was obtained by applying the CAM-B3LYP/6-31G (d,p) level of theory whereas the M06L/6-31G (d,p) method was the most suitable for ketoconazole. The best compatibility between the experimental and theoretical UV spectra was observed with the use of CAM-B3LYP/6-31G (d,p) method for both conazoles. The reason for the difference in the UV-Vis spectra of itraconazole and ketoconazole was discussed on the basis of time-dependent DFT and natural bond orbital methods.

  20. Spectroscopic Analysis of Unusual Poly (lactic acid) Structures.

    Science.gov (United States)

    Aou, Kaoru; Wu, Guolin; Kang, Shuhui; Hsu, Shaw Ling

    2006-03-01

    Poly (lactic acid) (PLA) is a biomass-derived polymer with a broad range of applications. We previously unambiguously determined the chain conformation of PLA to be a 10/3 helix based on a combination of experimental and normal coordinate analyses, in the process assigning band splittings to the intrahelical interactions. Here, we investigate the nature of intermolecular interactions within the PLA crystals as well as their molecular orientation. In PLA, specific intermolecular interactions such as dipolar coupling strongly influence the spectral features. Crystal field splitting bands in the PLA crystal vibrational spectra were identified. They indicated the strength and proximity of interacting carbonyls and C-H groups and are thus relevant to PLA crystal packing. Results of the studies were used to understand the origins of unusual thermal stability of the PLA stereocomplex with a melting point higher than the α-crystal by at least 50 ^oC. The knowledge was also applied to characterization of orientation development in PLA tubes during different stages of sequential biaxial deformation.

  1. Synthesis, crystal structures, spectroscopic and nonlinear optical properties of chalcone derivatives: A combined experimental and theoretical study

    Science.gov (United States)

    Arshad, Muhammad Nadeem; Al-Dies, Al-Anood M.; Asiri, Abdullah M.; Khalid, Muhammad; Birinji, Abdulhadi Salih; Al-Amry, Khalid A.; Braga, Ataualpa A. C.

    2017-08-01

    A set of chalcone compounds were prepared by reacting p-bromoacetophenone with various substituted aromatic aldehyde in ethanol using sodium ethoxide as base. The synthesized molecules were well characterized using spectroscopic techniques like UV-Vis, fourier transform infrared (FT-IR) and nuclear magnetic resonance (1H &13C) spectroscopy. The compounds were crystalized and their final structures were confirmed after diffracting these on single crystal X-ray diffractometer. The spectroscopic and molecular information were compared with simulated properties calculated via density functional theory (DFT). Geometries of all chalcone compounds have been optimized by density functional theory (DFT) at B3LYP level with 6-311 + G(d,p) basis set combination. Theoretical investigations about UV-Vis and FT-IR spectra of chalcone derivatives were reported using time dependent TD/DFT/B3LYP/6-311 + G(d,p) and B3LYP/6-311 + G(d,p) level respectively. The current study revealed that the theoretical findings complement the experimental results. Nonlinear optical properties of chalcone systems were calculated to gain insights the possibility of designing these compounds as NLO materials. The findings suggested that the first order hyperpolarizability of all the molecules except 1-(4-bromophenyl)-3-(1-methyl-1H-pyrrol-3-yl)prop-2-en-1-oneis also greater than the value of urea (β = 0.372 × 10-30 esu). These high values might be produced because of the dipole, molecular alignment and also from the non-covalent interactions. The domination of a particular component indicates a substantial delocalization of charges in that direction.

  2. Mechanical and Spectroscopic Analysis of Retrieved/Failed Dental Implants

    Directory of Open Access Journals (Sweden)

    Umer Daood

    2017-11-01

    Full Text Available The purpose of this study was to examine surface alterations and bone formation on the surface of failed dental implants (Straumann [ST] and TiUnite [TiUn] removed due to any biological reason. In addition, failure analysis was performed to test mechanical properties. Dental implants (n = 38 from two manufacturers were collected and subjected to chemical cleaning. The presence of newly formed hydroxyapatite bone around failed implants was evaluated using micro-Raman spectroscopy. Scanning electron microscopy was used to identify surface defects. Mechanical testing was performed using a Minneapolis servo-hydraulic system (MTS along with indentation using a universal testing machine and average values were recorded. A statistical analysis of mechanical properties was done using an unpaired t test, and correlation between observed defects was evaluated using Chi-square (p = 0.05. Apatite-formation was evident in both implants, but was found qualitatively more in the ST group. No significant difference was found in indentation between the two groups (p > 0.05. The percentage of “no defects” was significantly lower in the ST group (71%. Crack-like and full-crack defects were observed in 49% and 39% of TiUn. The ST group showed 11,061 cycles to failure as compared with 10,021 cycles in the TiUnite group. Implant failure mechanisms are complex with a combination of mechanical and biological reasons and these factors are variable with different implant systems.

  3. ANNA: A Convolutional Neural Network Code for Spectroscopic Analysis

    Science.gov (United States)

    Lee-Brown, Donald; Anthony-Twarog, Barbara J.; Twarog, Bruce A.

    2018-01-01

    We present ANNA, a Python-based convolutional neural network code for the automated analysis of stellar spectra. ANNA provides a flexible framework that allows atmospheric parameters such as temperature and metallicity to be determined with accuracies comparable to those of established but less efficient techniques. ANNA performs its parameterization extremely quickly; typically several thousand spectra can be analyzed in less than a second. Additionally, the code incorporates features which greatly speed up the training process necessary for the neural network to measure spectra accurately, resulting in a tool that can easily be run on a single desktop or laptop computer. Thus, ANNA is useful in an era when spectrographs increasingly have the capability to collect dozens to hundreds of spectra each night. This talk will cover the basic features included in ANNA and demonstrate its performance in two use cases: an open cluster abundance analysis involving several hundred spectra, and a metal-rich field star study. Applicability of the code to large survey datasets will also be discussed.

  4. Breath Analysis Using Laser Spectroscopic Techniques: Breath Biomarkers, Spectral Fingerprints, and Detection Limits

    Directory of Open Access Journals (Sweden)

    Peeyush Sahay

    2009-10-01

    Full Text Available Breath analysis, a promising new field of medicine and medical instrumentation, potentially offers noninvasive, real-time, and point-of-care (POC disease diagnostics and metabolic status monitoring. Numerous breath biomarkers have been detected and quantified so far by using the GC-MS technique. Recent advances in laser spectroscopic techniques and laser sources have driven breath analysis to new heights, moving from laboratory research to commercial reality. Laser spectroscopic detection techniques not only have high-sensitivity and high-selectivity, as equivalently offered by the MS-based techniques, but also have the advantageous features of near real-time response, low instrument costs, and POC function. Of the approximately 35 established breath biomarkers, such as acetone, ammonia, carbon dioxide, ethane, methane, and nitric oxide, 14 species in exhaled human breath have been analyzed by high-sensitivity laser spectroscopic techniques, namely, tunable diode laser absorption spectroscopy (TDLAS, cavity ringdown spectroscopy (CRDS, integrated cavity output spectroscopy (ICOS, cavity enhanced absorption spectroscopy (CEAS, cavity leak-out spectroscopy (CALOS, photoacoustic spectroscopy (PAS, quartz-enhanced photoacoustic spectroscopy (QEPAS, and optical frequency comb cavity-enhanced absorption spectroscopy (OFC-CEAS. Spectral fingerprints of the measured biomarkers span from the UV to the mid-IR spectral regions and the detection limits achieved by the laser techniques range from parts per million to parts per billion levels. Sensors using the laser spectroscopic techniques for a few breath biomarkers, e.g., carbon dioxide, nitric oxide, etc. are commercially available. This review presents an update on the latest developments in laser-based breath analysis.

  5. Breath analysis using laser spectroscopic techniques: breath biomarkers, spectral fingerprints, and detection limits.

    Science.gov (United States)

    Wang, Chuji; Sahay, Peeyush

    2009-01-01

    Breath analysis, a promising new field of medicine and medical instrumentation, potentially offers noninvasive, real-time, and point-of-care (POC) disease diagnostics and metabolic status monitoring. Numerous breath biomarkers have been detected and quantified so far by using the GC-MS technique. Recent advances in laser spectroscopic techniques and laser sources have driven breath analysis to new heights, moving from laboratory research to commercial reality. Laser spectroscopic detection techniques not only have high-sensitivity and high-selectivity, as equivalently offered by the MS-based techniques, but also have the advantageous features of near real-time response, low instrument costs, and POC function. Of the approximately 35 established breath biomarkers, such as acetone, ammonia, carbon dioxide, ethane, methane, and nitric oxide, 14 species in exhaled human breath have been analyzed by high-sensitivity laser spectroscopic techniques, namely, tunable diode laser absorption spectroscopy (TDLAS), cavity ringdown spectroscopy (CRDS), integrated cavity output spectroscopy (ICOS), cavity enhanced absorption spectroscopy (CEAS), cavity leak-out spectroscopy (CALOS), photoacoustic spectroscopy (PAS), quartz-enhanced photoacoustic spectroscopy (QEPAS), and optical frequency comb cavity-enhanced absorption spectroscopy (OFC-CEAS). Spectral fingerprints of the measured biomarkers span from the UV to the mid-IR spectral regions and the detection limits achieved by the laser techniques range from parts per million to parts per billion levels. Sensors using the laser spectroscopic techniques for a few breath biomarkers, e.g., carbon dioxide, nitric oxide, etc. are commercially available. This review presents an update on the latest developments in laser-based breath analysis.

  6. Independent components in spectroscopic analysis of complex mixtures

    CERN Document Server

    Monakhova, Yulia B; Kraskov, Alexander; Mushtakova, Svetlana P; 10.1016/j.chemolab.2010.05.023

    2010-01-01

    We applied two methods of "blind" spectral decomposition (MILCA and SNICA) to quantitative and qualitative analysis of UV absorption spectra of several non-trivial mixture types. Both methods use the concept of statistical independence and aim at the reconstruction of minimally dependent components from a linear mixture. We examined mixtures of major ecotoxicants (aromatic and polyaromatic hydrocarbons), amino acids and complex mixtures of vitamins in a veterinary drug. Both MICLA and SNICA were able to recover concentrations and individual spectra with minimal errors comparable with instrumental noise. In most cases their performance was similar to or better than that of other chemometric methods such as MCR-ALS, SIMPLISMA, RADICAL, JADE and FastICA. These results suggest that the ICA methods used in this study are suitable for real life applications.

  7. Application of Spectroscopic Methods for Structural Analysis of Chitin and Chitosan

    Directory of Open Access Journals (Sweden)

    Jolanta Kumirska

    2010-04-01

    Full Text Available Chitin, the second most important natural polymer in the world, and its N-deacetylated derivative chitosan, have been identified as versatile biopolymers for a broad range of applications in medicine, agriculture and the food industry. Two of the main reasons for this are firstly the unique chemical, physicochemical and biological properties of chitin and chitosan, and secondly the unlimited supply of raw materials for their production. These polymers exhibit widely differing physicochemical properties depending on the chitin source and the conditions of chitosan production. The presence of reactive functional groups as well as the polysaccharide nature of these biopolymers enables them to undergo diverse chemical modifications. A complete chemical and physicochemical characterization of chitin, chitosan and their derivatives is not possible without using spectroscopic techniques. This review focuses on the application of spectroscopic methods for the structural analysis of these compounds.

  8. Application of Spectroscopic Methods for Structural Analysis of Chitin and Chitosan

    Science.gov (United States)

    Kumirska, Jolanta; Czerwicka, Małgorzata; Kaczyński, Zbigniew; Bychowska, Anna; Brzozowski, Krzysztof; Thöming, Jorg; Stepnowski, Piotr

    2010-01-01

    Chitin, the second most important natural polymer in the world, and its N-deacetylated derivative chitosan, have been identified as versatile biopolymers for a broad range of applications in medicine, agriculture and the food industry. Two of the main reasons for this are firstly the unique chemical, physicochemical and biological properties of chitin and chitosan, and secondly the unlimited supply of raw materials for their production. These polymers exhibit widely differing physicochemical properties depending on the chitin source and the conditions of chitosan production. The presence of reactive functional groups as well as the polysaccharide nature of these biopolymers enables them to undergo diverse chemical modifications. A complete chemical and physicochemical characterization of chitin, chitosan and their derivatives is not possible without using spectroscopic techniques. This review focuses on the application of spectroscopic methods for the structural analysis of these compounds. PMID:20559489

  9. Infrared spectroscopic imaging: Label-free biochemical analysis of stroma and tissue fibrosis.

    Science.gov (United States)

    Nazeer, Shaiju S; Sreedhar, Hari; Varma, Vishal K; Martinez-Marin, David; Massie, Christine; Walsh, Michael J

    2017-11-01

    Infrared spectroscopic tissue imaging is a potentially powerful adjunct tool to current histopathology techniques. By coupling the biochemical signature obtained through infrared spectroscopy to the spatial information offered by microscopy, this technique can selectively analyze the chemical composition of different features of unlabeled, unstained tissue sections. In the past, the tissue features that have received the most interest were parenchymal and epithelial cells, chiefly due to their involvement in dysplasia and progression to carcinoma; however, the field has recently turned its focus toward stroma and areas of fibrotic change. These components of tissue present an untapped source of biochemical information that can shed light on many diverse disease processes, and potentially hold useful predictive markers for these same pathologies. Here we review the recent applications of infrared spectroscopic imaging to stromal and fibrotic regions of diseased tissue, and explore the potential of this technique to advance current capabilities for tissue analysis. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution.

    Science.gov (United States)

    Zaleśny, Robert; Matczyszyn, Katarzyna; Kaczmarek, Anna; Bartkowiak, Wojciech; Cysewski, Piotr

    2007-07-01

    The UV-Vis spectra of series of polymethylmethacrylate (PMMA) copolymers with attached trans-azobenzene derivatives were measured in 1,1,2-trichloroethane. In order to gain some insight into the recorded spectra, the quantum chemical calculations were performed for the substituted azobenzenes using both configuration interaction with single excitations method (CIS) as well as density functional theory (DFT) with B3LYP and PBE0 functionals. The calculations were performed in solvent. In particular, we found that the PBE0 excitation energies are in very good agreement with the experimental data.

  11. Crystalline and Spectroscopic Experimental Study of the Dinitromesithylen (DNM) Compared with the Theoretical Results

    Science.gov (United States)

    Brihi, O.; Medjroubi, M. L.; Hamdouni, N.; Meinnel, J.; Boucekkine, A.; Boudjada, A.

    The aim by our group is to understand the behaviour of the grouping methyl starting from the study of molecules having a great symmetry. In this part of work, it is had the crystalline structure of the dinitromesitylen (DNM) who is solved starting from the diffraction of x-rays starting from a monocrystal at the ambient temperature. Parallel to the experimental study, we undertook theoretical calculations conformation of the insulated molecule of DNM by using the methods of the DFT (Density Functional Theory).Calculations of optimization of the molecular conformation of the DNM by using the chain of program GAUSSIAN03 and functional MPW1PW91, B3LYP level with the 6-311G and LANL2DZ bases gave a conformation Cs with results very close to the experiment for the lengths and the angles of bond. The computation results obtained starting from the base set (6-311G) and functional MPW1PW91 give for the conformation of Dinitromesitylen (DNM) a good agreement of about a 1.9% for the lengths of bond and 1.2% for the angles of bond compared with the results of the diffraction of x-rays. Calculations of Raman and infra-red spectroscopy undertaken starting from the results of optimization by using same functional MPW1PW91 and B3LYP and the sets of bases 6-311G LanL2DZ led to the values of frequencies very close to the experimental results.

  12. Experimental analysis of armouring process

    Science.gov (United States)

    Lamberti, Alberto; Paris, Ennio

    Preliminary results from an experimental investigation on armouring processes are presented. Particularly, the process of development and formation of the armour layer under different steady flow conditions has been analyzed in terms of grain size variations and sediment transport rate associated to each size fraction.

  13. Chemical analysis of exhaled human breath using a terahertz spectroscopic approach

    Science.gov (United States)

    Fosnight, Alyssa M.; Moran, Benjamin L.; Medvedev, Ivan R.

    2013-09-01

    As many as 3500 chemicals are reported in exhaled human breath. Many of these chemicals are linked to certain health conditions and environmental exposures. This experiment demonstrated a method of breath analysis utilizing a high resolution spectroscopic technique for the detection of ethanol, methanol, and acetone in the exhaled breath of a person who consumed alcohol. This technique is applicable to a wide range of polar molecules. For select species, unambiguous detection in a part per trillion dilution range with a total sample size in a femtomol range is feasible. It compares favorably with other methods of breath analysis.

  14. Surface enhanced Raman spectroscopic studies on aspirin : An experimental and theoretical approach

    Science.gov (United States)

    Premkumar, R.; Premkumar, S.; Rekha, T. N.; Parameswari, A.; Mathavan, T.; Benial, A. Milton Franklin

    2016-05-01

    Surface enhanced Raman scattering (SERS) studies on aspirin molecule adsorbed on silver nanoparticles (AgNPs) were investigated by experimental and density functional theory approach. The AgNPs were synthesized by the solution-combustion method and characterized by the X-ray diffraction and high resolution-transmission electron microscopy techniques. The averaged particle size of synthesized AgNPs was calculated as ˜55 nm. The normal Raman spectrum (nRs) and SERS spectrum of the aspirin were recorded. The molecular structure of the aspirin and aspirin adsorbed on silver cluster were optimized by the DFT/ B3PW91 method with LanL2DZ basis set. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation. The calculated nRs and SERS frequencies were correlated well with the observed frequencies. The flat-on orientation was predicted from the nRs and SERS spectra, when the aspirin adsorbed on the AgNPs. Hence, the present studies lead to the understanding of adsorption process of aspirin on the AgNPs, which paves the way for biomedical applications.

  15. Surface enhanced Raman spectroscopic studies on aspirin : An experimental and theoretical approach

    Energy Technology Data Exchange (ETDEWEB)

    Premkumar, R.; Premkumar, S.; Parameswari, A.; Mathavan, T.; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com [Department of Physics, N.M.S.S.V.N College, Madurai-625019, Tamilnadu, India. (India); Rekha, T. N. [PG and Research Department of Physics, Lady Doak College, Madurai-625 002, Tamilnadu, India. (India)

    2016-05-06

    Surface enhanced Raman scattering (SERS) studies on aspirin molecule adsorbed on silver nanoparticles (AgNPs) were investigated by experimental and density functional theory approach. The AgNPs were synthesized by the solution-combustion method and characterized by the X-ray diffraction and high resolution-transmission electron microscopy techniques. The averaged particle size of synthesized AgNPs was calculated as ∼55 nm. The normal Raman spectrum (nRs) and SERS spectrum of the aspirin were recorded. The molecular structure of the aspirin and aspirin adsorbed on silver cluster were optimized by the DFT/ B3PW91 method with LanL2DZ basis set. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation. The calculated nRs and SERS frequencies were correlated well with the observed frequencies. The flat-on orientation was predicted from the nRs and SERS spectra, when the aspirin adsorbed on the AgNPs. Hence, the present studies lead to the understanding of adsorption process of aspirin on the AgNPs, which paves the way for biomedical applications.

  16. Soil Amendments to Reduce Bioavailability of Metals in Soils: Experimental Studies and Spectroscopic Verification

    Science.gov (United States)

    2008-07-01

    identified for Cr, sunflower has the ability to accumulate elevated concentrations (Davies et al., 2001) as does water hyacinth (Lytle et al., 1998). These...and manure medium), rinsed with tap water , lightly dried, and placed in a wet paper towel for 12 hours to purge their intestines. They were rinsed a...12  Task 2.3 Soil physical properties. The properties to be assessed include textural analysis, water retention, infiltration, surface area

  17. Spectroscopic diagnostics and experimental planning for plasma-surface interaction studies in NSTX-U

    Science.gov (United States)

    Scotti, F.; Soukhanovskii, V. A.; Allain, J. P.; Bedoya, F.; Kaita, R.; Roquemore, A. L.; Skinner, C. H.

    2015-11-01

    In the mixed-material environment of the NSTX-U first wall, visible imaging diagnostics will be used to study the evolution of the plasma facing component (PFC) surface conditions and the distribution of impurity influxes. Characterizing the dynamic material environment originating from wall conditioning techniques (boronization, lithium evaporation) on graphite PFCs requires simultaneous monitoring of emission from different atomic species. Full poloidal/toroidal coverage of impurity emission is achieved via a combination of bandpass-filtered fast cameras viewing upper and lower PFCs and line-scan cameras. Two image-intensified radiation-hardened cameras expand these capabilities with the ability to image weaker visible lines and a custom-built two-color system for the simultaneous imaging of different wavelengths. Intensified camera views include the lower divertor and a close-up of the surface analysis sample system Material Analysis and Particle Probe (MAPP). Redundant views via multiple cameras and two-color setups will enable a more accurate determination of impurity influxes (via line ratio techniques) and the simultaneous characterization of carbon (chemical/physical), lithium and oxygen influx evolution following lithium and boron wall conditioning. The imaging of MAPP samples will allow comparing the evolution of surface composition determined via surface analysis techniques to visible spectroscopy. Supported by U.S. DOE Contracts: DE-AC02-09CH11466, DE-AC52-07NA27344, DE-SC0010717.

  18. Laser apparatus and method for microscopic and spectroscopic analysis and processing of biological cells

    Science.gov (United States)

    Gourley, Paul L.; Gourley, Mark F.

    1997-01-01

    An apparatus and method for microscopic and spectroscopic analysis and processing of biological cells. The apparatus comprises a laser having an analysis region within the laser cavity for containing one or more biological cells to be analyzed. The presence of a cell within the analysis region in superposition with an activated portion of a gain medium of the laser acts to encode information about the cell upon the laser beam, the cell information being recoverable by an analysis means that preferably includes an array photodetector such as a CCD camera and a spectrometer. The apparatus and method may be used to analyze biomedical cells including blood cells and the like, and may include processing means for manipulating, sorting, or eradicating cells after analysis thereof.

  19. Multicomponent quantitative spectroscopic analysis without reference substances based on ICA modelling.

    Science.gov (United States)

    Monakhova, Yulia B; Mushtakova, Svetlana P

    2017-05-01

    A fast and reliable spectroscopic method for multicomponent quantitative analysis of targeted compounds with overlapping signals in complex mixtures has been established. The innovative analytical approach is based on the preliminary chemometric extraction of qualitative and quantitative information from UV-vis and IR spectral profiles of a calibration system using independent component analysis (ICA). Using this quantitative model and ICA resolution results of spectral profiling of "unknown" model mixtures, the absolute analyte concentrations in multicomponent mixtures and authentic samples were then calculated without reference solutions. Good recoveries generally between 95% and 105% were obtained. The method can be applied to any spectroscopic data that obey the Beer-Lambert-Bouguer law. The proposed method was tested on analysis of vitamins and caffeine in energy drinks and aromatic hydrocarbons in motor fuel with 10% error. The results demonstrated that the proposed method is a promising tool for rapid simultaneous multicomponent analysis in the case of spectral overlap and the absence/inaccessibility of reference materials.

  20. Kromoscopic analysis: a possible alternative to spectroscopic analysis for noninvasive measurement of analytes in vivo.

    Science.gov (United States)

    Sodickson, L A; Block, M J

    1994-09-01

    Light that penetrates scattering media shows nonlinearities that mask the broad and shallow perturbations made by trace analytes on the background illuminant spectrum. Narrow-band spectroscopic decomposition and deconvolution of such weak bands is a formidable analytical task that pushes the fundamentally linear spectroscopic method beyond practical limits. Kromoscopy is a high-dimensional analog of human color perception; it has broad-band spectrally overlapping detectors similar to those of the visual system, but in the infrared. Analyte bands are integrated fully in two or more detectors with different relative weightings. As in color vision, the analyte information is coded in the direct correlations between detector signals, which individually have higher signal-to-noise ratios than their spectroscopic counterparts. Our Kromoscopic instrument responds directly to glucose in aqueous solution, is not affected by temperature disturbances, and is fast enough to measure physiologically induced Kromoscopic changes in the arterial pulse waveform with high precision.

  1. A comparison of microscopic and spectroscopic identification methods for analysis of microplastics in environmental samples.

    Science.gov (United States)

    Song, Young Kyoung; Hong, Sang Hee; Jang, Mi; Han, Gi Myung; Rani, Manviri; Lee, Jongmyoung; Shim, Won Joon

    2015-04-15

    The analysis of microplastics in various environmental samples requires the identification of microplastics from natural materials. The identification technique lacks a standardized protocol. Herein, stereomicroscope and Fourier transform infrared spectroscope (FT-IR) identification methods for microplastics (microplastics were significantly (p0.05) different. Depending on the number of samples and the microplastic size range of interest, the appropriate identification method should be determined; selecting a suitable identification method for microplastics is crucial for evaluating microplastic pollution. Copyright © 2015 Elsevier Ltd. All rights reserved.

  2. Development of atomic spectroscopy technology -Development of ultrasensitive spectroscopic analysis technology

    Energy Technology Data Exchange (ETDEWEB)

    Cha, Hyung Kee; Song Kyoo Suk; Kim, Duk Hyun; Hong, Suk Kyung; Lee, Yong Joo; Lee, Jong Hoon; Yang, Kee Hoh [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1995-07-01

    For the resonance ionization spectroscopy experiment, erbium and samarium were chosen as test elements and their optimum photoionization schemes for trace analysis have been investigated by using multiphoton spectroscopic techniques. With the optimum scheme, the detection limit of various atoms were measured. For the test of laser induced fluorescence system, calibration curves obtained from lead and cadmium standard solutions were made and Pb concentrations of various unknown solutions were determined. By using the developed differential absorption lidar system, backscattering signals from aerosol and ozone have been measured. Error source, error calibration and data interpretation techniques have been also studied. 60 figs, 8 pix, 28 tabs, 30 refs. (Author).

  3. Autofluorescence and diffuse reflectance spectroscopic analysis of oral premalignancy and malignancy

    Directory of Open Access Journals (Sweden)

    S Jayachandran

    2009-01-01

    Full Text Available Early detection of squamous cell carcinoma in the oral cavity can improve survival. It is often difficult to distinguish neoplastic and premalignant disorders with standard white light illumination. Fast and noninvasive, diagnostic techniques based on fluorescence spectroscopy have the potential to link the biochemical and morphologic properties of tissues to individual patient care. In this study comparison between malignant, premalignant and healthy mucosa groups was done based on autofluorescence and diffuse reflectance spectroscopic analysis. Fluorescence spectroscopy is a new diagnostic modality with the potential to bridge the gap between clinical examination and invasive biopsy.

  4. FTIR-based spectroscopic analysis in the identification of clinically aggressive prostate cancer.

    Science.gov (United States)

    Baker, M J; Gazi, E; Brown, M D; Shanks, J H; Gardner, P; Clarke, N W

    2008-12-02

    Fourier transform infrared (FTIR) spectroscopy is a vibrational spectroscopic technique that uses infrared radiation to vibrate molecular bonds within the sample that absorbs it. As different samples contain different molecular bonds or different configurations of molecular bonds, FTIR allows us to obtain chemical information on molecules within the sample. Fourier transform infrared microspectroscopy in conjunction with a principal component-discriminant function analysis (PC-DFA) algorithm was applied to the grading of prostate cancer (CaP) tissue specimens. The PC-DFA algorithm is used alongside the established diagnostic measures of Gleason grading and the tumour/node/metastasis system. Principal component-discriminant function analysis improved the sensitivity and specificity of a three-band Gleason score criterion diagnosis previously reported by attaining an overall sensitivity of 92.3% and specificity of 99.4%. For the first time, we present the use of a two-band criterion showing an association of FTIR-based spectral characteristics with clinically aggressive behaviour in CaP manifest as local and/or distal spread. This paper shows the potential for the use of spectroscopic analysis for the evaluation of the biopotential of CaP in an accurate and reproducible manner.

  5. Diagnostic Chemical Analysis of Exhaled Human Breath Using a Novel Sub-Millimeter Spectroscopic Approach

    Science.gov (United States)

    Fosnight, Alyssa M.; Moran, Benjamin L.; Branco, Daniela R.; Thomas, Jessica R.; Medvedev, Ivan R.

    2013-06-01

    As many as 3000 chemicals are reported to be found in exhaled human breath. Many of these chemicals are linked to certain health conditions and environmental exposures. Present state of the art techniques used for analysis of exhaled human breath include mass spectrometry based methods, infrared spectroscopic sensors, electro chemical sensors and semiconductor oxide based testers. Some of these techniques are commercially available but are somewhat limited in their specificity and exhibit fairly high probability of false alarm. Here, we present the results of our most recent study which demonstrated a novel application of a terahertz high resolutions spectroscopic technique to the analysis of exhaled human breath, focused on detection of ethanol in the exhaled breath of a person which consumed an alcoholic drink. This technique possesses nearly ``absolute'' specificity and we demonstrated its ability to uniquely identify ethanol, methanol, and acetone in human breath. This project is now complete and we are looking to extend this method of chemical analysis of exhaled human breath to a broader range of chemicals in an attempt to demonstrate its potential for biomedical diagnostic purposes.

  6. Spectroscopic data

    CERN Document Server

    Melzer, J

    1976-01-01

    During the preparation of this compilation, many people contributed; the compilers wish to thank all of them. In particular they appreciate the efforts of V. Gilbertson, the manuscript typist, and those of K. C. Bregand, J. A. Kiley, and W. H. McPherson, who gave editorial assistance. They would like to thank Dr. J. R. Schwartz for his cooperation and encouragement. In addition, they extend their grati­ tude to Dr. L. Wilson of the Air Force Weapons Laboratory, who gave the initial impetus to this project. v Contents I. I ntroduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 . . . . . . . . . . . . . . . . 11. Organization ofthe Spectroscopic Table. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Methods of Production and Experimental Technique . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Band Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2...

  7. Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of manganese (II) complex of picolinate: A combined experimental and computational study

    Science.gov (United States)

    Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Çoşut, Bünyemin; Zorlu, Yunus; Erkovan, Mustafa; Yerli, Yusuf

    2016-02-01

    A novel manganese (II) complex with picolinic acid (pyridine 2-carboxylic acid, Hpic), namely, [Mn(pic)2(H2O)2] was prepared and its crystal structure was fully characterized by using single crystal X-ray diffraction. Picolinate (pic) ligands were coordinated to the central manganese(II) ion as bidentate N,O-donors through the nitrogen atoms of pyridine rings and the oxygen atoms of carboxylate groups forming five-membered chelate rings. The spectroscopic characterization of Mn(II) complex was performed by the applications of FT-IR, Raman, UV-vis and EPR techniques. In order to support these studies, density functional theory (DFT) calculations were carried out by using B3LYP level. IR and Raman spectra were simulated at B3LYP level, and obtained results indicated that DFT calculations generally give compatible results to the experimental ones. The electronic structure of the Mn(II) complex was predicted using time dependent DFT (TD-DFT) method with polarizable continuum model (PCM). Molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength were investigated by applying natural bond orbital (NBO) analysis. Nonlinear optical properties of Mn(II) complex were investigated by the determining of molecular polarizability (α) and hyperpolarizability (β) parameters.

  8. Multifunctional optofluidic lab-on-chip platform for Raman and fluorescence spectroscopic microfluidic analysis.

    Science.gov (United States)

    Persichetti, G; Grimaldi, I A; Testa, G; Bernini, R

    2017-07-25

    A multifunctional lab-on-a-chip platform for spectroscopic analysis of liquid samples based on an optofluidic jet waveguide is reported. The optofluidic detection scheme is achieved through the total internal reflection arising in a liquid jet of only 150 μm diameter, leading to highly efficient signal excitation and collection. This results in an optofluidic chip with an alignment-free spectroscopic detection scheme, which avoids any background from the sample container. This platform has been designed for multiwavelength fluorescence and Raman spectroscopy. The chip integrates a recirculation system that reduces the required sample volume. The evaluation of the device performance has been accomplished by means of fluorescence measurements performed on eosin Y in water solutions, achieving a limit of detection of 33 pM. The sensor has been applied in Raman spectroscopy of water-ethanol solutions, leading to a limit of detection of 0.18%. As additional application, analysis of riboflavin using fluorescence detection demonstrates the possibility of detecting this vitamin at the 560 pM level (0.21 ng l -1 ). Although measurements have been performed by means of a compact and low-cost spectrometer, in both cases the micro-jet optofluidic chip achieved similar performances if not better than high-end benchtop based laboratory equipment. This approach paves the way towards portable lab-on-a-chip devices for high sensitivity environmental and biochemical sensing, using optical spectroscopy.

  9. Acousto-Optic Tunable Filter Spectroscopic Instrumentation for Quantitative Near-Ir Analysis of Organic Materials.

    Science.gov (United States)

    Eilert, Arnold James

    1995-01-01

    The utility of near-IR spectroscopy for routine quantitative analyses of a wide variety of compositional, chemical, or physical parameters of organic materials is well understood. It can be used for relatively fast and inexpensive non-destructive bulk material analysis before, during, and after processing. It has been demonstrated as being a particularly useful technique for numerous analytical applications in cereal (food and feed) science and industry. Further fulfillment of the potential of near-IR spectroscopic analysis, both in the process and laboratory environment, is reliant upon the development of instrumentation that is capable of meeting the challenges of increasingly difficult applications. One approach to the development of near-IR spectroscopic instrumentation that holds a great deal of promise is acousto-optic tunable filter (AOTF) technology. A combination of attributes offered by AOTF spectrometry, including speed, optical throughput, wavelength reproducibility, ruggedness (no -moving-parts operation) and flexibility, make it particularly desirable for numerous applications. A series of prototype (research model) acousto -optic tunable filter instruments were developed and tested in order to investigate the feasibility of the technology for quantitative near-IR spectrometry. Development included design, component procurement, assembly and/or configuration of the optical and electronic subsystems of which each functional spectrometer arrangement was comprised, as well as computer interfacing and acquisition/control software development. Investigation of this technology involved an evolution of several operational spectrometer systems, each of which offered improvements over its predecessor. Appropriate testing was conducted at various stages of development. Demonstrations of the potential applicability of our AOTF spectrometer to quantitative process monitoring or laboratory analysis of numerous organic substances, including food materials, were

  10. Data Analysis in Experimental Biomedical Research

    DEFF Research Database (Denmark)

    Markovich, Dmitriy

    This thesis covers two non-related topics in experimental biomedical research: data analysis in thrombin generation experiments (collaboration with Novo Nordisk A/S), and analysis of images and physiological signals in the context of neurovascular signalling and blood flow regulation in the brain...... (collaboration with University of Copenhagen). The ongoing progress in experimental methods of thrombin generation allowed to introduce ready-to-use commercial assays for thrombin measurement. On the other hand, commercial assays use “black box” data analysis which makes it nearly impossible for researches...... to critically assess and compare obtained results. We reverse engineered the data analysis performed by CAT, a de facto standard assay in the field. This revealed a number of possibilities to improve its methods of data analysis. We found that experimental calibration data is described well with textbook...

  11. Raman micro-spectroscopic analysis of cultured HCT116 colon cancer cells in the presence of roscovitine

    Science.gov (United States)

    Akyuz, S.; Ozel, A. E.; Balci, K.; Akyuz, T.; Coker, A.; Arisan, E. D.; Palavan-Unsal, N.; Ozalpan, A.

    2011-05-01

    Raman micro-spectroscopic analysis of cultured HCT116 colon cancer cells in the presence of roscovitine, [seliciclib, 2-(1-ethyl-2-hydroxy-ethylamino)-6-benzylamino-9-isopropylpurine], a promising drug candidate in cancer therapy, has been performed for the first time. The aim of this study was to investigate modulations in colon cancer cells induced by roscovitine. Raman spectra of the cultured HCT116 colon cancer cells treated with roscovitine at different concentrations (0, 5, 10, 25 and 50 μM) were recorded in the range 400-1850 cm -1. It was shown that the second derivative profile of the experimental spectrum gives valuable information about the wavenumbers and band widths of the vibrational modes of cell components, and it eliminates the appearance of false peaks arising from incorrect baseline corrections. In samples containing roscovitine, significant spectral changes were observed in the intensities of characteristic protein and DNA bands, which indicate roscovitine-induced apoptosis. Roscovitine-induced apoptosis was also assessed by flow cytometry analysis, and analysis of propidium iodide staining. We observed some modifications in amide I and III bands, which arise from alterations in the secondary structure of cell proteins caused by the presence of roscovitine.

  12. Preliminary Analysis of M and L Dwarf Surface Gravities in the NIRSPEC Brown Dwarf Spectroscopic Survey

    Science.gov (United States)

    Martin, Emily C.; Mace, Gregory N.; McLean, Ian S.; Logsdon, Sarah E.; Rice, Emily L.

    2015-01-01

    Using previously published gravity-sensitive indices, we report on the analysis of near-infrared spectra for ˜ 80 M and L dwarfs . The spectra were obtained as part of the Brown Dwarf Spectroscopic Survey (BDSS) using NIRSPEC at the Keck Observatory, and each has a resolving power of R ˜ 2000 in the J band. With established gravity indices in the J band we can disentangle the degeneracy between temperature and age for brown dwarfs of various masses. By comparing a subset of the BDSS database with gravity indices defined at lower spectral resolution, we demonstrate that these indices also work well for higher resolution spectra. We then apply these techniques to M and L dwarfs in the BDSS to classify the diverse surface gravities of this large sample in a consistent manner. This analysis provides new age estimates for many M and L dwarfs, which will guide future studies of the young and old brown dwarf populations.

  13. Model selection in spectroscopic ellipsometry data analysis: Combining an information criteria approach with screening sensitivity analysis

    Science.gov (United States)

    Likhachev, D. V.

    2017-11-01

    In the field of optical metrology, the selection of the best model to fit experimental data is absolutely nontrivial problem. In practice, this is a very subjective and formidable task which highly depends on metrology expert opinion. In this paper, we propose a systematic approach to model selection in ellipsometric data analysis. We apply two well-established statistical methods for model selection, namely, the Akaike (AIC) and Bayesian (BIC) Information Criteria, to compare different dispersion models with various complexities and objectively determine the "best" one from a set of candidate models. The information criteria suggest the most optimal way to quantify the balance between goodness of fit and model complexity. In combination with screening-type parametric sensitivity analysis based on so-called "elementary effects" (the Morris method) this approach allows to compare and rate various models, identify key model parameters and significantly enhance process of ellipsometric measurements evaluation.

  14. Spectroscopic properties of Sm3+ doped sodium-tellurite glasses: Judd-Ofelt analysis

    Science.gov (United States)

    Mawlud, Saman Q.; Ameen, Mudhafar M.; Sahar, Md. Rahim; Mahraz, Zahra Ashur Said; Ahmed, Kasim F.

    2017-07-01

    Modifying the optical response of rare earth doped inorganic glasses for diverse optical applications is the current challenge in materials science and technology. We report the enhancement of the visible emissions of the Sm3+ ions doped sodium-tellurite (TNS) glasses. The impacts of varying Sm3+ ions concentration on the spectroscopic properties of such glass samples are evaluated. Synthesized glass samples are characterized via emission and absorption measurements. The UV-Vis-NIR absorption spectra revealed nine absorption peaks which are assigned to the transitions from the ground level (6H5/2) to 6P3/2, 4I11/2, 6F11/2, 6F9/2, 6F7/2, 6F5/2, 6F3/2, 6H15/2 and 6F1/2 excited energy levels of Sm3+ ions. Emission spectra of the prepared glass under 404 nm excitation wavelength consisted of four bands centered at 561 nm, 598 nm, 643 nm and 704 nm which are originated from 4G5/2→6HJ (J = 5/2, 7/2, 9/2 and 11/2) transitions. The experimental oscillator strengths, fexp are calculated from the area under absorption bands. Using Judd-Ofelt theory and fit process of least square, the phenomenological intensity parameters Ωλ (λ = 2, 4, 6) are obtained. In order to evaluate potential applications of Sm3+ ions in telluride glasses, the spectroscopic parameters: radiative transition probability AR, branching ratio BR, radiative life time τr and stimulated emission cross section σλ for each band are calculated. These glass compositions could be a potential candidate for lasers.

  15. Sensitive spectroscopic method for content analysis of cefixime in solid dosage form using hydrotropy phenomenon

    Directory of Open Access Journals (Sweden)

    Ethiraj Thiruvengadam

    2012-01-01

    Full Text Available Aim: The main aim of this present investigation is to apply the hydrotropic solubilization phenomenon for spectroscopic analysis of poorly water-soluble drugs to avoid the use organic solvents which may be costlier, toxic to environment, volatile, and pollutant. Materials and Methods: A simple ultra violet spectroscopic method was used for the content analysis by diluting the drug cefixime with various hydrotropic agents. In this study, 20% solutions of sodium salicylate (SS, sodium citrate (SC, sodium acetate (SA, and sodium benzoate (SB were used as hydrotropes for the analysis of cefixime. Results and Discussion: The drug cefixime showed the linearity of 0.5-2 μg/mL in SS, 5-30 μg/mL in SC, 5-50 μg/mL in SA, and 0.05-0.30 μg/mL in SB solution. Then the proposed methods were validated with respect to accuracy and precision as per International Conference of Harmonization guidelines Q2 (R1, November 2005 (Validation of Analytical Procedures: Text and Methodology. The drug showed less limit of detection (LOD and limit of quantification (LOQ values (LOD = 0.0225471 μg/mL and LOQ 0.0683246 μg/mL to SB solution and it obeyed the Beer′s law at very low concentration range (0.05-0.30 μg/mL which proved that the drug has high sensitivity with SB solution. Conclusions: Finally, it was concluded that the all proposed methods were simple, cost-effective, safe to environment, rapid, reproducible, and highly sensitive with SB solution.

  16. Conformational analysis, inter-molecular interactions, electronic properties and vibrational spectroscopic studies on cis-4-hydroxy-d-proline

    Directory of Open Access Journals (Sweden)

    Ambrish Kumar Srivastava

    2016-12-01

    Full Text Available The present study deals with a non-native amino acid, cis-4-hydroxy-d-proline (CHDP using density functional theory at B3LYP/6-31+G(d,p level. The potential energy surface scan reveals the global minimum structure of CHDP along with two potential conformers. Highest occupied molecular orbital, lowest unoccupied molecular orbital, and molecular electrostatic potential surfaces are used to explain the chemical reactivity of title molecule. The atomic charge analysis has been carried out using Mulliken and natural population schemes. The equilibrium geometry of CHDP dimer has been obtained and inter-molecular interactions are explored using QTAIM and Natural bonding orbital analyses. Vibrational spectroscopic analysis has been performed on CHDP monomer and dimer at the same level of theory. Assignments to all vibrational modes up to 400 cm−1 have been offered along with their potential energy distribution to the maximum possible accuracy. The calculated frequencies are scaled by an equation, rather than by a constant factor and then compared with experimental FT-IR frequencies obtained by KBr disc and Nujol mull techniques. A number of electronic and thermodynamic parameters have also been evaluated for CHDP monomer and dimer.

  17. Experimental research on English vowel errors analysis

    OpenAIRE

    Huang Qiuhua

    2016-01-01

    Our paper analyzed relevant acoustic parameters of people’s speech samples and the results that compared with English standard pronunciation with methods of experimental phonetics by phonetic analysis software and statistical analysis software. Then we summarized phonetic pronunciation errors of college students through the analysis of English pronunciation of vowels, we found that college students’ English pronunciation are easy occur tongue position and lip shape errors during pronounce vow...

  18. The study of interaction between PFOA/PFOS and uracil by topology quality and spectroscopic analysis

    Science.gov (United States)

    Xu, Hui-Ying; Zhu, Jian-Qing; Wang, Wei; Xu, Xiao-Lu; Lu, Yin

    2014-02-01

    It has been established that perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS) can be considered as emerging persistent organic pollutants. In recent years, there was increasing distribution of PFOA/PFOS in environmental systems, and accumulation and toxic effects of PFOA/PFOS in human body. In this paper, quantum chemistry methods were employed to study the interaction between perfluorinated organic pollutants and base (uracil). The results showed that there were four stable binding modes between the two perfluorinated compounds with uracil, especially the second mode which caused the most detrimental physiological functional response. NBO analysis showed that reactive hydrogen in the two perfluorinated compounds had the greatest effect on the hydrogen bond. The nature of the hydrogen bond formed between the two perfluorinated compounds and base was investigated using the AIM theory. The changes of spectroscopic properties in complexes were analyzed by IR and NMR spectra.

  19. VLT spectroscopic analysis of HH 202. Implications on dust destruction and thermal inhomogeneities

    Science.gov (United States)

    Espíritu, J. N.; Peimbert, A.; Delgado-Inglada, G.; Ruiz, M. T.

    2017-04-01

    We present a long-slit spectroscopic analysis of Herbig-Haro 202 and the surrounding gas of the Orion Nebula using data from the Very Large Telescope. We determined the spatial variation of its physical conditions and chemical abundances; our results are consistent with those from previous studies albeit with improved uncertainties in some determinations. Special attention is paid to the iron (Fe) and oxygen (O) abundances, which show a peak at the brightest part of HH 202, allowing us to estimate that 57% of the dust is the destroyed; we also calculate the amount of depletion of oxygen in dust grains, which amounts to 0.126±0.024 dex. Finally we show that O abundances determined from collisionally excited lines and recombination lines are irreconcilable at the center of the shock unless thermal inhomogeneities are considered.

  20. Spectroscopic analysis of embryo culture media for predicting reproductive potential in patients undergoing in vitro fertilization.

    Science.gov (United States)

    Baştu, Ercan; Parlatan, Uğur; Başar, Günay; Yumru, Harika; Bavili, Nima; Sağ, Fatih; Bulgurcuoğlu, Sibel; Buyru, Faruk

    2017-09-01

    To predict the reproductive potential of embryos via Raman spectroscopy evaluation of the spent culture media as well as with a conventional morphologic evaluation. Women of reproductive age (n=31) who were treated for unexplained infertility and scheduled for single embryo transfer were invited to participate in this prospective study. After the embryos were removed from the culture, the spent culture media were stored at -80 °C after snap-freezing in liquid nitrogen. Fifteen patients were clinically pregnant, and 16 patients were clinically non-pregnant. Clinical pregnancy was predicted using Raman spectroscopy in 93% (14/15) of clinically pregnant patients, and in 62.5% (10 out of 16) of clinically non-pregnant patients. The sensitivity of the Raman spectroscopic analysis was 93% and the specificity was 62.5%. Metabolomic evaluation of spent embryo culture media is an emerging technique with promising objective results. However, there is clearly room for improvement.

  1. Morphological, molecular and FTIR spectroscopic analysis during the differentiation of kidney cells from pluripotent stem cells

    National Research Council Canada - National Science Library

    Monica Maribel Mata-Miranda; Gustavo Jesus Vazquez-Zapien; Marlon Rojas-Lopez; Virginia Sanchez-Monroy; David Guillermo Perez-Ishiwara; Raul Jacobo Delgado-Macuil

    2017-01-01

    ...) analyzing their morphological, genetic, phenotypic, and spectroscopic characteristics along differentiation, highlighting that there are no reports of the use of Fourier transform infrared (FTIR...

  2. Broadband photon time of flight spectroscopy: advanced spectroscopic analysis for ensuring safety and performance of pharmaceutical tablets

    DEFF Research Database (Denmark)

    Kamran, Faisal; Nielsen, Otto Højager Attermann; Andersson-Engels, Stefan

    2013-01-01

    We report on extended spectroscopic analysis of pharmaceutical tablets performed with broadband photon time-of-flight absorption/scaring spectroscopy. Precise monitoring of absorption and scattering spectra enables cost-efficient monitoring of key safety and performance parameters of the drugs....

  3. Experimental research on English vowel errors analysis

    Directory of Open Access Journals (Sweden)

    Huang Qiuhua

    2016-01-01

    Full Text Available Our paper analyzed relevant acoustic parameters of people’s speech samples and the results that compared with English standard pronunciation with methods of experimental phonetics by phonetic analysis software and statistical analysis software. Then we summarized phonetic pronunciation errors of college students through the analysis of English pronunciation of vowels, we found that college students’ English pronunciation are easy occur tongue position and lip shape errors during pronounce vowels. Based on analysis of pronunciation errors, we put forward targeted voice training for college students’ English pronunciation, eventually increased the students learning interest, and improved the teaching of English phonetics.

  4. Experimental and theoretical (FT-IR, FT-Raman, UV-vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory.

    Science.gov (United States)

    Kumar, Amit; Deval, Vipin; Tandon, Poonam; Gupta, Archana; Deepak D'silva, E

    2014-09-15

    A combined experimental and theoretical investigation on FT-IR, FT-Raman, NMR, UV-vis spectra of a chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one (4N4MSP) has been reported. 4N4MSP has two planar rings connected through conjugated double bond and it provides a necessary configuration to show non-linear optical (NLO) response. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set combination. The analysis of the fundamental modes was made with the help of potential energy distribution (PED). Molecular electrostatic potential (MEP) surface was plotted over the geometry primarily for predicting sites and relative reactivities towards electrophilic and nucleophilic attack. The delocalization of electron density of various constituents of the molecule has been discussed with the aid of NBO analysis. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were calculated by time-dependent density functional theory (TD-DFT) and the results complement the experimental findings. The recorded and calculated 1H chemical shifts in gas phase and MeOD solution are gathered for reliable calculations of magnetic properties. Thermodynamic properties like heat capacity (C°p,m), entropy (S°m), enthalpy (H°m) have been calculated for the molecule at the different temperatures. Based on the finite-field approach, the non-linear optical (NLO) parameters such as dipole moment, mean polarizability, anisotropy of polarizability and first order hyperpolarizability of 4N4MSP molecule are calculated. The predicted first hyperpolarizability shows that the molecule has a reasonably good nonlinear optical (NLO) behavior. Copyright © 2014 Elsevier B.V. All

  5. Aziridinyl-substituted benzo-1,4-quinones: A preliminary investigation on the theoretical and experimental studies of their structure and spectroscopic properties

    Science.gov (United States)

    Šarlauskas, Jonas; Tamulienė, Jelena; Čėnas, Narimantas

    2017-05-01

    The detailed structure, chemical and spectroscopic properties of the derivatives of the selected 2,5-bis(1-aziridinyl)-benzo-1,4-quinone conformers were studied by applying quantum chemical and experimental methods. The relationship between the structure and chemical activity of the selected 3 bifunctional bioreductive quinonic anticancer agents - aziridinyl benzoquinones (AzBQ compounds) was obtained. The results obtained showed that the position of aziridine rings influenced by the chemical activity of the investigated compound were more significant than the substitutions of the benzene ring of the AzBQ compounds. The solvents influencing this activity were obtained, too.

  6. Vespucci: A Free, Cross-Platform Tool for Spectroscopic Data Analysis and Imaging

    Directory of Open Access Journals (Sweden)

    Daniel P. Foose

    2016-01-01

    Full Text Available Vespucci is a software application developed for imaging and analysis of hyperspectral datasets. Vespucci offers several advantages over other software packages, including a simple user interface with a small learning curve, no cost, and less restrictive licensing. Vespucci expands several analysis techniques including univariate imaging, principal components analysis, partial-least-squares regression, and vertex components analysis with endmember extraction, and k-means clustering. Additionally, Vespucci can perform a number of useful data-processing operations, including filtering, normalization, baseline correction, and background subtraction. Datasets that consist of spatial or temporal data with a corresponding digital signal, including spectroscopic images, mass spectrometric images, and X-ray diffraction data can be processed in this software. A few use cases for Raman and surface-enhanced Raman spectroscopies are provided. Vespucci is written in C++ and makes use of the MLPACK [3], Armadillo [9], Qt, and QCustomPlot libraries. Vespucci is a graphically-driven package that is designed with ease-of-use in mind and is equally capable to other available tools. Vespucci’s capabilities are extended by interfaces to Octave and R to allow existing research code to be run from a common environment. Additionally, Vespucci’s C++ classes can be used to construct more specialized programs when an application programming interface (API is desired. The source code and a Windows binary distribution can be accessed at https://github.com/dpfoose/Vespucci.

  7. Experimental and numerical analysis of convergent nozzlex

    Science.gov (United States)

    Srinivas, G.; Rakham, Bhupal

    2017-05-01

    In this paper the main focus was given to convergent nozzle where both the experimental and numerical calculations were carried out with the support of standardized literature. In the recent years the field of air breathing and non-air breathing engine developments significantly increase its performance. To enhance the performance of both the type of engines the nozzle is the one of the component which will play a vital role, especially selecting the type of nozzle depends upon the vehicle speed requirement and aerodynamic behavior at most important in the field of propulsion. The convergent nozzle flow experimental analysis done using scaled apparatus and the similar setup was arranged artificially in the ANSYS software for doing the flow analysis across the convergent nozzle. The consistent calculation analysis are done based on the public literature survey to validate the experimental and numerical simulation results of convergent nozzle. Using these two experimental and numerical simulation approaches the best fit results will bring up to meet the design requirements. However the comparison also made to meet the reliability of the work on design criteria of convergent nozzle which can entrench in the field of propulsion applications.

  8. FUSE SPECTROSCOPIC ANALYSIS OF THE SLOWEST SYMBIOTIC NOVA AG PEG DURING QUIESCENCE

    Science.gov (United States)

    Sion, Edward Michael; Godon, Patrick; Katynski, Marcus; Mikolajewska, Joanna

    2018-01-01

    We present a far ultraviolet spectroscopic analysis of the slowest known symbiotic nova AG Peg (MIII giant + hot white dwarf; P_orb = 818.4 days) which underwent a nova explosion in 1850 followed by a very slow decline that did not end until ~ 1996, marking the beginning of queiscence. Eight years of quiescence ended in June 2015, when AG Peg exhibited a Z And-type outburst with an optical amplitude of ~ 3 magnitudes. We have carried out accretion disk and WD photosphere synthetic spectral modeling of a FUSE spectrum (Froning et al. 2014) obtained on June 5.618, 2003 during the quiescence intervai ~ 12 years before the 2015 outburst. The spectrum is heavily affected by ISM absorption as well as strong broad emission lines. We de-reddened the FUSE fluxes with E(B-V) = 0.10 which is the maximum galactic reddening in the direction of AG Peg and took the distance of 800 pc (Kenyon et al. 1993) but used a range of white dwarf masses, surface temperatures and disk inclination angles. Our analysis also incororates archival HST FOS spectra obtained in 1996 at the onset of quiescence, 147 years after the 1850 nova explosion. The results of our analysis are presented and implications are discussed.This work is supported in part by NASA ADP grant NNX17AF36G to Villanova University.

  9. Morphological, molecular and FTIR spectroscopic analysis during the differentiation of kidney cells from pluripotent stem cells.

    Science.gov (United States)

    Mata-Miranda, Monica Maribel; Vazquez-Zapien, Gustavo Jesus; Rojas-Lopez, Marlon; Sanchez-Monroy, Virginia; Perez-Ishiwara, David Guillermo; Delgado-Macuil, Raul Jacobo

    2017-04-04

    Kidney diseases are a global health problem. Currently, over 2 million people require dialysis or transplant which are associated with high morbidity and mortality; therefore, new researches focused on regenerative medicine have been developed, including the use of stem cells. In this research, we generate differentiated kidney cells (DKCs) from mouse pluripotent stem cells (mPSCs) analyzing their morphological, genetic, phenotypic, and spectroscopic characteristics along differentiation, highlighting that there are no reports of the use of Fourier transform infrared (FTIR) spectroscopy to characterize the directed differentiation of mPSCs to DKCs. The genetic and protein experiments proved the obtention of DKCs that passed through the chronological stages of embryonic kidney development. Regarding vibrational spectroscopy analysis by FTIR, bands related with biomolecules were shown on mPSCs and DKCs spectra, observing distinct differences between cell lineages and maturation stages. The second derivative of DKCs spectra showed changes in the protein bands compared to mPSCs. Finally, the principal components analysis obtained from FTIR spectra allowed to characterize chemical and structurally mPSCs and their differentiation process to DKCs in a rapid and non-invasive way. Our results indicated that we obtained DKCs from mPSCs, which passed through the chronological stages of embryonic kidney development. Moreover, FTIR spectroscopy resulted in a non-invasive, rapid and precise technic that together with principal component analysis allows to characterize chemical and structurally both kind of cells and also discriminate and determine different stages along the cell differentiation process.

  10. Synthesis, characterization, in silico ADMET prediction, and protein binding analysis of a novel zinc(II) Schiff-base complex: Application of multi-spectroscopic and computational techniques.

    Science.gov (United States)

    Shahraki, Somaye; Shiri, Fereshteh; Saeidifar, Maryam

    2017-06-22

    By reaction of 1,2-diaminocyclohexane with the 2,3-butanedione monoxime in the presence of ZnCl2, a new Schiff base complex was obtained. This complex was characterized by elemental analyses, FT-IR, (1)H NMR, UV-Vis, and conductivity measurements. The reactivity of this complex to human serum albumin (HSA) under simulative physiological conditions was studied by spectroscopic and molecular docking analysis. Experimental results at various temperatures indicated that the intrinsic fluorescence of protein was quenched through a static quenching mechanism. The negative value of enthalpy change and positive value of entropy change indicated that both hydrogen bonding and hydrophobic forces played a major role in the binding of Zn(II) complex to HSA. FT-IR, three-dimensional fluorescence, and UV-Vis absorption results showed that the secondary structure of HSA changed after Zn(II) complex bound to protein. The binding distance was calculated to be 4.96 nm, according to fluorescence resonance energy transfer. Molecular docking results confirmed the spectroscopic results and showed that above complex is embedded into subdomain IIA of protein. All these experimental and computational results clarified that Zn(II) complex could bind with HSA effectively, which could be a useful guideline for efficient Schiff-base drug design.

  11. Optimal methodologies for terahertz time-domain spectroscopic analysis of traditional pigments in powder form

    Science.gov (United States)

    Ha, Taewoo; Lee, Howon; Sim, Kyung Ik; Kim, Jonghyeon; Jo, Young Chan; Kim, Jae Hoon; Baek, Na Yeon; Kang, Dai-ill; Lee, Han Hyoung

    2017-05-01

    We have established optimal methods for terahertz time-domain spectroscopic analysis of highly absorbing pigments in powder form based on our investigation of representative traditional Chinese pigments, such as azurite [blue-based color pigment], Chinese vermilion [red-based color pigment], and arsenic yellow [yellow-based color pigment]. To accurately extract the optical constants in the terahertz region of 0.1 - 3 THz, we carried out transmission measurements in such a way that intense absorption peaks did not completely suppress the transmission level. This required preparation of pellet samples with optimized thicknesses and material densities. In some cases, mixing the pigments with polyethylene powder was required to minimize absorption due to certain peak features. The resulting distortion-free terahertz spectra of the investigated set of pigment species exhibited well-defined unique spectral fingerprints. Our study will be useful to future efforts to establish non-destructive analysis methods of traditional pigments, to construct their spectral databases, and to apply these tools to restoration of cultural heritage materials.

  12. Preparation and spectroscopic analysis of zinc oxide nanorod thin films of different thicknesses

    Directory of Open Access Journals (Sweden)

    Mia Nasrul Haque

    2017-10-01

    Full Text Available Zinc oxide thin films with different thicknesses were prepared on microscopic glass slides by sol-gel spin coating method, then hydrothermal process was applied to produce zinc oxide nanorod arrays. The nanorod thin films were characterized by various spectroscopic methods of analysis. From the images of field emission scanning electron microscope (FESEM, it was observed that for the film thickness up to 200 nm the formed nanorods with wurtzite hexagonal structure were uniformly distributed over the entire surface substrate. From X-ray diffraction analysis it was revealed that the thin films had good polycrystalline nature with highly preferred c-axis orientation along (0 0 2 plane. The optical characterization done by UV-Vis spectrometer showed that all the films had high transparency of 83 % to 96 % in the visible region and sharp cut off at ultraviolet region of electromagnetic spectrum. The band gap of the films decreased as their thickness increased. Energy dispersive X-ray spectroscopy (EDS showed the presence of zinc and oxygen elements in the films and Fourier transform infrared spectroscopy (FT-IR revealed the chemical composition of ZnO in the film.

  13. Experimental and theoretical DFT studies of structure, spectroscopic and fluorescence properties of a new imine oxime derivative

    Science.gov (United States)

    Kaya, Yunus; Yilmaz, Veysel T.; Arslan, Taner; Buyukgungor, Orhan

    2012-09-01

    A new imine oxime, (1E,2E)-phenyl-[(1-phenylethyl)imino]-ethanal oxime (I), is synthesized and characterized. The title compound crystallizes in the monoclinic space group P21/c with a = 12.3416(7), b = 9.5990(6), c = 11.9750(7), β = 92.417(4) and Z = 4. Crystallographic, vibrational (IR), and NMR (1H and 13C chemical shifts) data are compared with the results of density functional theory (DFT) method at the B3LYP/6-311++G(d,p) level. The structure of I is stabilized by intermolecular Osbnd H⋯N hydrogen bonds. The theoretical calculations show that the compound exhibits a number of isomers, and the molecular geometry of the most stable optimized isomer (s-trans-E,E) can well reproduce the X-ray structure. The calculated vibrational bands and NMR chemical shifts are consistent with the experimental results. The NBO/NPA atomic charges are performed to explore the possible coordination modes of the compound. The electronic (UV-vis) and photoluminescence spectra calculated using the TD-DFT method are correlated to the experimental spectra. The DMSO solutions of I are fluorescent at room temperature. The assignment and analysis of the frontier HOMO and LUMO orbitals indicates that both absorption and emission bands are originated mainly from the π-π* transitions.

  14. A LabVIEW-based electrical bioimpedance spectroscopic data interpreter (LEBISDI) for biological tissue impedance analysis and equivalent circuit modelling

    KAUST Repository

    Bera, Tushar Kanti

    2016-12-05

    Under an alternating electrical signal, biological tissues produce a complex electrical bioimpedance that is a function of tissue composition and applied signal frequencies. By studying the bioimpedance spectra of biological tissues over a wide range of frequencies, we can noninvasively probe the physiological properties of these tissues to detect possible pathological conditions. Electrical impedance spectroscopy (EIS) can provide the spectra that are needed to calculate impedance parameters within a wide range of frequencies. Before impedance parameters can be calculated and tissue information extracted, impedance spectra should be processed and analyzed by a dedicated software program. National Instruments (NI) Inc. offers LabVIEW, a fast, portable, robust, user-friendly platform for designing dataanalyzing software. We developed a LabVIEW-based electrical bioimpedance spectroscopic data interpreter (LEBISDI) to analyze the electrical impedance spectra for tissue characterization in medical, biomedical and biological applications. Here, we test, calibrate and evaluate the performance of LEBISDI on the impedance data obtained from simulation studies as well as the practical EIS experimentations conducted on electronic circuit element combinations and the biological tissue samples. We analyze the Nyquist plots obtained from the EIS measurements and compare the equivalent circuit parameters calculated by LEBISDI with the corresponding original circuit parameters to assess the accuracy of the program developed. Calibration studies show that LEBISDI not only interpreted the simulated and circuitelement data accurately, but also successfully interpreted tissues impedance data and estimated the capacitive and resistive components produced by the compositions biological cells. Finally, LEBISDI efficiently calculated and analyzed variation in bioimpedance parameters of different tissue compositions, health and temperatures. LEBISDI can also be used for human tissue

  15. Spectroscopic Dosimeter Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Analysis of Phase I test data demonstrates that the Photogenics Spectroscopic Dosimeter will detect neutron energies from 0.8 up to 600 MeV. The detector...

  16. Automated Spectroscopic Analysis Using the Particle Swarm Optimization Algorithm: Implementing a Guided Search Algorithm to Autofit

    Science.gov (United States)

    Ervin, Katherine; Shipman, Steven

    2017-06-01

    While rotational spectra can be rapidly collected, their analysis (especially for complex systems) is seldom straightforward, leading to a bottleneck. The AUTOFIT program was designed to serve that need by quickly matching rotational constants to spectra with little user input and supervision. This program can potentially be improved by incorporating an optimization algorithm in the search for a solution. The Particle Swarm Optimization Algorithm (PSO) was chosen for implementation. PSO is part of a family of optimization algorithms called heuristic algorithms, which seek approximate best answers. This is ideal for rotational spectra, where an exact match will not be found without incorporating distortion constants, etc., which would otherwise greatly increase the size of the search space. PSO was tested for robustness against five standard fitness functions and then applied to a custom fitness function created for rotational spectra. This talk will explain the Particle Swarm Optimization algorithm and how it works, describe how Autofit was modified to use PSO, discuss the fitness function developed to work with spectroscopic data, and show our current results. Seifert, N.A., Finneran, I.A., Perez, C., Zaleski, D.P., Neill, J.L., Steber, A.L., Suenram, R.D., Lesarri, A., Shipman, S.T., Pate, B.H., J. Mol. Spec. 312, 13-21 (2015)

  17. Optical spectroscopic analysis for the discrimination of extra-virgin olive-oil (Conference Presentation)

    Science.gov (United States)

    McReynolds, Naomi; Auñón Garcia, Juan M.; Guengerich, Zoe; Smith, Terry K.; Dholakia, Kishan

    2017-02-01

    We present an optical spectroscopic technique, making use of both Raman signals and fluorescence spectroscopy, for the identification of five brands of commercially available extra-virgin olive-oil (EVOO). We demonstrate our technique on both a `bulk-optics' free-space system and a compact device. Using the compact device, which is capable of recording both Raman and fluorescence signals, we achieved an average sensitivity and specificity of 98.4% and 99.6% for discrimination, respectively. Our approach demonstrates that both Raman and fluorescence spectroscopy can be used for portable discrimination of EVOOs which obviates the need to use centralised laboratories and opens up the prospect of in-field testing. This technique may enable detection of EVOO that has undergone counterfeiting or adulteration. One of the main challenges facing Raman spectroscopy for use in quality control of EVOOs is that the oxidation of EVOO, which naturally occurs due to aging, causes shifts in Raman spectra with time, which implies regular retraining would be necessary. We present a potential method of analysis to minimize the effect that aging has on discrimination efficiency; we show that by discarding the first principal component, which contains information on the variations due to oxidation, we can improve discrimination efficiency thus improving the robustness of our technique.

  18. FTIR Spectroscopic and Molecular Analysis during Differentiation of Pluripotent Stem Cells to Pancreatic Cells

    Science.gov (United States)

    Mata-Miranda, Monica Maribel; Sanchez-Monroy, Virginia; Delgado-Macuil, Raul Jacobo; Perez-Ishiwara, David Guillermo

    2016-01-01

    Some of the greatest challenges in stem cells (SCs) biology and regenerative medicine are differentiation control of SCs and ensuring the purity of differentiated cells. In this work, we differentiated mouse pluripotent stem cells (mPSCs) toward pancreatic cells characterizing this differentiation process by molecular and spectroscopic technics. Both mPSCs and Differentiated Pancreatic Cells (DPCs) were subjected to a genetic, phenotypic, and biochemical analysis by real-time quantitative PCR (RT-qPCR), immunocytochemistry, and Fourier Transform Infrared (FTIR) spectroscopy. Cultured mPCSs expressed pluripotent genes and proteins (Nanog and SOX2). DPCs expressed endodermal genes (SOX17 and Pdx1) at day 11, an inductor gene of embryonic pancreas development (Pdx1) at day 17 and pancreas genes and proteins (Insulin and Glucagon) at day 21 of differentiation. Likewise, FTIR spectra of mPSCs and DPCs at different maturation stages (11, 17, and 21 days) were obtained and showed absorption bands related with different types of biomolecules. These FTIR spectra exhibited significant spectral changes agreeing with the differentiation process, particularly in proteins and nucleic acids bands. In conclusion, the obtained DPCs passed through the chronological stages of embryonic pancreas development and FTIR spectra provide a new biophysical parameter based on molecular markers indicating the differentiation process of mPSCs to specialized cells. PMID:27651798

  19. Spectroscopic analysis on the binding interaction of biologically active pyrimidine derivative with bovine serum albumin

    Directory of Open Access Journals (Sweden)

    Vishwas D. Suryawanshi

    2016-02-01

    Full Text Available A biologically active antibacterial reagent, 2–amino-6-hydroxy–4–(4-N, N-dimethylaminophenyl-pyrimidine-5-carbonitrile (AHDMAPPC, was synthesized. It was employed to investigate the binding interaction with the bovine serum albumin (BSA in detail using different spectroscopic methods. It exhibited antibacterial activity against Escherichia coli and Staphylococcus aureus which are common food poisoning bacteria. The experimental results showed that the fluorescence quenching of model carrier protein BSA by AHDMAPPC was due to static quenching. The site binding constants and number of binding sites (n≈1 were determined at three different temperatures based on fluorescence quenching results. The thermodynamic parameters, enthalpy change (ΔH, free energy (ΔG and entropy change (ΔS for the reaction were calculated to be 15.15 kJ/mol, –36.11 kJ/mol and 51.26 J/mol K according to van't Hoff equation, respectively. The results indicated that the reaction was an endothermic and spontaneous process, and hydrophobic interactions played a major role in the binding between drug and BSA. The distance between donor and acceptor is 2.79 nm according to Förster's theory. The alterations of the BSA secondary structure in the presence of AHDMAPPC were confirmed by UV–visible, synchronous fluorescence, circular dichroism (CD and three-dimensional fluorescence spectra. All these results indicated that AHDMAPPC can bind to BSA and be effectively transported and eliminated in the body. It can be a useful guideline for further drug design.

  20. A combined experimental and theoretical approach for structural, spectroscopic, NLO, NBO, thermal and photophysical studies of new fluorescent 5-amino-1-(7-chloroquinolin-4-yl)-1H-1,2,3-triazole-4-carbonitrile using density functional theory

    Science.gov (United States)

    Singh, Harjinder; Singh, Ashima; Khurana, J. M.

    2017-11-01

    We have synthesized a new fluorescent 5-amino-1-(7-chloroquinolin-4-yl)-1H-1,2,3-triazole-4-carbonitrile containing 1,2,3-triazole moiety. The properties such as optimized structural parameters, spectroscopic (FT-IR and NMR), electronic and photophysical properties were investigated experimentally as well as theoretically using density functional theory calculations. The NMR spectrum was recorded in DMSO and the chemical shifts of hydrogen and carbon atoms were studied experimentally as well as theoretically. Electronic properties of molecule such as electrostatic surface potential analysis, charge analysis, the frontier molecular orbital analysis, total density of states, absorption-emission characteristics of molecule were studied. Nonlinear optical properties, reduced density gradient and natural bond orbital analysis were also studied. The first order hyperpolarizability (β0) was calculated and found to be six times higher than urea which makes it a potential NLO material. This new compound showed absorption spectra at 326-386 nm while emission band in range of 375-403 nm in different solvents. The ground state and excited state dipole moments were determined using solvatochromic methods and compared with theoretically calculated values. The interaction of synthesized compound with different solvents was also investigated using Kamlet-Taft and Catalan methods. The chemical reactivity indices and thermodynamic properties were also evaluated.

  1. Evaluation of phytoconstituents of three plants Acorus calamus linn. Artemisia absinthium Linn and Bergenia himalaica boriss by FTIR spectroscopic analysis.

    Science.gov (United States)

    Mohani, Nadeem; Ahmad, Mansoor; Mehjabeen, -; Jahan, Noor

    2014-11-01

    Qualitative and quantitative analysis of plant extracts can be achieved by using different spectroscopic techniques. In current research work we deal with the nature of the absorption and spectra of extract of Acorus calamus, Artemisia absinthium and Bergenia himalaica using FTIR spectroscopic technique. The present study was focused on standardization of crude extracts by utilization of infrared light. The spectra of crude extracts (A. calamus, A. absinthium and B. himalaica) displayed very clear diagnostic peaks of functional groups i.e. O-H alcoholic/acid, C-H alkyl & aromatic ring, carbonyl, and C-O-C groups. The spectra of all the three plants did not show any peak at 2220-2260 cm(-1), which is indicative of the absence of nitrogen containing groups. These results exhibited that these plants does not contain any toxic substances.

  2. Non-Destructive Spectroscopic Techniques and Multivariate Analysis for Assessment of Fat Quality in Pork and Pork Products: A Review.

    Science.gov (United States)

    Kucha, Christopher T; Liu, Li; Ngadi, Michael O

    2018-01-28

    Fat is one of the most important traits determining the quality of pork. The composition of the fat greatly influences the quality of pork and its processed products, and contribute to defining the overall carcass value. However, establishing an efficient method for assessing fat quality parameters such as fatty acid composition, solid fat content, oxidative stability, iodine value, and fat color, remains a challenge that must be addressed. Conventional methods such as visual inspection, mechanical methods, and chemical methods are used off the production line, which often results in an inaccurate representation of the process because the dynamics are lost due to the time required to perform the analysis. Consequently, rapid, and non-destructive alternative methods are needed. In this paper, the traditional fat quality assessment techniques are discussed with emphasis on spectroscopic techniques as an alternative. Potential spectroscopic techniques include infrared spectroscopy, nuclear magnetic resonance and Raman spectroscopy. Hyperspectral imaging as an emerging advanced spectroscopy-based technology is introduced and discussed for the recent development of assessment for fat quality attributes. All techniques are described in terms of their operating principles and the research advances involving their application for pork fat quality parameters. Future trends for the non-destructive spectroscopic techniques are also discussed.

  3. Raman spectroscopic analysis of human tissue engineered oral mucosa constructs (EVPOME) perturbed by physical and biochemical methods

    Science.gov (United States)

    Khmaladze, Alexander; Ganguly, Arindam; Raghavan, Mekhala; Kuo, Shiuhyang; Cole, Jacqueline H.; Marcelo, Cynthia L.; Feinberg, Stephen E.; Izumi, Kenji; Morris, Michael D.

    2012-01-01

    We show the application of near-infrared Raman Spectroscopy to in-vitro monitoring of the viability of tissue constructs (EVPOMEs). During their two week production period EVPOME may encounter thermal, chemical or biochemical stresses that could cause development to cease, rendering the affected constructs useless. We discuss the development of a Raman spectroscopic technique to study EVPOMEs noninvasively, with the ultimate goal of applying it in-vivo. We identify Raman spectroscopic failure indicators for EVPOMEs, which are stressed by temperature, and discuss the implications of varying calcium concentration and pre-treatment of the human keratinocytes with Rapamycin. In particular, Raman spectra show correlation of the peak height ratios of CH2 deformation to phenylalanine ring breathing, providing a Raman metric to distinguish between viable and nonviable constructs. We also show the results of singular value decomposition analysis, demonstrating the applicability of Raman spectroscopic technique to both distinguish between stressed and non-stressed EVPOME constructs, as well as between EVPOMEs and bare AlloDerm® substrates, on which the oral keratinocytes have been cultured. We also discuss complications arising from non-uniform thickness of the AlloDerm® substrate and the cultured constructs, as well as sampling protocols used to detect local stress and other problems that may be encountered in the constructs.

  4. HST/COS Far-ultraviolet Spectroscopic Analysis of U Geminorum Following a Wide Outburst

    Science.gov (United States)

    Godon, Patrick; Shara, Michael M.; Sion, Edward M.; Zurek, David

    2017-12-01

    We used the Cosmic Origins Spectrograph (COS) on the Hubble Space Telescope (HST) to obtain a series of four far-ultraviolet (FUV; 915-2148 Å) spectroscopic observations of the prototypical dwarf nova U Geminorum during its cooling following a two-week outburst. Our FUV spectral analysis of the data indicates that the white dwarf (WD) cools from a temperature of ˜41,500 K, 15 days after the peak of the outburst, to ˜36,250 K, 56 days after the peak of the outburst, assuming a massive WD (log(g) = 8.8) and a distance of 100.4 ± 3.7 pc. These results are self-consistent with a ˜1.1 M ⊙ WD with a 5000 ± 200 km radius. The spectra show absorption lines of H I, He II, C II III IV, N III IV, O VI, S IV, Si II III IV, Al III, Ar III, and Fe II, but no emission features. We find suprasolar abundances of nitrogen, confirming the anomalous high N/C ratio. The FUV light curve reveals a ±5% modulation with the orbital phase, showing dips near phases 0.25 and ˜0.75, where the spectra exhibit an increase in the depth of some absorption lines and in particular strong absorption lines from Si II, Al III, and Ar III. The phase dependence we observe is consistent with material overflowing the disk rim at the hot spot, reaching a maximum elevation near phase 0.75, falling back at smaller radii near phase 0.5 where it bounces off the disk surface, and again rising above the disk near phase ˜0.25. There is a large scatter in the absorption lines’ velocities, especially for the silicon lines, while the carbon lines seem to match more closely the orbital velocity of the WD. This indicates that many absorption lines are affected by—or form in—the overflowing stream material veiling the WD, making the analysis of the WD spectra more difficult. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by AURA, Inc., under NASA contract NAS 5-26555.

  5. DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole

    DEFF Research Database (Denmark)

    Radula-Janik, Klaudia; Kupka, Teobald; Ejsmont, Krzysztof

    2016-01-01

    The first report on crystal and molecular structure of 3,6-diiodo-9-ethyl-9H-carbazole is presented. Experimental room-temperature X-ray and 13C chemical shift studies were supported by advanced theoretical calculations using density functional theory (DFT). The 13C nuclear magnetic shieldings were...

  6. Analysis of the interaction between experimental and applied behavior analysis.

    Science.gov (United States)

    Virues-Ortega, Javier; Hurtado-Parrado, Camilo; Cox, Alison D; Pear, Joseph J

    2014-01-01

    To study the influences between basic and applied research in behavior analysis, we analyzed the coauthorship interactions of authors who published in JABA and JEAB from 1980 to 2010. We paid particular attention to authors who published in both JABA and JEAB (dual authors) as potential agents of cross-field interactions. We present a comprehensive analysis of dual authors' coauthorship interactions using social networks methodology and key word analysis. The number of dual authors more than doubled (26 to 67) and their productivity tripled (7% to 26% of JABA and JEAB articles) between 1980 and 2010. Dual authors stood out in terms of number of collaborators, number of publications, and ability to interact with multiple groups within the field. The steady increase in JEAB and JABA interactions through coauthors and the increasing range of topics covered by dual authors provide a basis for optimism regarding the progressive integration of basic and applied behavior analysis. © Society for the Experimental Analysis of Behavior.

  7. Investigating Functional Extension of Optical Coherence Tomography for Spectroscopic Analysis of Blood Oxygen Saturation

    Science.gov (United States)

    Chen, Siyu

    Over the past two decades, optical coherence tomography (OCT) has been successfully applied to various fields of biomedical researching and clinical studies, including cardiology, urology, dermatology, dentistry, oncology, and most successfully, ophthalmology. This dissertation seeks to extend the current OCT practice, which is still largely morphology-based, into a new dimension, functional analysis of metabolic activities in vivo. More specifically, the investigation is focused on retrieving blood oxygen saturation (sO2) using intrinsic hemoglobin optical absorption contrast. Most mammalian cells rely on aerobic respiration to support cellular function, which means they consume oxygen to create adenosine triphosphate (ATP). Metabolic rate of oxygen (MRO2), a key hemodynamic parameter, characterizes how much oxygen is consumed during a given period of time, reflecting the metabolic activity of the target tissue. For example, retinal neurons are highly active and almost entirely rely on the moment-to-moment oxygen supply from retinal circulations. Thus, variation in MRO2 reveals the instantaneous activity of these neurons, shedding light on the physiological and pathophysiological change of cellular functions. Eventually, measuring MRO2 can potentially provide a biomarker for early-stage disease diagnosis, and serve as one benchmark for evaluating effectiveness of medical intervention during disease management. Essential in calculating MRO2, blood sO2 measurements using spectroscopic OCT analysis has been attempted as early as 2003. OCT is intrinsically sensitive to the blood optical absorption spectrum due to its wide-band illumination and detection scheme relying on back-scattered photon. However, accurate retrieval of blood sO2 using conventional near infrared (NIR) OCT systems in vivo has remained challenging. It was not until the development of OCT systems using visible light illumination (vis-OCT) when accurate measurement of blood sO2 was reported in live

  8. Mid-infrared spectroscopic analysis of saccharides in aqueous solutions with sodium chloride.

    Science.gov (United States)

    Kanou, Mikihito; Kameoka, Takaharu; Suehara, Ken-Ichiro; Hashimoto, Atsushi

    2017-04-01

    The infrared spectral characteristics of three different types of disaccharides (trehalose, maltose, and sucrose) and four different types of monosaccharides (glucose, mannose, galactose, and fructose) in aqueous solutions with sodium chloride (NaCl) were determined. The infrared spectra were obtained using the FT-IR/ATR method and the absorption intensities respected the interaction between the saccharide and water with NaCl were determined. This study also focused on not only the glycosidic linkage position and the constituent monosaccharides, but also the concentration of the saccharides and NaCl and found that they have a significant influence on the infrared spectroscopic characterization of the disaccharides in an aqueous solution with NaCl. The absorption intensities representing the interaction between a saccharide and water with NaCl were spectroscopically determined. Additionally, the applications of MIR spectroscopy to obtain information about saccharide-NaCl interactions in foods and biosystems were suggested.

  9. Decoupling diffusion from the bimolecular photoinduced electron transfer reaction: a combined ultrafast spectroscopic and kinetic analysis.

    Science.gov (United States)

    Mukherjee, Puspal; Sen, Pratik

    2017-05-10

    We have studied the bimolecular photoinduced electron transfer (PET) reaction between benzophenone (Bp) and DABCO using femtosecond broadband transient absorption spectroscopy in different compositions of acetonitrile/1-butanol binary solvent mixtures. With the increase in the 1-butanol percentage in the mixture, we have observed an increase in the onset delay time of Bp˙(-), which is the product of the reaction. As 1-butanol is more viscous than acetonitrile, we related the onset time to the change in medium viscosity. Moreover, we undertook a complete kinetic analysis of the bimolecular PET reaction under different conditions to show that from transient absorption spectroscopy, we can get the exact rate of electron transfer. This kind of kinetic analysis along with the experimental data is the first of its kind to prove that transient absorption spectroscopy is probably the most useful tool in studying the PET reaction.

  10. Dealing with inaccuracies in the analysis on solvent-induced swelling of transparent thin films using in situ spectroscopic ellipsometry in the visible wavelength range

    NARCIS (Netherlands)

    Tempelman, Kristianne; Kappert, Emiel; Raaijmaker, Michiel J.T.; Wormeester, Herbert; Benes, Nieck Edwin

    2016-01-01

    The accuracy of spectroscopic ellipsometry studies of transparent polymer films in the visible wavelength range is greatly reduced in the presence of a liquid ambient. The relatively high refractive index of a liquid ambient strongly amplifies the effects of experimental non-idealities, such as

  11. A combined experimental and theoretical (DFT and AIM) studies on synthesis, molecular structure, spectroscopic properties and multiple interactions analysis in a novel ethyl-4-[2-(thiocarbamoyl)hydrazinylidene]-3,5-dimethyl-1H-pyrrole-2-carboxylate and its dimer.

    Science.gov (United States)

    Singh, R N; Kumar, Amit; Tiwari, R K; Rawat, Poonam

    2013-08-01

    In the present work, ethyl-4-[2-(thiocarbamoyl)hydrazinylidene]-3,5-dimethyl-1H-pyrrole-2-carboxylate (3) has been synthesized and characterized by (1)H NMR, UV-Vis, FT-IR and Mass spectroscopy. The formation of the compound and its properties have also been evaluated by quantum chemical calculations using DFT, B3LYP functional and 6-31G(d,p) as basis set. The calculated thermodynamic parameters show that the formation of 3 is an exothermic and spontaneous reaction at room temperature. (1)H NMR chemical shifts are calculated using gauge including atomic orbitals (GIAO) approach in DMSO-d6 as solvent. Time dependent density functional theory (TD-DFT) is used to calculate the energy (E), oscillator strength (f) and wavelength absorption maxima (λ(max)) of various electronic transitions and their nature within the molecule. NBO analysis is carried out to investigate the charge transfer or charge delocalization in various intra- and intermolecular interactions of molecular system. The vibrational analysis indicates the formation of dimer in the solid state by intermolecular heteronuclear hydrogen bonding (NH···O). Topological parameters at bond critical points (BCP) are calculated to analyze the strength and nature of various types of intra and intermolecular interactions in dimer by Bader's 'Atoms in molecules' AIM theory in detail. The binding energy of intermolecular multiple interactions is calculated to be 15.54 kcal/mol, using AIM calculation. The local reactivity descriptors such as Fukui functions (f(k)(+),f(k)(-)), local softnesses (s(k)(+),s(k)(-)) and electrophilicity indices (ω(k)(+),ω(k)(-)) analyses are performed to determine the reactive sites within molecule. Copyright © 2013 Elsevier B.V. All rights reserved.

  12. Can spectroscopic analysis improve our understanding of biogeochemical processes in agricultural streams?

    Science.gov (United States)

    Bieroza, Magdalena; Heathwaite, Ann Louise

    2015-04-01

    In agricultural catchments diffuse fluxes of nutrients, mainly nitrogen (N) and phosphorus (P) from arable land and livestock are responsible for pollution of receiving waters and their eutrophication. Organic matter (OM) can play an important role in mediating a range of biogeochemical processes controlling diffuse pollution in streams and at their interface with surrounding land in the riparian and hyporheic zones. Thus, a holistic and simultaneous monitoring of N, P and OM fractions can help to improve our understanding of biogeochemical functioning of agricultural streams. In this study we build on intensive in situ monitoring of diffuse pollution in a small agricultural groundwater-fed stream in NW England carried out since 2009. The in situ monitoring unit captures high-frequency (15 minutes to hourly) responses of water quality parameters including total phosphorus, total reactive phosphorus and nitrate-nitrogen to changing flow conditions. For two consecutive hydrological years we have carried out additional spectroscopic water analyses to characterise organic matter components and their interactions with nutrient fractions. Automated and grab water samples have been analysed using ultraviolet-visible (UV-Vis) absorbance and excitation-emission (EEM) fluorescence spectroscopy. In addition, a tryptophan sensor was trialled to capture in situ fluorescence dynamics. Our paper evaluates patterns in nutrient and OM responses to baseflow and storm flow conditions and provides an assessment of storage-related changes of automated samples and temperature and turbidity effects on in situ tryptophan measurements. The paper shows the value of spectroscopic measurements to understand biogeochemical and hydrological nutrient dynamics and quantifies analytical uncertainty associated with both laboratory-based and in situ spectroscopic measurements.

  13. Theory of stellar atmospheres an introduction to astrophysical non-equilibrium quantitative spectroscopic analysis

    CERN Document Server

    Hubeny, Ivan

    2015-01-01

    This book provides an in-depth and self-contained treatment of the latest advances achieved in quantitative spectroscopic analyses of the observable outer layers of stars and similar objects. Written by two leading researchers in the field, it presents a comprehensive account of both the physical foundations and numerical methods of such analyses. The book is ideal for astronomers who want to acquire deeper insight into the physical foundations of the theory of stellar atmospheres, or who want to learn about modern computational techniques for treating radiative transfer in non-equilibrium situations. It can also serve as a rigorous yet accessible introduction to the discipline for graduate students.

  14. Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

    Science.gov (United States)

    Menon, Vidya V.; Foto, Egemen; Mary, Y. Sheena; Karatas, Esin; Panicker, C. Yohannan; Yalcin, Gözde; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.; Yildiz, Ilkay

    2017-02-01

    FT-IR and FT-Raman spectra of 5-nitro-2-phenoxymethylbenzimidazole were recorded and analyzed theoretically and experimentally. The splitting of Nsbnd H stretching mode in the IR spectrum with a red shift from the calculated value indicates the weakening of the NH bond. The theoretical calculations give the phenyl ring breathing modes at 999 cm-1 for mono substituted benzene ring and at 1040 cm-1 for tri-substituted benzene ring. The theoretical NMR chemical shifts are in agreement with the experimental chemical shifts. The most reactive sites for electrophilic and nucleophilic attack are predicted from the MEP analysis. HOMO of π nature is delocalized over the entire molecule whereas the LUMO is located over the complete molecule except mono-substituted phenyl ring and oxygen atom. Reactive sites of the title molecule have been located with the help of ALIE surfaces and Fukui functions. In order to determine locations prone to autoxidation and locations interesting for starting of degradation, bond dissociation energies have been calculated for all single acyclic bonds. For the determination of atoms with pronounced interactions with water we have calculated radial distribution functions obtained after molecular dynamics simulations. The calculated first hyperpolarizability of the title compound is 58.03 times that of standard nonlinear optical material urea. The substrate binding site interactions of the title compound with Topo II enzyme is reported by using molecular docking study. Biological activity studies show that the title compound can be leaded for developing new anticancer agents.

  15. Raman spectroscopic analysis of archaeological specimens from the wreck of HMS Swift, 1770.

    Science.gov (United States)

    Edwards, Howell G M; Elkin, Dolores; Maier, Marta S

    2016-12-13

    Specimens from underwater archaeological excavations have rarely been analysed by Raman spectroscopy probably due to the problems associated with the presence of water and the use of alternative techniques. The discovery of the remains of the Royal Navy warship HMS Swift off the coast of Patagonia, South America, which was wrecked in 1770 while undertaking a survey from its base in the Falkland/Malvinas Islands, has afforded the opportunity for a first-pass Raman spectroscopic study of the contents of several glass jars from a wooden chest, some of which had suffered deterioration of their contents owing to leakage through their stoppers. From the Raman spectroscopic data, it was possible to identify organic compounds such as anthraquinone and copal resin, which were empirically used as materia medica in the eighteenth century to treat shipboard diseases; it seems very likely, therefore, that the wooden chest belonged to the barber-surgeon on the ship. Spectra were obtained from the wet and desiccated samples, but several samples from containers that had leaked were found to contain only minerals, such as aragonite and sediment.This article is part of the themed issue 'Raman spectroscopy in art and archaeology'. © 2016 The Author(s).

  16. Raman spectroscopic analysis of archaeological specimens from the wreck of HMS Swift, 1770

    Science.gov (United States)

    Edwards, Howell G. M.; Elkin, Dolores; Maier, Marta S.

    2016-12-01

    Specimens from underwater archaeological excavations have rarely been analysed by Raman spectroscopy probably due to the problems associated with the presence of water and the use of alternative techniques. The discovery of the remains of the Royal Navy warship HMS Swift off the coast of Patagonia, South America, which was wrecked in 1770 while undertaking a survey from its base in the Falkland/Malvinas Islands, has afforded the opportunity for a first-pass Raman spectroscopic study of the contents of several glass jars from a wooden chest, some of which had suffered deterioration of their contents owing to leakage through their stoppers. From the Raman spectroscopic data, it was possible to identify organic compounds such as anthraquinone and copal resin, which were empirically used as materia medica in the eighteenth century to treat shipboard diseases; it seems very likely, therefore, that the wooden chest belonged to the barber-surgeon on the ship. Spectra were obtained from the wet and desiccated samples, but several samples from containers that had leaked were found to contain only minerals, such as aragonite and sediment. This article is part of the themed issue "Raman spectroscopy in art and archaeology".

  17. Detailed spectroscopic analysis of SN 1987A: The distance to the LMC using the SEAM method

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell, Robert C.; Baron, E.; Branch, David; Hauschildt, Peter H.; Nugent, Peter E.; Lundqvist, Peter; Blinnikov, Sergei; Pun, Chun S.J.

    2002-05-21

    Supernova 1987A remains the most well-studied supernova to date. Observations produced excellent broad-band photometric and spectroscopic coverage over a wide wavelength range at all epochs. We model the observed spectra from Day 1 to Day 81 using a hydrodynamical model. We show that good agreement can be obtained at times up to about 60 days, if we allow for extended nickel mixing. Later than about 60 days the observed Balmer lines become stronger than our models can reproduce. We show that this is likely due to a more complicated distribution of gamma-rays than we allow for in our spherically symmetric calculations. We present synthetic light curves in UBVRIJHK and a synthetic bolometric light curve. Using this broad baseline of detailed spectroscopic models we find a distance modulus mu = 18.5 +/- 0.2 using the SEAM method of determining distances to supernovae. We find that the explosion time agrees with that of the neutrino burst and is constrained at 68 percent confidence to within +/- 0.9 days. We argue that the weak Balmer lines of our detailed model calculations casts doubt on the accuracy of the purely photometric EPM method. We also suggest that Type IIP supernovae will be most useful as distance indicators at early times due to a variety of effects.

  18. Structural and spectroscopic investigation on antioxidant dipeptide, L-Methionyl-L-Serine: A combined experimental and DFT study

    Science.gov (United States)

    Kecel-Gunduz, Serda; Bicak, Bilge; Celik, Sefa; Akyuz, Sevim; Ozel, Aysen E.

    2017-06-01

    The focus of this study is to determine the conformational, structural and vibrational properties of Methionyl-Serine dipeptide (L-Methionyl-L-Serine, Met-Ser), a biological active molecule. To investigate their energetically preferred conformations, molecular mechanics methods were utilized to determine the optimal conformations of the 3402 different dihedral angle values of the backbone and side chains. It was found that the extended (e) backbone shape in the LB conformational range was the most stable L-Methionyl-L-Serine dipeptide conformation, with 3.12 kcal/mol of energy. Density Functional Theory (DFT) was used to determine the optimized geometry, the vibrational wavenumbers and modes of the title dipeptide values, with 6-31G (d,p) and 6-311++G (d,p) basis sets. The potential energy distribution data was used to carry out the assignment of the bands. In addition, the vibrational spectra of the most stable conformer and its dimer form were determined and the obtained results were compared with the experimental IR and Raman spectra in the solid phase. To determine the presence of intramolecular charge transfer, molecular dipole moment, polarizability and hyperpolarizability, the Natural Bond Orbital (NBO), HOMO-LUMO calculations, the linear polarizability (α) and the first order hyperpolarizability (β0) value analyses of the investigated molecule were carried out using the DFT with the B3LYP/6-31++G(d,p) basis set. This study aims to determine a relatively stable conformation of antioxidant dipeptide and to investigate the molecular geometry, molecular vibrations and hydrogen bonding interactions between monomeric and dimeric forms of Methiony-Serine dipeptide.

  19. Chemical and spectroscopic characterization of a vegetable oil used as dielectric coolant in distribution transformers

    OpenAIRE

    Gomez,Neffer A.; Abonia,Rodrigo; Cadavid, Hector; Vargas,Ines H.

    2011-01-01

    In this work, a complete UV-Vis, IR and (¹H, 13C and DEPT) NMR spectroscopic analysis was performed for a FR3® vegetable oil sample used as dielectric coolant in an experimental distribution transformer. The same spectroscopic analysis was performed for three used FR3® oil samples (i.e., 4 months in use, 8 months in use and 7 years in use), removed from several operating distribution transformers. Comparison of the data indicated that no significant spectroscopic changes, and hence, no struct...

  20. SPECTROSCOPIC ANALYSIS OF FIVE PHYLOGENETICALLY DISTANT FUNGI (DIVISION: ASCOMYCETE FROM VELLAR ESTUARY, SOUTHEAST COAST OF INDIA – A PILOT STUDY

    Directory of Open Access Journals (Sweden)

    Jayachandran Subburaj

    2013-04-01

    Full Text Available Fungal taxonomy is dynamically driven towards controversial discipline that consequently requires changes in nomenclature. Scarcity of microbiological expertise particularly for marine fungi is another major setback for these taxonomical differences. Here, five different species pharmacologically important marine fungi under Division Ascomycete were studied for their spectral variation. This work verified the practical applicability of FT-IR microspectroscopy technique for early and rapid identification of these species based on the spectral data showed striking difference with their major biomolecules such as lipids, proteins and nucleic acids produced by them. Spectra of all the species showed striking differences while individual peaks of each spectrum are parallel to each other in their respective spectral regions. Aspergillus oryzae have intense peaks in the lipid and nucleic acid spectral region and moderate bands in the amide spectrum. Phoma herbarum and Trichoderma piluliferum showed intense peaks in the protein spectral region but moderate peaks in the lipid and nucleic acid regions. Hypocrea lixii and Meyerozyma guilliermandii have less intense peaks in all the five spectral regions. This unique spectral representation is concordant with the cluster analysis dendrogram by minimum variance statistical method where low spectroscopic distance was found between H. lixii and M. guilliermondii whereas a higher spectroscopic distance was found between P. herbarum and T. piluliferum. FTIR spectroscopy delivers a combined advantage for efficient fungal classification as well as simultaneous visualization of chemical composition of samples as evident from this study.

  1. A novel spectroscopic analysis to detect photochemical reaction of the bronchodilator - Doxofylline and its estimation in pharmaceutical formulation

    Science.gov (United States)

    Sasi Rekha, P.; Gunasekaran, S.

    2018-02-01

    Photostability studies of drugs and drug products are an integral part of the product development process in the pharmaceutical industry. These studies are carried out to ensure quality, efficacy and safety of the formulated products during manufacture, storage and use. In this investigation, a novel spectroscopic approach has been adopted by employing the FTIR-ATR and UV/Visible techniques to detect the photochemical reactions of the drug Doxofylline, chemically designated as 7-(1, 3 dioxolane-2-yl methyl) theophylline, in its raw (pure) form. Significant changes were observed in terms of optical density of the absorption bands and a satisfactory analysis has been performed using ANOVA Statistics. It highlights the role of the photochemistry of drugs with respect to its spectral profiles and also explains photo physical processes. In addition; the drug compatibility study was also undertaken by using FTIR-ATR technique which indicated that there were no interactions occurring between the raw sample of the drug and the excipients used in the preparation of the pharmaceutical formulation. With this, UV-visible spectroscopic method was validated for the quantitative estimation of Doxofylline in pharmaceutical dosage forms and was performed with λmax at 274 nm. Calibration curves were linear between the concentration range 10-50 μg/ml. The various parameters such as linearity, precision, accuracy, recovery and specificity were studied according to ICH guidelines (Ahmed et al., 2016; Jain et al., 2011; ICH, 1996).

  2. Hybrid Experimental-Numerical Stress Analysis.

    Science.gov (United States)

    1983-04-01

    A. 1. and Riley# W. F., Introduction to Pho hanics, Pren- tics -Hall, Englewood Cliffs# 1965P pp. 185-186. 8. Rao, G. V., "Experimental-numerical...Naw1 o a. CA *924 Loe Amnl*&. Ca 10024 Profesor T. V. Cosng Or. IF. Sm#Amv Or. M. P. gtesProfeesr Ulert pried University of Agree on"ser si pmlo

  3. Structural study, spectroscopic analysis and dielectric proprieties of new hybrid organic-inorganic compound

    Science.gov (United States)

    Chihaoui, Nejla; Hamdi, Besma; Zouari, Ridha

    2017-11-01

    The present research work presented the growth, the crystal structure and the spectroscopic study of a new organic inorganic hybrid compound [C12H12N]2ZnCl4. In fact, the single crystals of bis (4-benzylpyridinium) tetrachlorozincate (II), [4-BP]2ZnCl4 were obtained by slow evaporation of an aqueous solution at room temperature and crystallized in the centrosymmetric space group -P2yn of Monoclinic system. The infrared (FT-IR), Raman and RMN spectra of the title compound were recorded at room temperature and then analyzed. The thermal study and the evolution of the complex permittivity of the single crystal sample have been reported to explain the availability of the phase transition at 368 K.

  4. Morphological and spectroscopic analysis of cellulose nanocrystals extracted from oil palm empty fruit bunch fiber

    Energy Technology Data Exchange (ETDEWEB)

    Dasan, Y. K., E-mail: aamir.bhat@petronas.com.my; Bhat, A. H., E-mail: aamir.bhat@petronas.com.my [Department of Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, 31750, Bandar Seri Iskandar, Perak (Malaysia); Faiz, A., E-mail: faizahmad@petronas.com.my [Department of Mechanical Engineering, Universiti Teknologi PETRONAS, 31750, Bandar Seri Iskandar, Perak (Malaysia)

    2015-07-22

    This work evaluates the use of oil palm empty fruit bunch (OPEFB) fiber as a source of cellulose to obtain nanocrystalline cellulose (CNC) by acid hydrolysis reaction. The raw OPEFB fibers were pretreated with aqueous Sodium hydroxide at 80°C followed by bleaching treatment and further hydrolyzed with Sulphuric acid at 45°C with limited range of hydrolysis time and acid concentration. The resulting CNC’s were characterized for spectroscopic, crystallographic and morphological properties using Fourier Transform Infrared Spectroscopy (FTIR), X-ray Diffractometer (XRD), Transmission Electron Microscope (TEM) and Atomic Force Microscopy (AFM). Finding of this study shows that the properties of CNC’s are strongly dependent on the hydrolysis time and acid concentration.

  5. Simple preparation of new N-aryl-N-(3-indolmethyl acetamides and their spectroscopic analysis

    Directory of Open Access Journals (Sweden)

    José A. Henao

    2009-12-01

    Full Text Available To prepare new indolic molecules and characterize them by spectroscopic methods. Materials and methods: All reagentswere purchased from Aldrich, commercial grade. The purity of the products and the composition of the reaction mixtures were monitoredby thin layer chromatography over Silufol UV254 0.25 mm-thick chromatoplates. Product isolation and purification were performed bycolumn chromatography (SiO2, using ethyl acetate-petroleum ether mixtures as eluents. Results. The synthesis of new N-aryl-N-(3-indolmethyl acetamides based on first step iminization reaction of indol-3-carbaldehyde is accomplished. The structures of the C-3substituted indoles were confirmed by 1H-NMR and 13C-NMR studies supported by inverse-detected 2D NMR experiments and alsothrough monocrystal X-ray diffraction. Conclusions. An efficient, economic, and fast synthetic route was designed to the construction ofthe N-aryl-N-(3-indolmethyl acetamides, structural analogues of some alkaloids.

  6. ALGORITHM OF PRIMARY STATISTICAL ANALYSIS OF ARRAYS OF EXPERIMENTAL DATA

    Directory of Open Access Journals (Sweden)

    LAUKHIN D. V.

    2017-02-01

    Full Text Available Annotation. Purpose. Construction of an algorithm for preliminary (primary estimation of arrays of experimental data for further obtaining a mathematical model of the process under study. Methodology. The use of the main regularities of the theory of processing arrays of experimental values in the initial analysis of data. Originality. An algorithm for performing a primary statistical analysis of the arrays of experimental data is given. Practical value. Development of methods for revealing statistically unreliable values in arrays of experimental data for the purpose of their subsequent detailed analysis and construction of a mathematical model of the studied processes.

  7. Fundamentals of statistical experimental design and analysis

    CERN Document Server

    Easterling, Robert G

    2015-01-01

    Professionals in all areas - business; government; the physical, life, and social sciences; engineering; medicine, etc. - benefit from using statistical experimental design to better understand their worlds and then use that understanding to improve the products, processes, and programs they are responsible for. This book aims to provide the practitioners of tomorrow with a memorable, easy to read, engaging guide to statistics and experimental design. This book uses examples, drawn from a variety of established texts, and embeds them in a business or scientific context, seasoned with a dash of humor, to emphasize the issues and ideas that led to the experiment and the what-do-we-do-next? steps after the experiment. Graphical data displays are emphasized as means of discovery and communication and formulas are minimized, with a focus on interpreting the results that software produce. The role of subject-matter knowledge, and passion, is also illustrated. The examples do not require specialized knowledge, and t...

  8. Experimental design matters for statistical analysis

    DEFF Research Database (Denmark)

    Jensen, Signe Marie; Schaarschmidt, Frank; Onofri, Andrea

    2018-01-01

    , the experimental design is often more or less neglected when analyzing data. Two data examples were analyzed using different modelling strategies: Firstly, in a randomized complete block design, mean heights of maize treated with a herbicide and one of several adjuvants were compared. Secondly, translocation......BACKGROUND: Nowadays, the evaluation of effects of pesticides often relies on experimental designs that involve multiple concentrations of the pesticide of interest or multiple pesticides at specific comparable concentrations and, possibly, secondary factors of interest. Unfortunately...... of an insecticide applied to maize as a seed treatment was evaluated using incomplete data from an unbalanced design with several layers of hierarchical sampling. Extensive simulations were carried out to further substantiate the effects of different modelling strategies. RESULTS: It was shown that results from sub...

  9. Interaction of collagen with chlorosulphonated paraffin tanning agents: Fourier transform infrared spectroscopic analysis and molecular dynamics simulations.

    Science.gov (United States)

    Monti, Susanna; Bramanti, Emilia; Della Porta, Valentina; Onor, Massimo; D'Ulivo, Alessandro; Barone, Vincenzo

    2013-09-21

    The binding of chlorosulphonated paraffins to collagen triple helices is studied by means of classical molecular dynamics simulations and experimental spectroscopic techniques in order to disclose the principal characteristics of their interaction during the leather fattening process. Indeed, collagen is the main target to develop new leather modifying agents with specific characteristics, and an accurate design of the collagen binders, supported by predictive computational strategies, could be a successful tool to obtain new effective eco-compatible compounds able to impart to the leather the required functionalities and distinctive mechanical properties. Possible effects caused by the tanning agents on the collagen matrix have been identified from both experimental and theoretical points of view. Computational data in agreement with experiment have revealed that chlorosulphonated paraffins can interact favorably with the collagen residues having amine groups in their side chains (Arg, Lys, Asn and Gln) and reduce the tendency of the solvated collagen matrix to swell. However, the interference of chlorosulphonated paraffins with the unfolding process, which is operated mainly by the action of water, can be due both to covalent cross-linking of the collagen chains and intermolecular hydrogen bonding interactions involving also the hydroxyl groups of Hyp, Ser and Thr residues.

  10. Precise spectroscopic analysis of solar-type stars with moderate and fast rotation

    Science.gov (United States)

    Tsantaki, Maria

    In the present work the performance and applicability of the thin mercury film electrode (TMFE) in the dynamic speciation of trace metals was investigated. Two different electroanalytical stripping techniques were used: the classical anodic stripping voltammetry (ASV) and a recent developed technique, scanning stripping chronopotentiometry (SSCP). The ion-exchange and the mass transport features of novel mixed coatings of two sulfonated cation-exchange polymers with dissimilar characteristics, Nafion (NA) and poly(sodium 4-styrenesulfonate) (PSS) were evaluated, prior to its application in the field of trace metal analysis. Suitable NA-PSS polymer coatings could be used in the modification of TMFE, presenting a high sensitivity, reproducibility, mechanical stability and adequate antifouling properties in the ASV determination of trace metal cations in complex media. Also the features of the PSS polyelectrolyte layers for ion-exchange voltammetry (IEV) were evaluated. The goal was to search for the best conditions to obtain stable PSS coated electrodes, which could present high negative charge densities in order to enhance the electrostatic accumulation of cations within the film, thus enlarging the ASV signal. The applicability and performance of the TMFE in the trace metal speciation studies, by SSCP, were for the first time exploited. The optimized TMFE presented a high sensitivity and resolution, being an excellent complement to the conventional mercury electrodes and could be use for 1-day term with no significant variation in the SCP analytical signal and no apparent degradation. The calculated SSCP curves were in excellent agreement with experimental data at the TMFE and the stability constant (K), calculated from the shift in the SSCP half-wave potential, of two labile metal-complex systems were in good agreement with the ones obtained using the conventional Hanging mercury drop electrode (HMDE) and those predicted by theory. Additionally, the experimental

  11. Atomic Force Microscopy and Spectroscopic Ellipsometry combined analysis of Small Ubiquitin-like Modifier adsorption on functional monolayers

    Science.gov (United States)

    Solano, Ilaria; Parisse, Pietro; Gramazio, Federico; Ianeselli, Luca; Medagli, Barbara; Cavalleri, Ornella; Casalis, Loredana; Canepa, Maurizio

    2017-11-01

    The comprehension of mechanisms of interaction between functional layers and proteins is relevant for the development of sensitive and precise biosensors. Here we report our study which combines Atomic Force Microscopy and Spectroscopic Ellipsometry to investigate the His-Ni-NTA mediated interaction between 6His-tagged Small Ubiquitin-like Modifier (SUMO) protein with self assembled monolayers of NTA terminated alkanethiols. The use of AFM-based nanolithograhic tools and the analysis of ellipsometric spectra in situ and ex situ provided us a solid method to disentangle the effects of Ni(II)-mediated interaction between the NTA layer and the 6His-tagged SUMO and to accurately determine in physiological condition the thickness value of the SUMO layer. This investigation is a first step towards the study of layered systems of greater complexity of which the NTA/6His-tagged SUMO is a prototypical example.

  12. Two MIS Analysis Methods: An Experimental Comparison.

    Science.gov (United States)

    Wang, Shouhong

    1996-01-01

    In China, 24 undergraduate business students applied data flow diagrams (DFD) to a mini-case, and 20 used object-oriented analysis (OOA). DFD seemed easier to learn, but after training, those using the OOA method for systems analysis made fewer errors. (SK)

  13. Human Factors Experimental Design and Analysis Reference

    Science.gov (United States)

    2007-07-01

    8.75 83.36 8 =where, tObserved YPD = 53.75 YSD = 62.00 3.6.5. Within-Subjects t-Test (Cont’d) (Click in this red rectangle to see SAS calculations...expands computer experience into 3 levels, High, Medium , and Low, as compared to the original example that used only 2 levels of computer experience...High and Low. In this example, each of the 80 subjects who used the experimental text editor rated their computer experience as high, medium , or

  14. pH-responsive and photostable group IV metal oxide functionalized porous silicon platforms and novel applications of spectroscopic imaging methods for functional and hybrid materials analysis

    Science.gov (United States)

    Destino, Joel F.

    This dissertation covers two research topics that center on the spectroscopic characterization of functional materials. First, the performance (i.e. pH stability, photostability, shelf life) of novel photoluminescent group IV metal oxide functionalized porous silicon platforms is discussed. Spectroscopic techniques are used to provide insight into the chemistry of these substrates, and investigate pH-dependent PL response. The second section covers various novel applications of spectroscopic imaging methods. Colocalized Raman and atomic force microscopy and fluorescence imaging results for two- and three-component hybrid antifouling xerogel thin films are presented. Analysis investigates the relationship between surface structure, surface charge, surface pH and chemistry as it relates to antifouling performance. Lastly, practical aspects of tip-enhanced Raman spectroscopy are discussed and preliminary results of WS2 on Au are presented.

  15. Ex-vivo holographic microscopy and spectroscopic analysis of head and neck cancer

    Science.gov (United States)

    Holler, Stephen; Wurtz, Robert; Auyeung, Kelsey; Auyeung, Kris; Paspaley-Grbavac, Milan; Mulroe, Brigid; Sobrero, Maximiliano; Miles, Brett

    2015-03-01

    Optical probes to identify tumor margins in vivo would greatly reduce the time, effort and complexity in the surgical removal of malignant tissue in head and neck cancers. Current approaches involve visual microscopy of stained tissue samples to determine cancer margins, which results in the excision of excess of tissue to assure complete removal of the cancer. Such surgical procedures and follow-on chemotherapy can adversely affect the patient's recovery and subsequent quality of life. In order to reduce the complexity of the process and minimize adverse effects on the patient, we investigate ex vivo tissue samples (stained and unstained) using digital holographic microscopy in conjunction with spectroscopic analyses (reflectance and transmission spectroscopy) in order to determine label-free, optically identifiable characteristic features that may ultimately be used for in vivo processing of cancerous tissues. The tissue samples studied were squamous cell carcinomas and associated controls from patients of varying age, gender and race. Holographic microscopic imaging scans across both cancerous and non-cancerous tissue samples yielded amplitude and phase reconstructions that were correlated with spectral signatures. Though the holographic reconstructions and measured spectra indicate variations even among the same class of tissue, preliminary results indicate the existence of some discriminating features. Further analyses are presently underway to further this work and extract additional information from the imaging and spectral data that may prove useful for in vivo surgical identification.

  16. Photometric and Spectroscopic analysis of lensed re-ionising sources at the frontier of the Universe

    Science.gov (United States)

    Laporte, N.; Ellis, R.; Roberts-Borsani, G.; Infante, L.; Zheng, W.; Bauer, F. E.; Bina, D.; Chilingarian, I.; Kim, S.; Pelló, R.; Pérez-Fournon, I.; Richard, J.; Troncoso-Iribarren, P.; Streblyanska, A.

    2016-12-01

    Our team is performing an automatic search for very distant sources using HST, VLT, Magellan, Gemini, Spitzer and ALMA dataset around Frontier Fields aiming to study the nature and properties of sources during the epoch of reionization. In this paper, we report on our photometric sample selection, the photometric properties of our z>6 candidates and the evolution of galaxy number densities during the first billion years from a statistical point of view. Thanks to the huge depth of HST FF data, we identified several z>7 candidates selected in previous HST surveys as mid-z interlopers that could bias our conclusions on the evolution of the first galaxies. We also briefly discuss several interesting objects that will benefit from the arrival of the JWST. The spectroscopic follow-up has just started, and our team is observing a sample of z>7 sources with ground-based spectrographs in order to confirm the redshift of these objects and add robust constraints on their physical properties.

  17. Application of spectroscopic techniques for the analysis of kidney stones: a pilot study

    Science.gov (United States)

    Shameem, K. M., Muhammed; Chawla, Arun; Bankapur, Aseefhali; Unnikrishnan, V. K.; Santhosh, C.

    2016-03-01

    Identification and characterization of kidney stone remains one of the important analytical tasks in the medical field. Kidney stone is a common health complication throughout the world, which may cause severe pain, obstruction and infection of urinary tract, and can lead to complete renal damage. It commonly occurs in both sexes regardless of age. Kidney stones have different composition, although each stones have a major single characteristic component. A complete understanding of a sample properties and their function can only be feasible by utilizing elemental and molecular information simultaneously. Two laser based analytical techniques; Laser Induced Breakdown spectroscopy (LIBS) and Raman spectroscopy have been used to study different types of kidney stones from different patients. LIBS and Raman spectroscopy are highly complementary spectroscopic techniques, which provide elemental and molecular information of a sample. Q-switched Nd:YAG laser at 355 nm laser having energy 17mJ per pulse at 10 Hz repetition rate was used for getting LIBS spectra. Raman measurements were carried out using a home assembled micro-Raman spectrometer. Using the recorded Raman spectra of kidney stones, we were able to differentiate different kinds of kidney stones. LIBS spectra of the same stones are showing the evidence of C, Ca, H, and O and also suggest the presence of certain pigments.

  18. Photometric and Spectroscopic Analysis of Young, Nearby Open Cluster Collinder 70

    Science.gov (United States)

    Thomann, Clara; James, D. J.; Boberg, O. M.; Cargile, P.; Aarnio, A.

    2013-01-01

    We present the results of a wide-field (80' x 80') photometric and spectroscopic survey of the young open cluster Collinder 70, which is also known as the ORI OB 1b association, centered on the central star of Orion's belt, ɛ Ori (Alnilam). Seventy Coll 70 spectroscopy targets were selected from BVRIc color magnitude diagrams for observation using the CTIO HYDRA multi-object spectrograph; we aimed to identify targets exhibiting Hα in emission and a strong lithium 6708-A line in absorption. About a third of our targets (23/70 stars) are consistent with being youthful members of Coll 70. Intermediate resolution ( 20000) HYDRA Li 6708A equivalent widths and Baraffe et al. (2002) evolutionary models strongly suggest that this association is << 30 Myr. Observational evidence showing that that some stars exhibit primordial levels of lithium, giant-like features in low-resolution spectra and the presence of infra-red excesses indicate that the association is considerably younger than 30 Myr and is a potentially valuable target for age determination using the Lithium Depletion Boundary method.

  19. Experimental analysis of cut welding in aluminium

    DEFF Research Database (Denmark)

    Dorph, Pernille; De Chiffre, Leonardo; Bay, Niels

    1993-01-01

    Cut welding is a newly developed cold pressure welding process. In the present work, an experimental investigation was carried out analyzing the mechanisms involved in cut welding of a block to a strip. Experiments were carried out in technically pure aluminium. The investigation has involved...... tensile testing and metallographic investigations of the welds. The results show that this variant of cut welding is a very reproducible process giving a weld strength equal to 30-40% the strength of the parent material. The experiments have shown that the reason for this relatively low strength...... is an uneven pressure distribution along the weld due to a wave formed during sliding. Attempts to alter the material flow during sliding are presented....

  20. Experimental Analysis on Flow Expansion Over Fan

    Science.gov (United States)

    Sittoni, L.; Paola, C.

    2005-12-01

    We present experimental evidence on the occurrence of large angles of flow expansion with no flow separation over depositional fans. The evolution of a number of self-formed experimental fans was analyzed using overhead images and detailed topographic surveys. Angles of flow expansion up to 45 degrees were found in association with a characteristic bed curvature. Although precise measurements indicate that transverse curvature appeared to slightly decrease downstream over the fans, an approximately constant value of curvature of about 0.1 (r/W = 0.1, where r is the dimensional curvature and W is the maximum width of the fan) fits well all fan sections analyzed. In addition, we found that bed curvature shows a weak proportional dependence with fan expansion angles (alpha around 20 degrees, where alpha is the local plan angle). The curvature appears sufficient to explain the common occurrence of unchannelized, simple fans with opening angles, and hence rates of bedload divergence, much larger than would be predicted from jet theory. We have also analyzed fan development. In our experiments, an instability phenomenon causes a sudden increase in channel width, in association with the formation of a scour. A common development pattern was observed: the upstream-migrating scour initiates flow expansion, inducing in turn the formation of a transient concave heart-shaped fan shape that then slowly develops into a final, steady cone-shaped deposit. Most of the deposition appears to occur during the initial expansion phase. During final steady conditions, fans were also observed to reach values of L/0.5W (L is the final fan length and W is the fan width) approximately constant and in the range 2-4.

  1. An experimental analysis of canopy flows

    Science.gov (United States)

    Segalini, Antonio; Fransson, Jens H. M.; Alfredsson, P. Henrik

    2011-12-01

    An analysis of forest canopy flows with a wind tunnel model at high Reynolds number is presented and discussed. Measured mean velocity and Reynolds stress profiles agree with observations made in real canopies with no sensible Reynolds number dependence, adding confidence to the results obtained with the present setup. The analysis of power density spectra of the three velocity components and of the shear stress co-spectra is reported with new coordinate scalings able to improve the collapse of the spectra compared to standard normalizations. This scaling is mostly based on the respective integral time scale and a simple fit is proposed to estimate such a quantity in real canopies. From the analysis of joint probability density functions, three different regions have been localized where a change in the coherent structure behavior is supposed to take place, similarly to what happens in rough wall turbulent boundary layers.

  2. Synthesis, spectroscopic characterisation, thermal analysis, DNA interaction and antibacterial activity of copper(I) complexes with N, N‧- disubstituted thiourea

    Science.gov (United States)

    Chetana, P. R.; Srinatha, B. S.; Somashekar, M. N.; Policegoudra, R. S.

    2016-02-01

    copper(I) complexes [Cu(4MTU)2Cl] (2), [Cu(4MTU) (B)Cl] (3), [Cu(6MTU)2Cl] (5) and [Cu(6MTU) (B)Cl] (6) where 4MTU = 1-Benzyl-3-(4-methyl-pyridin-2-yl)-thiourea (1) and 6MTU = 1-Benzyl-3-(6-methyl-pyridin-2-yl)-thiourea (4), B is a N,N-donor heterocyclic base, viz. 1,10-phenanthroline (phen 3, 6), were synthesized, characterized by various physico-chemical and spectroscopic techniques. The elemental analysis suggests that the stoichiometry to be 1:2 (metal:ligand) for 2, 5 1:1:1 (metal:ligand:B) for 3, 6. X-ray powder diffraction illustrates that the complexes have crystalline nature. IR data coupled with electronic spectra and molar conductance values suggest that the complex 2, 5 show the presence of a trigonal planar geometry and the complex 3, 6 show the presence of a tetrahedral geometry about the Cu(I) centre. The binding affinity towards calf thymus (CT) DNA was determined using UV-Vis, fluorescence spectroscopic titrations and viscosity studies. These studies showed that the tested phen complexes 3, 6 bind moderately (in the order of 105 M-1) to CT DNA. The complex 2, 5 does not show any apparent binding to the DNA and hence poor cleavage efficiency. Complex 3, 6 shows efficient oxidative cleavage of plasmid DNA in the presence of H2O2 involving hydroxyl radical species as evidenced from the control data showing inhibition of DNA cleavage in the presence of DMSO and KI. The in vitro antibacterial assay indicates that these complexes are good antimicrobial agents against various pathogens. Anti-bacterial activity is higher when thiourea coordinates to metal ion than the thiourea alone.

  3. Planetary Surface Analysis Using Fast Laser Spectroscopic Techniques: Combined Microscopic Raman, LIBS, and Fluorescence Spectroscopy

    Science.gov (United States)

    Blacksberg, J.; Rossman, G. R.; Maruyama, Y.; Charbon, E.

    2011-12-01

    In situ exploration of planetary surfaces has to date required multiple techniques that, when used together, yield important information about their formation histories and evolution. We present a time-resolved laser spectroscopic technique that could potentially collect complementary sets of data providing information on mineral structure, composition, and hydration state. Using a picosecond-scale pulsed laser and a fast time-resolved detector we can simultaneously collect spectra from Raman, Laser Induced Breakdown Spectroscopy (LIBS), and fluorescence emissions that are separated in time due to the unique decay times of each process. The use of a laser with high rep rate (40 KHz) and low pulse energy (1 μJ/pulse) allows us to rapidly collect high signal to noise Raman spectra while minimizing sample damage. Increasing the pulse energy by about an order of magnitude creates a microscopic plasma near the surface and enables the collection of LIBS spectra at an unusually high rep rate and low pulse energy. Simultaneously, broader fluorescence peaks can be detected with lifetimes varying from nanosecond to microsecond. We will present Raman, LIBS, and fluorescence spectra obtained on natural mineral samples such as sulfates, clays, pyroxenes and carbonates that are of interest for Mars mineralogy. We demonstrate this technique using a photocathode-based streak camera detector as well as a newly-developed solid state Single Photon Avalanche Diode (SPAD) sensor array based on Complementary Metal-Oxide Semiconductor (CMOS) technology. We will discuss the impact of system design and detector choice on science return of a potential planetary surface mission, with a specific focus on size, weight, power, and complexity. The research described here was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration (NASA).

  4. •Primary brain tumors: Proton magnetic resonance spectroscopic analysis and histopathological correlation

    Directory of Open Access Journals (Sweden)

    Abdurrahim Dusak

    2014-06-01

    Full Text Available Objective: Recent advances in treatment of primary brain tumors have increased the interest in radiological imaging in respect to both the diagnosis of tumor and the evaluation of the efficiency of therapy. Conventional Magnetic Resonance (MR imaging is commonly used for diagnosis and follows up of the primary brain tumors, but it fails in grading of the tumors. MR spectroscopy permits in-vivo biochemical evaluation of brain lesions. Methods: Twenty three patients with histopathologic diagnosis of primary brain tumor and control group consisting of 23 healthy volunteers were investigated. In addition to conventional MR imaging of all patients were underwent point resolved spectroscopy (PRESS sequence via single voxel MR spectroscopy. Using MR spectroscopy, metabolites [N-acetyl aspartate (NAA, choline (Cho, myo-inositol (mI, lipid, lactate and alanine] and their ratio to creatine (Cr were measured quantitatively. Results: MR spectroscopic imaging of neuroglial primary brain tumors revealed that the NAA/Cr and mI/Cr ratios were decreased. In extra axial primary brain tumors, which consist of meningioma, NAA wasn’t detected, Cho/Cr ratio was remarkably increased, mI/Cr, lipid/Cr and lactate/Cr ratios were mildly increased. Alanine peak was detected only in meningioma. In high grade neuroglial tumors in proportion to low grade ones NAA/Cr and mI/Cr ratios were decreased, Cho/Cr, lipid/Cr and lactate/Cr ratios were remarkably increased. Conclusion: MR spectroscopy provides extra information in classification of primary brain tumors as intra-axial and extra-axial, and in grading of neuroglial primary brain tumors as high grade or low grade. It was concluded that using conventional MR imaging in cooperation with MR spectroscopy is beneficial in differential diagnosis and in grading of primary brain tumors. J Clin Exp Invest 2014; 5 (2: 233-241

  5. Analytical and experimental analysis of magnetorheological elastomers

    Science.gov (United States)

    Trabia, Sarah

    Many engineering applications ranging from robotic joints to shock and vibration mitigation can benefit by incorporating components with variable stiffness. In addition, variable stiffness structures can provide haptic feedback (the sense of touch) to the user. In this work, it is proposed to study Magnetorheological Elastomers (MRE), where iron particles within the elastomer compound develop a dipole interaction energy, to be used in a device for haptic feedback. A novel feature of this MRE device is to introduce a field-induced variable shear modulus bias via a permanent magnet and using a current input to the electromagnetic control coil to change the modulus of the elastomer in both directions (softer or harder). In this preliminary work, both computational and experimental results of the proposed MRE design are presented. The design is created in COMSOL to verify that the magnetic field is in the desired direction. MRE was fabricated and characterized using a Bose Dynamic Mechanical Analyzer for the shear modulus. Using this information, it is possible to know how the MRE will react in magnetic fields within the haptic feedback device. Additionally, a model for an MRE is developed in a multi-physics COMSOL program that is linked to a MATLAB function that predicts the shear modulus and incorporates it into the material properties to best simulate the MRE's ability to change shear modulus.

  6. The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile.

    Science.gov (United States)

    Demircioğlu, Zeynep; Kaştaş, Çiğdem Albayrak; Büyükgüngör, Orhan

    2015-03-15

    A new o-hydroxy Schiff base, (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. The vibrational spectral analysis was carried out by using FT-IR spectroscopy in the range of 4000-400cm(-)(1). Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) basis set. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The UV-vis spectrum of the compound was recorded in the region 200-800 nm in several solvents and electronic properties such as excitation energies, and wavelengths were calculated by TD-DFT/B3LYP method. The most prominent transitions were corresponds to π→π∗. Hybrid density functional theory (DFT) was used to investigate the enol-imine and keto-amine tautomers of titled compound. The titled compound showed the preference of enol form, as supported by X-ray and spectroscopic analysis results. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the integral equation formalism polarizable continuum (IEF-PCM). Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis (NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained with orbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are also examined. Copyright © 2014 Elsevier B.V. All rights reserved.

  7. Experimental analysis of nature-nurture interactions.

    Science.gov (United States)

    Wyman, Robert J

    2005-06-01

    The presumed opposition of nature and nurture has been a major concern of western civilization since its beginnings. Christian theologians interpreted Adam and Eve's eating of the forbidden fruit as the origin of an inherited 'original sin'. Saint Augustine explicitly applied the concept to human mental development, arguing that, because of original sin, children are inclined toward evil and education requires physical punishment. For centuries, it was considered parents' moral and religious obligation, not to nurture their children, in our current sense of that word, but to beat the willfulness out of them. 16thC humanists fought back, arguing that "schools have become torture chambers" while it is adults "who corrupt young minds with evil". Locke's (1690) statement that children are born as a 'white paper' was crucial in rejecting the dogma of an inborn (and sinful) nature. The original sin vs. white paper argument merged with another ancient dichotomy: inborn instinct (which controls animal behavior) vs. the reason and free will which humans have. Darwin made the concept of inherited instinct, common to both man and animals, one cornerstone of his theory of evolution. The 20(th)C saw scientists recast the debate as instinct vs. learning, bitterly argued between behaviorists and ethologists. Laboratory experimentation and field observation showed that behavior could develop without learning but also that conditioning paradigms could powerfully mold behavior. The progress of genetics and neurobiology has led to the modern synthesis that neural development, and hence behavior, results from the interdependent action of both heredity and environment. Copyright 2005 Wiley-Liss, Inc.

  8. Synthesis, structural characterization, Hirshfeld surface analysis and spectroscopic studies of cadmium (II) chloride complex with 4-hydroxy-1-methylpiperidine

    Energy Technology Data Exchange (ETDEWEB)

    Soudani, S. [Université de Carthage, Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna (Tunisia); Ferretti, V. [Department of Chemical and Pharmaceutical Sciences and Center for Structural Diffractometry, via Fossato di Mortara 17, I-44121 Ferrara (Italy); Jelsch, C. [CRM2, CNRS, Institut Jean Barriol, Université de Lorraine, Vandoeuvre les Nancy CEDEX (France); Lefebvre, F. [Laboratoire de Chimie Organométallique de Surface (LCOMS), Ecole Supérieure de Chimie Physique Electronique, 69626 Villeurbanne Cedex (France); Nasr, C. Ben, E-mail: cherif_bennasr@yahoo.fr [Université de Carthage, Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, 7021 Zarzouna (Tunisia)

    2016-05-15

    The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 4-hydroxy-1-methylpiperidine complex, Cd{sub 4}Cl{sub 10}(C{sub 6}H{sub 14}NO){sub 2}·2H{sub 2}O, have been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge sharing CdCl{sub 6} and CdCl{sub 5}O octahedral linear chains spreading along the a-axis. These chains are interconnected by water molecules via O–H⋯Cl and O–H⋯O hydrogen bonds to form layers parallel to (011) plane. The organic cations are inserted between layers through C–H⋯Cl hydrogen bonds. Investigation of intermolecular interactions and crystal packing via Hirshfeld surface analysis reveals that the H{sub C}⋯Cl and H{sub C}⋯H{sub C} intermolecular interactions are the most abundant contacts of the organic cation in the crystal packing. The statistical analysis of crystal contacts reveals the driving forces in the packing formation. The {sup 13}C and {sup 15}N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the NMR peaks and of the IR bands.

  9. Experimental analysis of humanistic systems in decision making ...

    African Journals Online (AJOL)

    Experimental analysis of humanistic systems in decision making. ... Journal of Applied Science and Technology ... Computational techniques for generating intuitionistic fuzzy random numbers (IFRNs) for the formulation of test problems in the management of humanistic systems have been developed and implemented.

  10. Two-Pronged Approach to Overcome Spectroscopically Interfering Organic Compounds with Isotopic Water Analysis

    Science.gov (United States)

    Saad, Nabil; Hsiao, Gregor; Chapellet-Volpini, London; Vu, Danthu

    2013-04-01

    The ability to measure the stable isotopes of hydrogen (dD) and oxygen (d18O) has become much more accessible with the advent of Cavity Ring-Down Spectroscopy (CRDS) laser optical devices. These small and inexpensive analyzers have led to a significant increase in the acquisition of data from a variety of studies in the fields of groundwater, watershed, and other water source applications. However for some samples, such as those linked to fracking, mining, and other activities where higher than normal concentrations of organic materials are to be found, optical spectroscopy may require an adaptation from current methodologies in order to ensure data confidence. That is because CRDS is able to measure all the components within a spectral region - which will include the spectral characteristics of the isotopologues of water as well as the available features from interfering organic molecules. Although, at the first level, the information from the organic material provides spectral overlaps that can perturb the isotopic ratios, a more thorough review shows that these features are a source of information that will be inherently useful. This presentation will examine the approaches developed within the past year to allow for more accurate analyses of such samples by optical methods. The first approach uses an advanced spectroscopic model to flag the presence of organic material in the sample. Signals from known interfering compounds (i.e., alcohols, ketones, aldehydes, short-chain hydrocarbons, etc.) are incorporated into the overall fit of the measured spectra used to calculate the concentration of the individual isotopes. The second approach uses physical treatment of the sample to break down the organic molecules into non-interfering species. The vaporized liquid or solid sample travels through a cartridge packed with an oxidation catalyst. The interfering organic molecules will undergo high temperature oxidation using O2 present in the air carrier gas stream prior

  11. Investigation of the interaction of naringin palmitate with bovine serum albumin: spectroscopic analysis and molecular docking.

    Directory of Open Access Journals (Sweden)

    Xia Zhang

    Full Text Available BACKGROUND: Bovine serum albumin (BSA contains high affinity binding sites for several endogenous and exogenous compounds and has been used to replace human serum albumin (HSA, as these two compounds share a similar structure. Naringin palmitate is a modified product of naringin that is produced by an acylation reaction with palmitic acid, which is considered to be an effective substance for enhancing naringin lipophilicity. In this study, the interaction of naringin palmitate with BSA was characterised by spectroscopic and molecular docking techniques. METHODOLOGY/PRINCIPAL FINDINGS: The goal of this study was to investigate the interactions between naringin palmitate and BSA under physiological conditions, and differences in naringin and naringin palmitate affinities for BSA were further compared and analysed. The formation of naringin palmitate-BSA was revealed by fluorescence quenching, and the Stern-Volmer quenching constant (KSV was found to decrease with increasing temperature, suggesting that a static quenching mechanism was involved. The changes in enthalpy (ΔH and entropy (ΔS for the interaction were detected at -4.11 ± 0.18 kJ·mol(-1 and -76.59 ± 0.32 J·mol(-1·K(-1, respectively, which indicated that the naringin palmitate-BSA interaction occurred mainly through van der Waals forces and hydrogen bond formation. The negative free energy change (ΔG values of naringin palmitate at different temperatures suggested a spontaneous interaction. Circular dichroism studies revealed that the α-helical content of BSA decreased after interacting with naringin palmitate. Displacement studies suggested that naringin palmitate was partially bound to site I (subdomain IIA of the BSA, which was also substantiated by the molecular docking studies. CONCLUSIONS/SIGNIFICANCE: In conclusion, naringin palmitate was transported by BSA and was easily removed afterwards. As a consequence, an extension of naringin applications for use in food, cosmetic

  12. 3-D Experimental Fracture Analysis at High Temperature

    Energy Technology Data Exchange (ETDEWEB)

    John H. Jackson; Albert S. Kobayashi

    2001-09-14

    T*e, which is an elastic-plastic fracture parameter based on incremental theory of plasticity, was determined numerically and experimentally. The T*e integral of a tunneling crack in 2024-T3 aluminum, three point bend specimen was obtained through a hybrid analysis of moire interferometry and 3-D elastic-plastic finite element analysis. The results were verified by the good agreement between the experimentally and numerically determined T*e on the specimen surface.

  13. Development and analysis of spectroscopic learning tools and the light and spectroscopy concept inventory for introductory college astronomy

    Science.gov (United States)

    Bardar, Erin M.

    Electromagnetic radiation is the fundamental carrier of astronomical information. Spectral features serve as the fingerprints of the universe, revealing many important properties of objects in the cosmos such as temperature, elemental compositions, and relative motion. Because of its importance to astronomical research, the nature of light and the electromagnetic spectrum is by far the most universally covered topic in astronomy education. Yet, to the surprise and disappointment of instructors, many students struggle to understand underlying fundamental concepts related to light and spectroscopic phenomena. This dissertation describes research into introductory college astronomy students' understanding of light and spectroscopy concepts, through the development and analysis of both instructional materials and an assessment instrument. The purpose of this research was two-fold: (1) to develop a novel suite of spectroscopic learning tools that enhance student understanding of light and spectroscopy and (2) to design and validate a Light and Spectroscopy Concept Inventory (LSCI) with the sensitivity to distinguish the relative effectiveness of various teaching interventions within the context of introductory college astronomy. Through a systematic investigation that included multiple rounds of clinical interviews, open-ended written surveys, and multiple-choice testing, introductory college astronomy students' commonly held misconceptions and reasoning difficulties were explored for concepts relating to: (1) The nature of the electromagnetic spectrum, including the interrelationships of wavelength, frequency, energy, and speed; (2) interpretation of Doppler shift; (3) properties of blackbody radiation; and (4) the connection between spectral features and underlying physical processes. These difficulties guided the development of instructional materials including six unique "homelab" exercises, a binocular spectrometer, a spectral analysis software tool, and the 26

  14. Electronic structure and spectroscopic analysis of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ion pair.

    Science.gov (United States)

    Vyas, Shubham; Dreyer, Christopher; Slingsby, Jason; Bicknase, David; Porter, Jason M; Maupin, C Mark

    2014-08-28

    Electronic and structural properties of the room temperature ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulonyl)imide are studied using density functional theory (DFT) methods in addition to infrared and UV-vis spectroscopy. The DFT methods were conducted for both gas phase and solution phase using the integral equation formalism polarizable continuum model, while optical absorption experiments were conducted using neat and dilute methanol solutions. Three energetically similar conformers were obtained for each of the gas phase and solution phase DFT calculations. These multiple configurations were considered when analyzing the molecular interactions between the ion pair and for a molecular-level interpretation of the experimental IR and UV-vis spectroscopy data. Excitation energies of low-lying singlet excited states of the conformers were calculated with time-dependent DFT and experimentally with UV-vis absorption spectra. Difference density plots and excited-state calculations in the gas phase are found to be in good agreement with the experimental findings, while the implicit solvation model calculations adversely impacted the accuracy of the predicted spectra.

  15. Spectroscopic analysis of bosentan in biological samples after a liquid-liquid microextraction

    Directory of Open Access Journals (Sweden)

    Sanaz Sajedi-Amin

    2015-12-01

    Conclusion: A simple, low cost, precise and accurate spectrophotometric analysis of bosentan in biological samples after liquid-liquid microextraction were developed and validated for routine analyses.

  16. Evaluation of PLS, LS-SVM, and LWR for quantitative spectroscopic analysis of soils

    Science.gov (United States)

    Soil testing requires the analysis of large numbers of samples in laboratory that are often time consuming and expensive. Mid-infrared spectroscopy (mid-IR) and near-infrared spectroscopy (NIRS) are fast, non-destructive, and inexpensive analytical methods that have been used for soil analysis, in l...

  17. Cross-impact analysis experimentation using two techniques to ...

    African Journals Online (AJOL)

    Cross-impact analysis relies on decision makers to provide marginal probability estimates of interdependent events. Generally, these have to be revised in order to ensure overall system coherency. This paper describes cross-impact analysis experimentation in which a Monte Carlo based approach and a dierence equation ...

  18. Applications of Digital Image Analysis in Experimental Mechanics

    DEFF Research Database (Denmark)

    Lyngbye, J. : Ph.D.

    The present thesis "Application of Digital Image Analysis in Experimental Mechanics" has been prepared as a part of Janus Lyngbyes Ph.D. study during the period December 1988 to June 1992 at the Department of Building technology and Structural Engineering, University of Aalborg, Denmark....... In this thesis attention will be focused on optimal use and analysis of the information of digital images. This is realized during investigation and application of parametric methods in digital image analysis. The parametric methods will be implemented in applications representative for the area of experimental...

  19. Fiber Based Mid Infrared Supercontinuum Source for Spectroscopic Analysis in Food Production

    DEFF Research Database (Denmark)

    Ramsay, Jacob; Dupont, Sune Vestergaard Lund; Keiding, Søren Rud

    Optimization of sustainable food production is a worldwide challenge that is undergoing continuous development as new technologies emerge. Applying solutions for food analysis with novel bright and broad mid-infrared (MIR) light sources has the potential to meet the increasing demands for food...... quality and production optimization. By combining a new MIR supercontinuum source with spectroscopy and chemometrics, we seek to enable faster and more precise analysis of grains, soils and dairy products....

  20. The effect of synthesis temperature on the formation of hydrotalcites in Bayer liquor: a vibrational spectroscopic analysis.

    Science.gov (United States)

    Palmer, Sara J; Frost, Ray L

    2009-07-01

    The seawater neutralization process is currently used in the alumina industry to reduce the pH and dissolved metal concentrations in bauxite refinery residues through the precipitation of Mg, Al, and Ca hydroxide and carbonate minerals. This neutralization method is very similar to the co-precipitation method used to synthesize hydrotalcite (Mg6Al2(OH)16CO3.4H2O). This study looks at the effect of temperature on the type of precipitates that form from the seawater neutralization process of Bayer liquor. The Bayer precipitates have been characterized by a variety of techniques, including X-ray diffraction (XRD), Raman spectroscopy, and infrared spectroscopy. The mineralogical composition of Bayer precipitates largely includes hydrotalcite, hydromagnesite, and calcium carbonate species. Analysis with XRD determined that Bayer hydrotalcites that are synthesized at 55 degrees C have a larger interlayer distance, indicating that more anions are removed from Bayer liquor. Vibrational spectroscopic techniques have identified an increase in hydrogen bond strength for precipitates formed at 55 degrees C, suggesting the formation of a more stable Bayer hydrotalcite. Raman spectroscopy identified the intercalation of sulfate and carbonate anions into Bayer hydrotalcites using these synthesis conditions.

  1. Spectroscopic analysis of stellar mass black-hole mergers in our local universe with ground-based gravitational wave detectors

    CERN Document Server

    Bhagwat, Swetha; Ballmer, Stefan W

    2016-01-01

    Motivated by the recent discoveries of binary black-hole mergers by the Advanced Laser Interferometer Gravitational-wave Observatory (Advanced LIGO), we investigate the prospects of ground-based detectors to perform a spectroscopic analysis of signals emitted during the ringdown of the final Kerr black-hole formed by a stellar mass binary black-hole merger. Although it is unlikely that Advanced LIGO can measure multiple modes of the ringdown, assuming an optimistic rate of 240 Gpc$^{-3}$yr$^{-1}$, upgrades to the existing LIGO detectors could measure multiple ringdown modes in $\\sim$6 detections per year. New ground-based facilities such as Einstein Telescope or Cosmic Explorer could measure multiple ringdown modes in over 300 events per year. We perform Monte-Carlo injections of $10^{6}$ binary black-hole mergers in a search volume defined by a sphere of radius 1500 Mpc centered at the detector, for various proposed ground-based detector models. We assume a uniform random distribution in component masses of ...

  2. Utilization of Solar Dynamics Observatory space weather digital image data for comparative analysis with application to Baryon Oscillation Spectroscopic Survey

    Science.gov (United States)

    Shekoyan, V.; Dehipawala, S.; Liu, Ernest; Tulsee, Vivek; Armendariz, R.; Tremberger, G.; Holden, T.; Marchese, P.; Cheung, T.

    2012-10-01

    Digital solar image data is available to users with access to standard, mass-market software. Many scientific projects utilize the Flexible Image Transport System (FITS) format, which requires specialized software typically used in astrophysical research. Data in the FITS format includes photometric and spatial calibration information, which may not be useful to researchers working with self-calibrated, comparative approaches. This project examines the advantages of using mass-market software with readily downloadable image data from the Solar Dynamics Observatory for comparative analysis over with the use of specialized software capable of reading data in the FITS format. Comparative analyses of brightness statistics that describe the solar disk in the study of magnetic energy using algorithms included in mass-market software have been shown to give results similar to analyses using FITS data. The entanglement of magnetic energy associated with solar eruptions, as well as the development of such eruptions, has been characterized successfully using mass-market software. The proposed algorithm would help to establish a publicly accessible, computing network that could assist in exploratory studies of all FITS data. The advances in computer, cell phone and tablet technology could incorporate such an approach readily for the enhancement of high school and first-year college space weather education on a global scale. Application to ground based data such as that contained in the Baryon Oscillation Spectroscopic Survey is discussed.

  3. Convergence and precision characteristics of finite difference time domain method for the analysis of spectroscopic ellipsometry data at oblique incidence

    Science.gov (United States)

    Foo, Yishu; Zapien, Juan Antonio

    2017-11-01

    The finite difference time domain (FDTD) method presents attractive advantages for analysis of the spectroscopic ellipsometry (SE) response of complex, non-planar samples including generality and suitability to address complex structures as well as non-linear effects and/or non-periodic morphologies. However, it is imperative to advance our understanding, and more importantly, to design strategies to improve the computational time of FDTD method calculations. In a previous report we show the ability to simulate the SE response of prototypical samples based on far-field projections of near-field simulation based on the FDTD method with accuracy equivalent to ∼0.5 monolayer precision in film thickness up to 70° angle of incidence (AoI). In this contribution, we provide a refined strategy that results in ∼3 orders of magnitude improvement in the determination of the SE data as estimated by the χ2 figure of merit for modeling of SE data at angles as large as 80° AoI with respect to the standard solution. Significantly the proposed strategy also provides improvement in the computation time that speeds up by a factor ∼4× at 70° AoI but that can be as large as ∼20× for 40° AoI.

  4. Ultraviolet spectroscopic breath analysis using hollow-optical fiber as gas cell

    Science.gov (United States)

    Iwata, T.; Katagiri, T.; Matsuura, Y.

    2017-02-01

    For breath analysis on ultraviolet absorption spectroscopy, an analysis system using a hollow optical fiber as gas cell is developed. The hollow optical fiber functions as a long path and extremely small volume gas cell. Firstly, the measurement sensitivity of the system is evaluated by using NO gas as a gas sample. The result shows that NO gas with 50 ppb concentration is measured by using a system with a laser-driven, high intensity light source and a 3-meter long, aluminum-coated hollow optical fiber. Then an absorption spectrum of breath sample is measured in the wavelength region of around 200-300 nm and from the spectrum, it is found that the main absorbing components in breath were H2O, isoprene, and O3 converted from O2 by radiation of ultraviolet light. Then the concentration of isoprene in breath is estimated by using multiple linear regression analysis.

  5. Experimental and theoretical analysis of cracking in drying soils

    OpenAIRE

    Lakshmikantha, M.R.

    2009-01-01

    The thesis focuses on the experimental and theoretical aspects of the process of cracking in drying soils. The results and conclusions were drawn from an exhaustive experimental campaign characterised by innovative multidisciplinary aspects incorporating Fracture Mechanics and classical Soil mechanics, aided with image analysis techniques. A detailed study of the previous works on the topic showed the absence of large scale fully monitored laboratory tests, while the existing studies were per...

  6. Applications of Digital Image Analysis in Experimental Mechanics

    OpenAIRE

    Lyngbye, J. : Ph.D.

    1992-01-01

    The present thesis "Application of Digital Image Analysis in Experimental Mechanics" has been prepared as a part of Janus Lyngbyes Ph.D. study during the period December 1988 to June 1992 at the Department of Building technology and Structural Engineering, University of Aalborg, Denmark. In this thesis attention will be focused on optimal use and analysis of the information of digital images. This is realized during investigation and application of parametric methods in digital image analysis...

  7. Soft tissue imaging with photon counting spectroscopic CT.

    Science.gov (United States)

    Shikhaliev, Polad M

    2015-03-21

    The purpose of this work was experimental investigation of photon counting spectroscopic CT (PCS-CT) imaging of anatomical soft tissue with clinically relevant size. The imaging experiments were performed using a spectroscopic CT system based on CdZnTe photon counting detector with two rows of pixels, 256 pixels in each row, 1  ×  1 mm(2) pixel size, and 25.6 cm detector length. The detector could split the x-ray energy spectrum to 5 regions (energy bins), and acquire 5 multi-energy (spectroscopic) CT images in a single CT scan. A sample of round shaped anatomical soft tissue of 14 cm diameter including lean and fat was used for imaging. To avoid the negative effect of anatomical noise on quantitative analysis, a spectroscopic CT phantom with tissue equivalent solid materials was used. The images were acquired at 60, 90, and 120 kVp tube voltages, and spectroscopic image series were acquired with 3 and 5 energy bins. Spectroscopic CT numbers were introduced and used to evaluate an energy selective image series. The anatomical soft tissue with 14 cm diameter was visualized with good quality and without substantial artifacts by the photon counting spectroscopic CT system. The effects of the energy bin crosstalk on spectroscopic CT numbers were quantified and analyzed. The single and double slice PCS-CT images were acquired and compared. Several new findings were observed, including the effect of soft tissue non-uniformity on image artifacts, unique status of highest energy bin, and material dependent visualization in spectroscopic image series. Fat-lean decomposition was performed using dual energy subtraction and threshold segmentation methods, and compared. Using K-edge filtered x-rays improved fat-lean decomposition as compared to conventional x-rays. Several new and important aspects of the PCS-CT were investigated. These include imaging soft tissue with clinically relevant size, single- and double-slice PCS-CT imaging, using spectroscopic CT

  8. Soft tissue imaging with photon counting spectroscopic CT

    Science.gov (United States)

    Shikhaliev, Polad M.

    2015-03-01

    The purpose of this work was experimental investigation of photon counting spectroscopic CT (PCS-CT) imaging of anatomical soft tissue with clinically relevant size. The imaging experiments were performed using a spectroscopic CT system based on CdZnTe photon counting detector with two rows of pixels, 256 pixels in each row, 1  ×  1 mm2 pixel size, and 25.6 cm detector length. The detector could split the x-ray energy spectrum to 5 regions (energy bins), and acquire 5 multi-energy (spectroscopic) CT images in a single CT scan. A sample of round shaped anatomical soft tissue of 14 cm diameter including lean and fat was used for imaging. To avoid the negative effect of anatomical noise on quantitative analysis, a spectroscopic CT phantom with tissue equivalent solid materials was used. The images were acquired at 60, 90, and 120 kVp tube voltages, and spectroscopic image series were acquired with 3 and 5 energy bins. Spectroscopic CT numbers were introduced and used to evaluate an energy selective image series. The anatomical soft tissue with 14 cm diameter was visualized with good quality and without substantial artifacts by the photon counting spectroscopic CT system. The effects of the energy bin crosstalk on spectroscopic CT numbers were quantified and analyzed. The single and double slice PCS-CT images were acquired and compared. Several new findings were observed, including the effect of soft tissue non-uniformity on image artifacts, unique status of highest energy bin, and material dependent visualization in spectroscopic image series. Fat-lean decomposition was performed using dual energy subtraction and threshold segmentation methods, and compared. Using K-edge filtered x-rays improved fat-lean decomposition as compared to conventional x-rays. Several new and important aspects of the PCS-CT were investigated. These include imaging soft tissue with clinically relevant size, single- and double-slice PCS-CT imaging, using spectroscopic CT

  9. Spectroscopic analysis, AIM, NLO and VCD investigations of acetaldehyde thiosemicarbazone using quantum mechanical simulations

    Science.gov (United States)

    Moorthy, N.; Prabakar, P. C. Jobe; Ramalingam, S.; Govindarajan, M.; Gnanamuthu, S. Joshua; Pandian, G. V.

    2016-08-01

    The prepared Acetaldehyde thiosemicarbazone (ATSC) have been investigated by both the experimental and theoretical methods; through this work, the essentiality of elucidation of molecular fragments source linear and non-linear optical properties was explored. The stability of the structure and entire calculations have been performed on HF and B3LYP methods with 6-311++G(d,p) level of basis set. The Mulliken charge profile, electronic, optical and hyper polarizability analyses have been carried out in order to evaluate nonlinear optical (NLO) performance of the present compound. The exact optical location of the ATSC was determined by executing UV-Visible calculations on TDSCF method. The existence of the molecular group for the inducement and tuning of NLO properties were thoroughly investigated by performing fundamental vibrational investigation. The optical energy transformation among frontier molecular levels has been described in UV-Visible region. The Gibbs energy coefficient of thermodynamic functions was monitored in different temperature and it was found constant irrespective of temperatures. The appearance of different chemical environment of H and C was monitored from the 1H and 13C NMR spectra. The vibrational optical polarization characteristics with respect to molecular composition in the compound have been studied by VCD spectrum. The bond critical point, Laplacian of electron density, electron kinetic energy density and total electron energy density have calculated and analysed using AIM study.

  10. Characterization of red sandalwood by ICP-MS analysis, optical absorption and EPR spectroscopic methods

    Science.gov (United States)

    Reddy, S. L.; Reddy, N. C. G.; Reddy, R. R. S.; Reddy, G. S.; Rao, P. S.; Reddy, B. J.; Frost, R. L.

    2006-09-01

    Red sandalwood sample was subjected to ICP-mass spectrometer analysis for the determination of minor elements. The ash of the sample was also analysed for the presence of major elements. The minor elements present include Cu (281.256), Ba (3722.064), Sr (6365.482), Rb (45.285), Ce (49.863), Zn (375.433) and Pb (80.944) all in ppt. The major elements detected are Cd, Fe, Mn and Ni. Optical absorption spectrum indicates that Fe(III) and Ni(II) are in tetragonal distortion with octahedral geo-metry. ESR (electron spin resonance) spectral analysis also confirms Fe(III) in tetragonal distortion, and the g-values observed for Fe(III) are 6.52, 2.63 and 1.92 and for Mn(II) is 1.99. NIR spectrum is due to carbonate overtones and harmonics and water fundamentals.

  11. Microreactors with integrated UV/Vis spectroscopic detection for online process analysis under segmented flow.

    Science.gov (United States)

    Yue, Jun; Falke, Floris H; Schouten, Jaap C; Nijhuis, T Alexander

    2013-12-21

    Combining reaction and detection in multiphase microfluidic flow is becoming increasingly important for accelerating process development in microreactors. We report the coupling of UV/Vis spectroscopy with microreactors for online process analysis under segmented flow conditions. Two integration schemes are presented: one uses a cross-type flow-through cell subsequent to a capillary microreactor for detection in the transmission mode; the other uses embedded waveguides on a microfluidic chip for detection in the evanescent wave field. Model experiments reveal the capabilities of the integrated systems in real-time concentration measurements and segmented flow characterization. The application of such integration for process analysis during gold nanoparticle synthesis is demonstrated, showing its great potential in process monitoring in microreactors operated under segmented flow.

  12. Vibrational spectroscopic analysis of peripheral blood plasma of patients with Alzheimer's disease.

    Science.gov (United States)

    Carmona, Pedro; Molina, Marina; López-Tobar, Eduardo; Toledano, Adolfo

    2015-10-01

    Using Raman and infrared spectroscopy, we monitored spectral changes occurring in the blood plasma of patients with Alzheimer's disease (AD) in relation to healthy controls. The protein secondary structure as reflected by amide I band involves β-sheet enrichment, which may be attributable to Aβ peptide formation and to increasing proportion of the globulins that are β-sheet rich. Likewise, the behavior of the infrared 1200-1000-cm(-1) region and the Raman 980-910- and 450-400-cm(-1) regions can be explained in terms of the said plasma composition change. Further, the 744-cm(-1) Raman band from healthy control plasma shows frequency upshifting in the course of AD, which may be generated by the platelets collected in blood plasma. Linear discrimination analysis and receiver operating characteristic (ROC) analysis have been used to distinguish between patients with AD and age-matched healthy controls with a diagnostic accuracy of about 94%.

  13. Using Raman spectroscopic imaging for non-destructive analysis of filler distribution in chalk filled polypropylene

    DEFF Research Database (Denmark)

    Boros, Evelin; Porse, Peter Bak; Nielsen, Inga

    2016-01-01

    A feasibility study on using Raman spectral imaging for visualization and analysis of filler distribution in chalk filled poly-propylene samples has been carried out. The spectral images were acquired using a Raman spectrometer with 785 nm light source.Eight injection-molded samples with concentr......A feasibility study on using Raman spectral imaging for visualization and analysis of filler distribution in chalk filled poly-propylene samples has been carried out. The spectral images were acquired using a Raman spectrometer with 785 nm light source.Eight injection-molded samples...... with concentration of chalk 25% and 50% were used in the experiment. Two methods for spectralunmixing were applied to the images and both revealed almost identical distribution maps over the samples’ surface. The maps alsocorrelated with the ones obtained for several separated peaks, typical for the chalk...

  14. Dissolving pulp : Multivariate Characterisation and Analysis of Reactivity and Spectroscopic Properties

    OpenAIRE

    Elg Christoffersson, Kristina

    2004-01-01

    Various chemical properties can be used to characterise dissolving pulp. The quality of the pulp must be carefully controlled to ensure that it meets the requirements for its intended use and the further processes to be applied. If it is to be used to prepare viscose, or other cellulose derivatives, the key prop-erties of the pulp are its accessibility and reactivity. The studies described in this thesis investigated the potential utility of multivariate analysis of chemi-cal and spectral dat...

  15. Facile wet chemical route synthesis, characterization and spectroscopic analysis of yttrium-doped lanthanum phosphate nanoparticles

    Science.gov (United States)

    Raina, Bindu; Verma, Seema; Bamzai, K. K.

    2017-09-01

    Pure and yttrium-doped lanthanum phosphate nanoparticles were successfully prepared through a simple one-step co-precipitation method. The phase, morphology and composition of Y x La1 - x PO4 powders with varying dopant concentration ( x = 0.00, 0.01, 0.03, 0.05) were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) supplemented with energy dispersive X-ray (EDX) analysis and transmission electron microscopy (TEM). XRD analysis reveals the nanocrystalline nature with monoclinic monazite crystal system. SEM and TEM micrographs indicate the formation of ultrafine particles depicting spherical morphology with slight agglomeration and cluster formation. Fourier transform infrared spectroscopy (FTIR) signifies the presence of water vibration modes in a particular wave number along with phosphate group and a slight shift in wave numbers when yttrium is induced into lanthanum phosphate. Thermogravimetric analysis (TGA) reveals that the structural phase transition takes place above 800 °C. Raman spectra gives insight into the order-disorder in the system and shows relevant peaks for symmetric and anti-symmetric of PO4 3-, O-P-O bending mode, rare earth—oxygen vibrations. The fluorescence spectra of the grown compositions were investigated. The results show strong emission peaks at 270 nm excitation, whose intensity increases along with the increasing dopant concentration. Ultraviolet (UV) spectroscopy reveals that the absorption bands lie in the ultraviolet range and the bands are particularly sensitive to the incorporation of dopant ion, i.e., with effect of doping bands shift towards the lower wavelength side.

  16. Analysis of corrosion layers in ancient Roman silver coins with high resolution surface spectroscopic techniques

    Science.gov (United States)

    Keturakis, Christopher J.; Notis, Ben; Blenheim, Alex; Miller, Alfred C.; Pafchek, Rob; Notis, Michael R.; Wachs, Israel E.

    2016-07-01

    Determination of the microchemistry of surface corrosion layers on ancient silver alloy coins is important both in terms of understanding the nature of archaeological environmental conditions to which these ancient coins were exposed and also to help in their conservation. In this present study, five ancient silver alloy coins (225 BCE-244 CE) were used as test vehicles to measure their immediate surface microchemistry and evaluate the appropriateness and limitations of High Sensitivity-Low Energy Ion Scattering Spectroscopy (HS-LEIS, 0.3 nm depth analysis), High Resolution-X-ray Photoelectron Spectroscopy (HR-XPS, 1-3 nm depth analysis) and High Resolution-Raman Spectroscopy (HR-Raman, ∼1000 nm depth analysis). Additional information about the deeper corrosion layers, up to ∼300-1000 nm, was provided by dynamic HS-LEIS and HR-Raman spectroscopy. While not archeologically significant, the use of these coins of small commercial value provides data that is more representative of the weaker signals typically obtained from ancient corroded objects, which can be in stark contrast to pristine data often obtained from carefully prepared alloys of known composition. The oldest coins, from 225 to 214 BCE, possessed an outermost surface layer containing Cu2O, Na, Al, Pb, and adsorbed hydrocarbons, while the more recent coins, from 98 to 244 CE, contained Cu2O, Ag, N, F, Na, Al, S, Cl, and adsorbed hydrocarbons in similar corresponding surface layers. It thus appears that alloying with copper, even in small amounts, leads to the formation of an outer Cu2O layer. Depth profiling revealed the presence of K, Na, Cl, and S as key corrosion components for both sets of coins with S, most likely as Ag2S, concentrated towards the surface while the Cl, most likely as AgCl, penetrated deeper. Schema to understand the overall chemistry of the corrosion layers present on these silver alloy coins were developed from the equipment limitations encountered and are presented.

  17. Assessing the challenges of Fourier transform infrared spectroscopic analysis of blood serum.

    Science.gov (United States)

    Hughes, Caryn; Brown, Michael; Clemens, Graeme; Henderson, Alex; Monjardez, Geraldine; Clarke, Noel W; Gardner, Peter

    2014-04-01

    There are many approaches to measuring the infrared spectrum of a blood serum sample. Naturally, each approach will have both advantages and disadvantages. We report on the progress of the application of infrared spectroscopy in the field of blood serum analysis towards clinical application, with a focus on prostate cancer. In order to perform a high-powered study with clinical relevance, choosing the most suitable approach must undergo careful consideration. We review the possibilities of using different sample preparation methods and speculate upon the potential pitfalls of both transmission and attenuated total reflectance (ATR) techniques. Copyright © 2014 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

  18. Synthesis, spectroscopic characterization and thermogravimetric analysis of two series of substituted (metallo)tetraphenylporphyrins.

    Science.gov (United States)

    Al-Shewiki, Rasha K; Mende, Carola; Buschbeck, Roy; Siles, Pablo F; Schmidt, Oliver G; Rüffer, Tobias; Lang, Heinrich

    2017-01-01

    Subsequent treatment of H2TPP(CO2H)4 (tetra(p-carboxylic acid phenyl)porphyrin, 1) with an excess of oxalyl chloride and HNR2 afforded H2TPP(C(O)NR2)4 (R = Me, 2; iPr, 3) with yields exceeding 80%. The porphyrins 2 and 3 could be converted to the corresponding metalloporphyrins MTPP(C(O)NR2)4 (R = Me/iPr for M = Zn (2a, 3a); Cu (2b, 3b); Ni (2c, 3c); Co (2d, 3d)) by the addition of 3 equiv of anhydrous MCl2 (M = Zn, Cu, Ni, Co) to dimethylformamide solutions of 2 and 3 at elevated temperatures. Metalloporphyrins 2a-d and 3a-d were obtained in yields exceeding 60% and have been, as well as 2 and 3, characterized by elemental analysis, electrospray ionization mass spectrometry (ESIMS) and IR and UV-vis spectroscopy. Porphyrins 2, 2a-d and 3, 3a-d are not suitable for organic molecular beam deposition (OMBD), which is attributed to their comparatively low thermal stability as determined by thermogravimetric analysis (TG) of selected representatives.

  19. Photometric, Spectroscopic, and X-ray Analysis of the Cool Algol BD+05 706

    Science.gov (United States)

    Torres, G.; Mader, J.; Marschall, L. A.; Neuhaeuser, R.; Duffy, A. S.

    2000-12-01

    BD+05 706 is an example of a rare class of a dozen or so interacting binaries called ``cool Algols", in which both components of the system are late-type stars. By contrast, the ``classical Algols" are systems in which the star transfering mass is of late spectral type, but the mass gainer is much hotter. BD+05 706 was shown previously to be eclipsing (Marschall, Torres & Neuhaeuser 1998, BAAS, 30, 835). In this paper we report our complete analysis of BVRI light curves for the system obtained at Gettysburg College Observatory, together with spectroscopy from the Harvard-Smithsonian Center for Astrophysics reported previously (Torres, Neuhaeuser & Wichmann 1998, AJ, 115, 2028), and X-ray observations obtained with the ROSAT satellite. Our light curve analysis indicates the presence of spots, most likely on the more massive, active component (primary), which change from season to season. Our results confirm the semi-detached nature of the system, and combined with the spectroscopy they have allowed us to obtain the most precise absolute masses and radii for any object of this class. Our X-ray light curve for BD+05 706 shows the primary eclipse clearly, but no sign of a secondary eclipse, confirming that the primary is the active star. Strong X-ray flares are also visible.

  20. Isotope fractionation and spectroscopic analysis as an evidence of Cr(VI) reduction during biosorption.

    Science.gov (United States)

    Šillerová, Hana; Chrastný, Vladislav; Čadková, Eva; Komárek, Michael

    2014-01-01

    This work investigates the mechanisms behind Cr(VI) biosorption/reduction on three biomaterials (brewers draff, grape waste and synthetic humic acid). Coupled Cr isotope analysis with ICP-OES, XPS and SEM was tested as a novel approach to study the reduction of Cr(VI) by the biomaterials. The Cr(VI) biosorption process was accompanied with heavier Cr isotopes enrichment in the remaining Cr(VI) fraction. A significant fractionation of Cr stable isotopes was observed with no significant pH effect; δ(53)Cr of the remaining fraction ranged from 0.2‰ to 1.9‰ while δ(53)Cr of the product (sorbed Cr) ranged from -1.2‰ to -2.8‰. The Rayleigh fractionation model fitted well the measured data and Cr isotope analysis provides thus an efficient tool to quantify Cr(VI) reduction by different biomaterials. In general, the sorption/reduction potential of the three studied biomaterials decreased in the following order: grape waste>humic acids>brewers draff. Copyright © 2013 Elsevier Ltd. All rights reserved.

  1. Untargeted NMR Spectroscopic Analysis of the Metabolic Variety of New Apple Cultivars

    Directory of Open Access Journals (Sweden)

    Philipp Eisenmann

    2016-09-01

    Full Text Available Metabolome analyses by NMR spectroscopy can be used in quality control by generating unique fingerprints of different species. Hundreds of components and their variation between different samples can be analyzed in a few minutes/hours with high accuracy and low cost of sample preparation. Here, apple peel and pulp extracts of a variety of apple cultivars were studied to assess their suitability to discriminate between the different varieties. The cultivars comprised mainly newly bred varieties or ones that were brought onto the market in recent years. Multivariate analyses of peel and pulp extracts were able to unambiguously identify all cultivars, with peel extracts showing a higher discriminative power. The latter was increased if the highly concentrated sugar metabolites were omitted from the analysis. Whereas sugar concentrations lay within a narrow range, polyphenols, discussed as potential health promoting substances, and acids varied remarkably between the cultivars.

  2. Microscale Synthesis and Spectroscopic Analysis of Flutamide, an Antiandrogen Prostate Cancer Drug

    Science.gov (United States)

    Stabile, Ryan G.; Dicks, Andrew P.

    2003-12-01

    The microscale preparation of flutamide, a nonsteroidal antiandrogen prescribed as Eulexin for the treatment of prostate cancer is outlined. The synthesis involves N-acylation of a trisubstituted aromatic compound, 3-trifluoromethyl-4-nitroaniline. The procedure is easily adapted to generate structural analogues of flutamide. A significant feature is the curricular flexibility afforded by this experiment. The fundamental reaction is appropriate within an introductory organic laboratory course, demonstrating amine and acid halide reactivity. Functional group transformations can be observed by IR spectroscopy. 1H NMR spectra of reactant and products facilitate a thorough examination of shielding and deshielding effects and aromatic proton coupling. With more advanced students there exists the potential to discuss principles of retrosynthetic analysis, pharmaceutical synthesis, and structure activity relationships.

  3. Crystal chemistry and Moessbauer spectroscopic analysis of clays around Riyadh for brick industry

    Energy Technology Data Exchange (ETDEWEB)

    Khalil, Mutasim I., E-mail: mkhalil@ksu.edu.sa [King Saud University, Department of Chemistry, College of Science (Saudi Arabia)

    2013-04-15

    A total of 30 clay samples were collected from the area around Riyadh city, Saudi Arabia. A complete chemical analysis was carried out using different techniques. X-ray diffraction studies showed that the clay samples were mainly of the smectite group with traces of the kaolinite one. The samples studied were classified as nontronite clay minerals. One of the clay fraction has been studied by Moessbauer spectroscopy as raw clay fraction and after being fired at 950-1,000 Degree-Sign C. The Moessbauer spectra showed accessory iron compounds in the form of hematite and goethite. The structural iron contents disintegrate on firing transforming into magnetic iron oxide and a paramagnetic small particles iron oxide.

  4. Mass spectroscopic analysis of a plume induced by laser ablation of pyrolytic boron nitride

    CERN Document Server

    Chae, H B; Lee, I H; Park, S M

    1998-01-01

    The laser ablation of a pyrolytic boron nitride (pBN) target was investigated by time-of- flight quadrupole mass spectroscopy. According to the laser-correlated ion mass spectra, B sup + and B sub 2 sup + ions were produced, but neither N sup + , N sub 2 sup + , or BN sup + ions were observed at laser fluences below 1 J/cm sup 2. Instead, neutral N sub 2 molecules were found to be formed. The mean velocities and kinetic energies of the B sup + ions were obtained by time-of-flight analysis. Also, reactive laser ablation under a N sub 2 atmosphere was attempted by using a pulsed valve synchronized with the laser pulse.

  5. Spectroscopic and thermooxidative analysis of organic okra oil and seeds from Abelmoschus esculentus.

    Science.gov (United States)

    de Sousa Ferreira Soares, Geórgia; Gomes, Vinicius de Morais; Dos Reis Albuquerque, Anderson; Barbosa Dantas, Manoel; Rosenhain, Raul; de Souza, Antônio Gouveia; Persunh, Darlene Camati; Gadelha, Carlos Alberto de Almeida; Costa, Maria José de Carvalho; Gadelha, Tatiane Santi

    2012-01-01

    With changes in human consumption from animal fats to vegetable oils, the search for seed types, often from unconventional vegetable sources has grown. Research on the chemical composition of both seed and oil for Brazilian Okra in South America is still incipient. In this study, flour and oil from organic Okra seeds (Abelmoschus esculentus L Moench), grown in northeastern Brazil were analyzed. Similar to Okra varieties from the Middle East and Central America, Brazilian Okra has significant amounts of protein (22.14%), lipids (14.01%), and high amounts of unsaturated lipids (66.32%), especially the oleic (20.38%) and linoleic acids (44.48%). Oil analysis through PDSC revealed an oxidation temperature of 175.2 °C, which in combination with low amounts of peroxide, demonstrates its resistance to oxidation and favors its use for human consumption.

  6. Weak lensing and spectroscopic analysis of the nearby dissociative merging galaxy cluster Abell 3376

    Science.gov (United States)

    Monteiro-Oliveira, R.; Lima Neto, G. B.; Cypriano, E. S.; Machado, R. E. G.; Capelato, H. V.; Laganá, T. F.; Durret, F.; Bagchi, J.

    2017-07-01

    The galaxy cluster Abell 3376 is a nearby (\\bar{z}=0.046) dissociative merging cluster surrounded by two prominent radio relics and showing an X-ray comet-like morphology. The merger system is comprised of the subclusters A3376W and A3376E. Based on new deep multiwavelength large-field images and published redshifts, we bring new insights about the history of this merger. Despite the difficulty of applying the weak lensing technique at such low redshift, we successfully recovered the mass distribution in the cluster field. Moreover, with the application of a two-body model, we have addressed the dynamics of this merging system. We have found the individual masses of M_{200}^W=3.0_{-1.7}^{+1.3}× 10^{14} M⊙ and M_{200}^E=0.9_{-0.8}^{+0.5}× 10^{14} M⊙. The cometary-shaped X-ray distribution shows only one peak spatially coincident with both eastern BCG and the A3376E mass peak whereas the gas content of A3376W seems to be stripped out. Our data allowed us to confirm the existence of a third subcluster located at the north, 1147 ± 62 kpc apart from the neighbour subcluster A3376E and having a mass M_{200}^N=1.4_{-1.0}^{+0.7}× 10^{14} M⊙. From our dynamical analysis, we found the merging is taking place very close to the plane of the sky, with the merger axis just 10° ± 11° from it. The application of a two-body analysis code showed that the merging cluster is seen 0.9_{-0.3}^{+0.2} Gyr after the pericentric passage and it is currently going to the point of maximum separation between the subclusters.

  7. XANES spectroscopic analysis of phosphorus speciation in alum-amended poultry litter.

    Science.gov (United States)

    Seiter, Jennifer M; Staats-Borda, Kristin E; Ginder-Vogel, Matthew; Sparks, Donald L

    2008-01-01

    Aluminum sulfate (alum; Al(2)(SO(4))(3).14H(2)O) is used as a chemical treatment of poultry litter to reduce the solubility and release of phosphate, thereby minimizing the impacts on adjacent aquatic ecosystems when poultry litter is land applied as a crop fertilizer. The objective of this study was to determine, through the use of X-ray absorption near edge structure (XANES) spectroscopy and sequential extraction, how alum amendments alter P distribution and solid-state speciation within the poultry litter system. Our results indicate that traditional sequential fractionation procedures may not account for variability in P speciation in heterogeneous animal manures. Analysis shows that NaOH-extracted P in alum amended litters is predominantly organic ( approximately 80%), whereas in the control samples, >60% of NaOH-extracted P was inorganic P. Linear least squares fitting (LLSF) analysis of spectra collected of sequentially extracted litters showed that the P is present in inorganic (P sorbed on Al oxides, calcium phosphates) and organic forms (phytic acid, polyphosphates, and monoesters) in alum- and non-alum-amended poultry litter. When determining land application rates of poultry litter, all of these compounds must be considered, especially organic P. Results of the sequential extractions in conjunction with LLSF suggest that no P species is completely removed by a single extractant. Rather, there is a continuum of removal as extractant strength increases. Overall, alum-amended litters exhibited higher proportions of Al-bound P species and phytic acid, whereas untreated samples contained Ca-P minerals and organic P compounds. This study provides in situ information about P speciation in the poultry litter solid and about P availability in alum- and non-alum-treated poultry litter that will dictate P losses to ground and surface water systems.

  8. SAXS and other spectroscopic analysis of 12S cruciferin isolated from the seeds of Brassica nigra

    Science.gov (United States)

    Khaliq, Binish; Falke, Sven; Negm, Amr; Buck, Friedrich; Munawar, Aisha; Saqib, Maria; Mahmood, Seema; Ahmad, Malik Shoaib; Betzel, Christian; Akrem, Ahmed

    2017-06-01

    Oilseeds of the plant family Brassicaceae are important for providing both lipid and protein contents to human nutrition. Cruciferins (12S globulins) are seed storage proteins, which are getting attention due to their allergenic and pathogenicity related nature. This study describes the purification and characterization of a trimeric (∼190 kDa) cruciferin protein from the seeds of Brassica nigra (L.). Cruciferin was first partially purified by ammonium sulfate precipitation (30% saturation constant) and further purified by size exclusion chromatography. The N-terminal amino-acid sequence analysis showed 82% sequence homology with cruciferin from Arabidopsis thaliana. The 50-55 kDa monomeric cruciferin produced multiple bands of two major molecular weight ranges (α-polypeptides of 28-32 kDa and β-polypeptides of 17-20 kDa) under reduced conditions of SDS-PAGE. The 2D gel electrophoretic analysis showed the further separation of the bands into their isoforms with major pI ranges between 5.7 and 8.0 (α-polypeptides) and 5.5-8.5 (β-polypeptides). The Dynamic Light Scattering (DLS) showed the monodisperse nature of the cruciferin with hydrodynamic radius of 5.8 ± 0.1 nm confirming the trimeric nature of the protein. The Circular Dichroism (CD) spectra showed both α-helices and β-sheets in the native conformation of the trimeric protein. The pure cruciferin protein (40 mg/ml) was successfully crystallized; however, the crystals diffracted only to low resolution data (8 Å). Small-angle x-ray scattering (SAXS) was applied to gain insights into the three-dimensional structure in solution. SAXS showed that the radius of gyration is 4.24 ± 0.25 nm and confirmed the nearly globular shape. The SAXS based ab initio dummy model of B. nigra cruciferin was compared with 11S globulins (PDB ID: pdb:3KGL)

  9. Comments on cognitive science in the experimental analysis of behavior.

    Science.gov (United States)

    Morris, E K; Higgins, S T; Bickel, W K

    1982-01-01

    Arguments are increasingly being made for the inclusion of cognitive science in the experimental analysis of behavior (TEAB). These arguments are described, and a critical analysis of them is presented, especially in regards to the logic of objective inference and the renewed use of cognitive intervening variables. In addition, one particular defining feature of cognitive processes (i.e., the absence of an immediate controlling stimulus) is described, along with alternative points of view stressing molar-molecular levels of analysis and historical causation. Finally, comments are made on the use of cognitive concepts and language in the behavioral sciences. On all of these issues, counter-arguments are based on available material in behavior analysis metatheory, concepts, and experimental practices.

  10. Parametric and experimental analysis using a power flow approach

    Science.gov (United States)

    Cuschieri, J. M.

    1990-01-01

    A structural power flow approach for the analysis of structure-borne transmission of vibrations is used to analyze the influence of structural parameters on transmitted power. The parametric analysis is also performed using the Statistical Energy Analysis approach and the results are compared with those obtained using the power flow approach. The advantages of structural power flow analysis are demonstrated by comparing the type of results that are obtained by the two analytical methods. Also, to demonstrate that the power flow results represent a direct physical parameter that can be measured on a typical structure, an experimental study of structural power flow is presented. This experimental study presents results for an L shaped beam for which an available solution was already obtained. Various methods to measure vibrational power flow are compared to study their advantages and disadvantages.

  11. Experimental modal analysis of an electric locomotive body

    Directory of Open Access Journals (Sweden)

    Manea Ion

    2017-01-01

    Full Text Available The study of the structural dynamics is essential for understanding and assessing of any engineering product performance, knowledge of dynamic structural response being fundamental to ensuring a sustainable and safe product functioning. From all techniques for structural response assessment, the experimental modal analysis (EMA provides one of the most comprehensive tools for collecting the experimental data, relevant for structure investigation and assessing of the structural response under normal or imposed operating conditions. Once identified the structure in terms of modal model, it can begin to its optimization to face new challenges or functioning tasks. The article presents an experimental modal analysis application, performed on a LEMA 6000kW electric locomotive body on the production cycle of SC Softronic Craiova. The application was made to validate the dynamic finite elements model realised in order to certify the crashworthiness locomotive design and to evaluate the body interaction with bogie and track to avoid the locomotive structural resonance phenomena.

  12. Use of Near-Infrared Spectroscopic Analysis of Second Trimester Amniotic Fluid to Assess Preterm Births

    Directory of Open Access Journals (Sweden)

    Kristin M. Power

    2011-01-01

    Full Text Available This pilot study investigated the possibility that metabolomic differences exist in second trimester of women delivering at term (≥37 weeks, n=216 and preterm (≤35 weeks, n=11. For this retrospective study, biobanked AF samples underwent near-infrared (NIR spectral analysis using wavelengths from 700 to 1050 nm. Spectral data was compressed then optimized by multilinear regression to create a calibration model. The resultant model was able to classify term and preterm births based on differing AF metabolomic profiles with a sensitivity and specificity of 100%. When groups were classified using a prematurity index (PI, there was a statistical difference (P<0.001 between the predicted preterm group (PI 0.77±0.08 and the term group (PI 1.00±0.02. In conclusion, the 2nd trimester AF samples showed distinct differences in metabolomic profiles between patients delivering preterm as compared to those at term in functional groups related to proteins, carbohydrates, fats, polyols, and water.

  13. Oxidation state of uranium in metamict and annealed zircon: near-infrared spectroscopic quantitative analysis

    CERN Document Server

    Zhang Ming; Ewing, R C

    2003-01-01

    Radiation and thermally induced changes in the oxidation state of uranium in metamict zircon have been systematically analysed, for the first time, using polarized near-infrared spectroscopy. The results showed that in damaged zircon U ions in crystalline domains exhibited relatively sharp, anisotropic signals from tetravalent and pentavalent U ions in crystalline domains (U sub c sub r sub y sub s sub t sub a sub l sup 4 sup + and U sub c sub r sub y sub s sub t sub a sub l sup 5 sup +). The linewidths and peak positions of the 4834 cm sup - sup 1 band (U sub c sub r sub y sub s sub t sub a sub l sup 4 sup + , E || c) and the 6668 cm sup - sup 1 band (U sub c sub r sub y sub s sub t sub a sub l sup 5 sup + , E perp. c) are a non-linear function of the self-radiation dose. They reach nearly constant values at doses greater than approx 3.5 x 10 sup 1 sup 8 alpha-events g sup - sup 1. Quantitative analysis of U sub c sub r sub y sub s sub t sub a sub l sup 4 sup + and U sub c sub r sub y sub s sub t sub a sub l...

  14. Differentiation and identification of filamentous fungi by high-throughput FTIR spectroscopic analysis of mycelia.

    Science.gov (United States)

    Lecellier, A; Mounier, J; Gaydou, V; Castrec, L; Barbier, G; Ablain, W; Manfait, M; Toubas, D; Sockalingum, G D

    2014-01-03

    Routine identification of fungi based on phenotypic and genotypic methods can be fastidious and time-consuming. In this context, there is a constant need for new approaches allowing the rapid identification of molds. Fourier-transform infrared (FTIR) spectroscopy appears as such an indicated method. The objective of this work was to evaluate the potential of FTIR spectroscopy for an early differentiation and identification of filamentous fungi. One hundred and thirty-one strains identified using DNA sequencing, were analyzed using FTIR spectroscopy of the mycelia obtained after a reduced culture time of 48 h compared to current conventional methods. Partial least square discriminant analysis was used as a chemometric method to analyze the spectral data and for identification of the fungal strains from the phylum to the species level. Calibration models were constructed using 106 strains pertaining to 14 different genera and 32 species and were used to identify 25 fungal strains in a blind manner. Identification levels of 98.97% and 98.77% achieved were correctly assigned to the genus and species levels respectively. FTIR spectroscopy with its high discriminating power and rapidity therefore shows strong promise for routine fungal identification. Upgrading of our database is ongoing to test the technique's robustness. © 2013.

  15. A Combined Raman Spectroscopic and Thermogravimetric Analysis Study on Oxidation of Coal with Different Ranks

    Directory of Open Access Journals (Sweden)

    Weiqing Zhang

    2015-01-01

    Full Text Available Raman spectroscopy and nonisothermal thermogravimetric analysis (TGA measurements have been reported for different rank coals (lignite, bituminous coal, and anthracite and the relationship between the measurements was examined. It was found that the Raman spectra parameters can be used to characterize structure changes in the different rank coals, such as the band area ratios based on the curve-fitted results. Higher ranked coal was found to have higher values of IGR/IAll and IG+GR/IAll but lower values of ID/I(G+GR, IDL/I(G+GR, IS+SL/I(G+GR, and I(GL+GL'/I(G+GR. The oxidation properties of the coal samples were characterized by the reactivity indexes Tig, T20%, and Tmax from TGA data which were found to correlate well with the band area ratios of IGR/IAll, IG+GR/IAll, and IS+SL/I(G+GR. Based on these correlations, the Raman band area ratios were found to correlate with the oxidation activity of coal providing additional structural information which can be used to understand the changes in the TGA measurements.

  16. ESCA studies of the surface chemistry of lunar fines. [Electron Spectroscopic Chemical Analysis

    Science.gov (United States)

    Housley, R. M.; Grant, R. W.

    1976-01-01

    The paper presents an ESCA analysis based on the use of a synthetic lunar-glass standard that allows determination of the surface composition of lunar samples with an accuracy that appears to be better than 10% of the amount present for all major elements except Ti. It is found that, on the average, grain surfaces in the lunar fines samples 10084 and 15301 are strongly enriched in Si, moderately enriched in Fe, moderately depleted in Al and Ca, and strongly depleted in Mg. This pattern could not be produced by the deposition of any expected meteoritic vapor. Neither could it be produced by simple inverse-mass-dependent element loss during sputtering. It is suggested that at least part of the pattern may be a simple consequence of agglutinate glass formation in the fines since there is some evidence that Si can become enriched on the surface of silicate melts. These results do not support the strong enrichments in Fe on grain surfaces reported from Auger studies.

  17. Problems with the quantitative spectroscopic analysis of oxygen rich Czech coals

    Energy Technology Data Exchange (ETDEWEB)

    Pavlikova, H.; Machovic, V.; Cerny, J. [Inst. of Chemical Technology, Prague (Czechoslovakia); Sebestova, E. [Inst. of Rock Structure and Mechanics, Prague (Czechoslovakia)

    1995-12-01

    Solid state NMR and FTIR spectroscopies are two main methods used for the structural analysis of coals and their various products. Obtaining quantitative parameters from coals, such as arornaticity (f{sub a}) by the above mentioned methods can be a rather difficult task. Coal samples of various rank were chosen for the quantitative NMR, FTIR and EPR analyses. The aromaticity was obtained by the FTIR, {sup 13}C CP/MAS and SP/MAS NMR experiments. The content of radicals and saturation characteristics of coals were measured by EPR spectroscopy. The following problems have been discussed: 1. The relationship between the amount of free radicals (N{sub g}) and f{sub a} by NMR. 2. The f{sub a} obtained by solid state NMR and FTIR spectroscopies. 3. The differences between the f{sub a} measured by CP and SP/NMR experiments. 4. The relationship between the content of oxygen groups and the saturation responses of coals. The reliability of our results was checked by measuring the structural parameters of Argonne premium coals.

  18. Spectroscopic Analysis of Heterogeneous Biocatalysts for Biodiesel Production from Expired Sunflower Cooking Oil

    Directory of Open Access Journals (Sweden)

    Enoch Wembabazi

    2015-01-01

    Full Text Available The study characterized heterogeneous biocatalyst synthesized from sucrose, saw dust, and chicken egg shells using Fourier Transform Infrared (FTIR spectroscopy coupled with Attenuated Total Reflectance (ATR technique. Acidic sulphonate (–SO3H groups were more visible in the spectrum generated for carbonized and sulphonated sucrose than in carbonized and sulphonated saw dust. This was highlighted further by the significantly higher conversion percentage achieved for sulphonated sucrose (62.5% than sulphonated saw dust (46.6% during esterification of expired sunflower oil (p=0.05. The spectra for calcinated egg shells also showed that the most active form of calcium oxide was produced at calcination temperature of 1000°C. This was confirmed in the single-step transesterification reaction in which calcium oxide generated at 1000°C yielded the highest biodiesel (87.8% from expired sunflower oil. The study further demonstrated the versatility of the FTIR technique in qualitative analysis of biodiesel and regular diesel by confirming the presence of specific characteristic peaks of diagnostic importance. These findings therefore highlight the potential of FTIR-ATR as an inexpensive, fast, and accurate diagnostic means for easy identification and characterization of different materials and products.

  19. Pyrene conjugation and spectroscopic analysis of hydroxypropyl methylcellulose compounds successfully demonstrated a local dielectric difference associated with in vivo anti-prion activity.

    Directory of Open Access Journals (Sweden)

    Kenta Teruya

    Full Text Available Our previous study on prion-infected rodents revealed that hydroxypropyl methylcellulose compounds (HPMCs with different molecular weights but similar composition and degree of substitution have different levels of long-lasting anti-prion activity. In this study, we searched these HPMCs for a parameter specifically associated with in vivo anti-prion activity by analyzing in vitro chemical properties and in vivo tissue distributions. Infrared spectroscopic and thermal analyses revealed no differences among HPMCs, whereas pyrene conjugation and spectroscopic analysis revealed that the fluorescence intensity ratio of peak III/peak I correlated with anti-prion activity. This correlation was more clearly demonstrated in the anti-prion activity of the 1-year pre-infection treatment than that of the immediate post-infection treatment. In addition, the intensity ratio of peak III/peak I negatively correlated with the macrophage uptake level of HPMCs in our previous study. However, the in vivo distribution pattern was apparently not associated with anti-prion activity and was different in the representative tissues. These findings suggest that pyrene conjugation and spectroscopic analysis are powerful methods to successfully demonstrate local dielectric differences in HPMCs and provide a feasible parameter denoting the long-lasting anti-prion activity of HPMCs in vivo.

  20. Spectroscopic ellipsometry for analysis of polycrystalline thin-film photovoltaic devices and prediction of external quantum efficiency

    Science.gov (United States)

    Ibdah, Abdel-Rahman; Koirala, Prakash; Aryal, Puruswottam; Pradhan, Puja; Marsillac, Sylvain; Rockett, Angus A.; Podraza, Nikolas J.; Collins, Robert W.

    2017-11-01

    Complete polycrystalline thin-film photovoltaic (PV) devices employing CuIn1-xGaxSe2/CdS and CdS/CdTe heterojunctions have been studied by ex situ spectroscopic ellipsometry (SE). In this study, layer thicknesses have been extracted along with photon energy independent parameters such as compositions that describe the dielectric function spectra ε(E) of the individual layers. For accurate ex situ SE analysis of these PV devices, a database of ε(E) spectra is required for all thin film component materials used in each of the two absorber technologies. When possible, database measurements are performed by applying SE in situ immediately after deposition of the thin film materials and after cooling to room temperature in order to avoid oxidation and surface contamination. Determination of ε(E) from the resulting in situ SE data requires structural information that can be obtained from analysis of SE data acquired in real time during the deposition process. From the results of ex situ analysis of the complete CuIn1-xGaxSe2 (CIGS) and CdTe PV devices, the deduced layer thicknesses in combination with the parameters describing ε(E) can be employed in further studies that simulate the external quantum efficiency (EQE) spectra of the devices. These simulations have been performed here by assuming that all electron-hole pairs generated within the active layers, i.e. layers incorporating a dominant absorber component (either CIGS or CdTe), are separated and collected. The active layers may include not only the bulk absorber but also window and back contact interface layers, and individual current contributions from these layers have been determined in the simulations. In addition, the ex situ SE analysis results enable calculation of the absorbance spectra for the inactive layers and the overall reflectance spectra, which lead to quantification of all optical losses in terms of a current density deficit. Mapping SE can be performed given the high speed of multichannel

  1. Experimental Modal Analysis on Vibrations in the Building Construction

    OpenAIRE

    成瀬, 治興; 佐野, 泰之; 北畠, 弘基

    1996-01-01

    This paper describes some results of vibration propagation characteristics of two rooms next door to each other in the actual building construction (including floor, walls, and upstairfloor) by experimental modal analysis. In addition, we investigate about vibration response of measuring points by forced response and sensitivity analysis. The results are summarized as follows. The vibration of lower modes gives larger effect to vibration propagation characteristics of building construction th...

  2. Mathematical Models and the Experimental Analysis of Behavior

    Science.gov (United States)

    Mazur, James E.

    2006-01-01

    The use of mathematical models in the experimental analysis of behavior has increased over the years, and they offer several advantages. Mathematical models require theorists to be precise and unambiguous, often allowing comparisons of competing theories that sound similar when stated in words. Sometimes different mathematical models may make…

  3. The "Journal of the Experimental Analysis of Behavior" at Fifty

    Science.gov (United States)

    Laties, Victor G.

    2008-01-01

    The "Journal of the Experimental Analysis of Behavior" was founded in 1958 by a group of male psychologists, mainly from the northeastern USA and connected with either Harvard or Columbia. Fifty years later about 20% of both editors and authors reside outside this country and almost the same proportion is women. Other changes in the…

  4. Application of covariance analysis to feed/ ration experimental data ...

    African Journals Online (AJOL)

    Correlation and Regression analyses were used to adjust for the covariate – initial weight of the experimental birds. The Fisher's F statistic for the straight forward Analysis of Variance (ANOVA) showed significant differences among the rations. With the ANOVA, the calculated F statistic was 4.025, with a probability of 0.0149.

  5. Experimental and mechanical analysis of cement–nanotube ...

    Indian Academy of Sciences (India)

    Carbon nanotubes; cement; nanocomposites; finite-element method; modal analysis. 1. Introduction Researchers have attempted to estimate the mechanical properties of multi- and single-walled nanotubes (MWNTs and SWNTs, respectively) in manyways, including experimental, molecular dynamics (MD) and elastic ...

  6. Experimental bifurcation analysis of an impact oscillator – Determining stability

    DEFF Research Database (Denmark)

    Bureau, Emil; Schilder, Frank; Elmegård, Michael

    2014-01-01

    We propose and investigate three different methods for assessing stability of dynamical equilibrium states during experimental bifurcation analysis, using a control-based continuation method. The idea is to modify or turn off the control at an equilibrium state and study the resulting behavior. A...

  7. An Application of Brief Experimental Analysis with Early Writing

    Science.gov (United States)

    Parker, David C.; Dickey, Bradley N.; Burns, Matthew K.; McMaster, Kristen L.

    2012-01-01

    Students' poor performance on national assessments of writing suggests that educators need effective approaches to assess and intervene with writing problems. Brief experimental analysis (BEA) has supporting evidence for identifying interventions in reading, but little research has investigated BEA with writing. Early writing is an especially…

  8. Knowledge Management for the Analysis of Complex Experimentation.

    Science.gov (United States)

    Maule, R.; Schacher, G.; Gallup, S.

    2002-01-01

    Describes a knowledge management system that was developed to help provide structure for dynamic and static data and to aid in the analysis of complex experimentation. Topics include quantitative and qualitative data; mining operations using artificial intelligence techniques; information architecture of the system; and transforming data into…

  9. Analyzing Math-to-Mastery through Brief Experimental Analysis

    Science.gov (United States)

    Everett, Gregory E.; Swift, Honora S.; McKenney, Elizabeth L. W.; Jewell, Jeremy D.

    2016-01-01

    The current study evaluated the effectiveness of individualized math-to-mastery (MTM) interventions, selected though brief experimental analysis (BEA), at increasing math fluency skills for three elementary-aged females. As MTM has only been investigated as a multicomponent intervention, the present study utilized BEA to identify those specific…

  10. Experimental Data and Geometric Analysis Repository-EDGAR

    NARCIS (Netherlands)

    Aras, K.; Good, W.; Tate, J.; Burton, B.; Brooks, D.; Coll-Font, J.; Doessel, O.; Schulze, W.; Potyagaylo, D.; Wang, L.; Dam, P.M. van; MacLeod, R.

    2015-01-01

    INTRODUCTION: The "Experimental Data and Geometric Analysis Repository", or EDGAR is an Internet-based archive of curated data that are freely distributed to the international research community for the application and validation of electrocardiographic imaging (ECGI) techniques. The EDGAR project

  11. Nucleic acid binding properties of allicin: spectroscopic analysis and estimation of anti-tumor potential.

    Science.gov (United States)

    Tyagi, Gunjan; Pradhan, Shrikant; Srivastava, Tapasya; Mehrotra, Ranjana

    2014-01-01

    Allicin has received much attention due to its anti-proliferative activity and not-well elucidated underlying mechanism of action. This work focuses towards determining the cellular toxicity of allicin and understanding its interaction with nucleic acid at molecular level. MTT assay was used to assess the cell viability of A549 lung cancer cells against allicin. Fourier transform infrared (FTIR) and UV-visible spectroscopy were used to study the binding parameters of nucleic acid-allicin interaction. Allicin inhibits the proliferation of cancer cells in a concentration dependent manner. FTIR spectroscopy exhibited that allicin binds preferentially to minor groove of DNA via thymine base. Analysis of tRNA allicin complex has also revealed that allicin binds primarily through nitrogenous bases. Some amount of external binding with phosphate backbone was also observed for both DNA and RNA. UV visible spectra of both DNA allicin and RNA allicin complexes showed hypochromic shift with an estimated binding constant of 1.2×10(4)M(-1) for DNA and 1.06×10(3)M(-1)for RNA binding. No major transition from the B-form of DNA and A-form of RNA is observed after their interaction with allicin. The results demonstrated that allicin treatment inhibited the proliferation of A549 cells in a dose-dependent manner. Biophysical outcomes are suggestive of base binding and helix contraction of nucleic acid structure upon binding with allicin. The results describe cytotoxic potential of allicin and its binding properties with cellular nucleic acid, which could be helpful in deciphering the complete mechanism of cell death exerted by allicin. © 2013.

  12. NMR spectroscopic analysis of exopolysaccharides produced by Leuconostoc citreum and Weissella confusa.

    Science.gov (United States)

    Maina, Ndegwa Henry; Tenkanen, Maija; Maaheimo, Hannu; Juvonen, Riikka; Virkki, Liisa

    2008-07-07

    Dextrans are the main exopolysaccharides produced by Leuconostoc species. Other dextran-producing lactic acid bacteria include Streptococci, Lactobacilli, and Weissella species. Commercial production and structural analysis has focused mainly on dextrans from Leuconostoc species, particularly on Leuconostoc mesenteroides strains. In this study, we used NMR spectroscopy techniques to analyze the structures of dextrans produced by Leuconostoc citreum E497 and Weissella confusa E392. The dextrans were compared to that of L. mesenteroides B512F produced under the same conditions. Generally, W. confusa E392 showed better growth and produced more EPS than did L. citreum E497 and L. mesenteroides B512F. Both L. citreum E497 and W. confusa E392 produced a class 1 dextran. Dextran from L. citreum E497 contained about 11% alpha-(1-->2) and about 3.5% alpha-(1-->3)-linked branches whereas dextran from W. confusa E392 was linear with only a few (2.7%) alpha-(1-->3)-linked branches. Dextran from W. confusa E392 was found to be more linear than that of L. mesenteroides B512F, which, according to the present study, contained about 4.1% alpha-(1-->3)-linked branches. Functionality, whether physiological or technological, depends on the structure of the polysaccharide. Dextran from L. citreum E497 may be useful as a source of prebiotic gluco-oligosaccharides with alpha-(1-->2)-linked branches, whereas W. confusa E392 could be a suitable alternative to widely used L. mesenteroides B512F in the production of linear dextran.

  13. Principles of Experimental Design for Big Data Analysis.

    Science.gov (United States)

    Drovandi, Christopher C; Holmes, Christopher; McGree, James M; Mengersen, Kerrie; Richardson, Sylvia; Ryan, Elizabeth G

    2017-08-01

    Big Datasets are endemic, but are often notoriously difficult to analyse because of their size, heterogeneity and quality. The purpose of this paper is to open a discourse on the potential for modern decision theoretic optimal experimental design methods, which by their very nature have traditionally been applied prospectively, to improve the analysis of Big Data through retrospective designed sampling in order to answer particular questions of interest. By appealing to a range of examples, it is suggested that this perspective on Big Data modelling and analysis has the potential for wide generality and advantageous inferential and computational properties. We highlight current hurdles and open research questions surrounding efficient computational optimisation in using retrospective designs, and in part this paper is a call to the optimisation and experimental design communities to work together in the field of Big Data analysis.

  14. Principles of Experimental Design for Big Data Analysis

    Science.gov (United States)

    Drovandi, Christopher C; Holmes, Christopher; McGree, James M; Mengersen, Kerrie; Richardson, Sylvia; Ryan, Elizabeth G

    2016-01-01

    Big Datasets are endemic, but are often notoriously difficult to analyse because of their size, heterogeneity and quality. The purpose of this paper is to open a discourse on the potential for modern decision theoretic optimal experimental design methods, which by their very nature have traditionally been applied prospectively, to improve the analysis of Big Data through retrospective designed sampling in order to answer particular questions of interest. By appealing to a range of examples, it is suggested that this perspective on Big Data modelling and analysis has the potential for wide generality and advantageous inferential and computational properties. We highlight current hurdles and open research questions surrounding efficient computational optimisation in using retrospective designs, and in part this paper is a call to the optimisation and experimental design communities to work together in the field of Big Data analysis. PMID:28883686

  15. An Experimental Metagenome Data Management and AnalysisSystem

    Energy Technology Data Exchange (ETDEWEB)

    Markowitz, Victor M.; Korzeniewski, Frank; Palaniappan, Krishna; Szeto, Ernest; Ivanova, Natalia N.; Kyrpides, Nikos C.; Hugenholtz, Philip

    2006-03-01

    The application of shotgun sequencing to environmental samples has revealed a new universe of microbial community genomes (metagenomes) involving previously uncultured organisms. Metagenome analysis, which is expected to provide a comprehensive picture of the gene functions and metabolic capacity of microbial community, needs to be conducted in the context of a comprehensive data management and analysis system. We present in this paper IMG/M, an experimental metagenome data management and analysis system that is based on the Integrated Microbial Genomes (IMG) system. IMG/M provides tools and viewers for analyzing both metagenomes and isolate genomes individually or in a comparative context.

  16. Analysis Of The ATV1 Re-Entry Using Near-UV Spectroscopic Data From The ESA/NASA Multi-Instrument Aircraft Observation Campaign

    Science.gov (United States)

    Lohle, Stefan; Marynowski, Thomas; Knapp, Andreas; Wernitz, Ricarda; Lips, Tobias

    2011-05-01

    The first Automated Transfer Vehicle (ATV1) named Jules Verne was launched in March 2009 to carry over seven tons of experiments, fuel, water, food and other supplies to the International Space Station (ISS) orbiting at about 350 km. Attached to the ISS, it served as an extension to the space station, giving extra space for the six astronauts and cosmonauts who will ultimately form the permanent ISS Crew. On September 29, 2009, a controlled de-orbit maneuver lead the spacecraft to enter the Earth's atmosphere over the south pacific ocean. The following destructive re-entry was observed by two aircraft equipped with a wide variety of imaging and spectroscopic instruments. In this paper, we present quantitative results from the near-UV spectroscopic measurements acquired aboard an experimental DC-8 aircraft operated by NASA. The wavelength range of observation allows a determination of temperatures from radiation and the investigation of atomic radiation with respect to the identification of the destructive process. Furthermore, the excitation temperatures of chromium give an insight into the explosive events occurring during re-entry. Analysing the continuum of the measured spectra, the Planck radiation temperature is fitted to the data. These temperatures indicate that most of the radiating parts are titanium alloys, i.e. the outer structure of ATV1. All results within this paper are compared to a simulated break-up scenario and related to basic results from other experimenters which allows drawing an overall scenario for this destructive re-entry.

  17. A Course in Heterogeneous Catalysis: Principles, Practice, and Modern Experimental Techniques.

    Science.gov (United States)

    Wolf, Eduardo E.

    1981-01-01

    Outlines a multidisciplinary course which comprises fundamental, practical, and experimental aspects of heterogeneous catalysis. The course structure is a combination of lectures and demonstrations dealing with the use of spectroscopic techniques for surface analysis. (SK)

  18. Stiffness analysis and experimental validation of robotic systems

    Science.gov (United States)

    Carbone, Giuseppe

    2011-06-01

    Stiffness can be considered of primary importance in order to guarantee the successful use of any robotic system for a given task. Therefore, this paper proposes procedures for carrying out both numerical and experimental estimations of stiffness performance for multibody robotic systems. The proposed numerical procedure is based on models with lumped parameters for deriving the Cartesian stiffness matrix. Stiffness performance indices are also proposed for comparing stiffness performance. Then, an experimental procedure for the evaluation stiffness performance is proposed as based on a new measuring system named as Milli-CATRASYS (Milli Cassino Tracking System) and on a trilateration technique. Cases of study are reported to show the soundness and engineering feasibility of both the proposed numerical formulation for stiffness analysis and experimental validation of stiffness performance.

  19. Investigation of ferrocement channels using experimental and finite element analysis

    Directory of Open Access Journals (Sweden)

    Hamid Eskandari

    2015-12-01

    Full Text Available It is necessary to design and calculate tensile reinforcement for ferrocement channels with various spans used in different structures such as rural houses and mosques. However, such analysis is challenging due to the application of different types of wire meshes, dissimilar tensile and compressive reinforcement, and mechanical properties of the mortar. The present study provided an experimental sample to assess deflection in a standard ferrocement channel (span: 4.5 m; width: 70 cm. The Abaqus Unified finite element analysis (FEA has been also used to model the ferrocement channel by various system supports and beam spans. The obtained results indicated the acceptable accuracy of FE simulations in the estimation of experimental values. Such models can thus be used as quick, simple, and inexpensive methods to calculate the optimal deflection of ferrocement channels for various spans and sizes of tensile reinforcement.

  20. SiSn diodes: Theoretical analysis and experimental verification

    KAUST Repository

    Hussain, Aftab M.

    2015-08-24

    We report a theoretical analysis and experimental verification of change in band gap of silicon lattice due to the incorporation of tin (Sn). We formed SiSn ultra-thin film on the top surface of a 4 in. silicon wafer using thermal diffusion of Sn. We report a reduction of 0.1 V in the average built-in potential, and a reduction of 0.2 V in the average reverse bias breakdown voltage, as measured across the substrate. These reductions indicate that the band gap of the silicon lattice has been reduced due to the incorporation of Sn, as expected from the theoretical analysis. We report the experimentally calculated band gap of SiSn to be 1.11 ± 0.09 eV. This low-cost, CMOS compatible, and scalable process offers a unique opportunity to tune the band gap of silicon for specific applications.

  1. EXPERIMENTAL ANALYSIS OF THE CHARACTERISTIC PERFORMANCE OF STANDALONE PHOTOVOLTAIC SYSTEM

    OpenAIRE

    Birendra Kishore; Anirban Nandy*; O. P. Pandey

    2016-01-01

    This paper demonstrates an insight solar PV Stand Alone system which is a practical model with a halogen light source. At different situations the performance of solar PV cells are analyzed. The system produces power with depending on the change in halogen light intensity & temperature. A theoretical & experimental analysis of the PV cell can be achieved. In this paper the I-V & P-V characteristic of the solar photovoltaic cells with changes in temperature and isolation have been ...

  2. A factorial analysis experimentation of inappropriate waste disposal

    OpenAIRE

    S. A. Oke, K. O. Awofeso

    2006-01-01

    This paper presents a statistical approach to estimating the effects of psychological factors on humans due to inappropriate waste disposal in the environment. Factorial experimental analysis is combined with the concepts of transition matrix and steady state conditions. An adequate understanding into the statistical quantification of the waste disposal concept would aid policy makers in effective decision making and the proper control of environment. The feasibility of developing statistical...

  3. An approach to the analysis of SDSS spectroscopic outliers based on self-organizing maps. Designing the outlier analysis software package for the next Gaia survey

    Science.gov (United States)

    Fustes, D.; Manteiga, M.; Dafonte, C.; Arcay, B.; Ulla, A.; Smith, K.; Borrachero, R.; Sordo, R.

    2013-11-01

    Aims: A new method applied to the segmentation and further analysis of the outliers resulting from the classification of astronomical objects in large databases is discussed. The method is being used in the framework of the Gaia satellite Data Processing and Analysis Consortium (DPAC) activities to prepare automated software tools that will be used to derive basic astrophysical information that is to be included in final Gaia archive. Methods: Our algorithm has been tested by means of simulated Gaia spectrophotometry, which is based on SDSS observations and theoretical spectral libraries covering a wide sample of astronomical objects. Self-organizing maps networks are used to organize the information in clusters of objects, as homogeneously as possible according to their spectral energy distributions, and to project them onto a 2D grid where the data structure can be visualized. Results: We demonstrate the usefulness of the method by analyzing the spectra that were rejected by the SDSS spectroscopic classification pipeline and thus classified as "UNKNOWN". First, our method can help distinguish between astrophysical objects and instrumental artifacts. Additionally, the application of our algorithm to SDSS objects of unknown nature has allowed us to identify classes of objects with similar astrophysical natures. In addition, the method allows for the potential discovery of hundreds of new objects, such as white dwarfs and quasars. Therefore, the proposed method is shown to be very promising for data exploration and knowledge discovery in very large astronomical databases, such as the archive from the upcoming Gaia mission.

  4. Regression Model Optimization for the Analysis of Experimental Data

    Science.gov (United States)

    Ulbrich, N.

    2009-01-01

    A candidate math model search algorithm was developed at Ames Research Center that determines a recommended math model for the multivariate regression analysis of experimental data. The search algorithm is applicable to classical regression analysis problems as well as wind tunnel strain gage balance calibration analysis applications. The algorithm compares the predictive capability of different regression models using the standard deviation of the PRESS residuals of the responses as a search metric. This search metric is minimized during the search. Singular value decomposition is used during the search to reject math models that lead to a singular solution of the regression analysis problem. Two threshold dependent constraints are also applied. The first constraint rejects math models with insignificant terms. The second constraint rejects math models with near-linear dependencies between terms. The math term hierarchy rule may also be applied as an optional constraint during or after the candidate math model search. The final term selection of the recommended math model depends on the regressor and response values of the data set, the user s function class combination choice, the user s constraint selections, and the result of the search metric minimization. A frequently used regression analysis example from the literature is used to illustrate the application of the search algorithm to experimental data.

  5. First line shape analysis and spectroscopic parameters for the ν11 band of 12C2H4

    KAUST Repository

    Es-sebbar, Et-touhami

    2016-08-11

    An accurate knowledge of line intensities, collisional broadening coefficients and narrowing parameters is necessary for the interpretation of high-resolution infrared spectra of the Earth and other planetary atmospheres. One of the most promising spectral domains for (C2H4)-C-12 monitoring in such environments is located near the 336 gm window, through its v(11) C-H stretching mode. In this paper, we report an extensive study in which we precisely determine spectroscopic parameters of (C2H4)-C-12 v(11) band at 297 +/- 1 K, using a narrow Difference-Frequency-Generation (DFG) laser with 10(-4) cm(-1) resolution. Absorption measurements were performed in the 2975-2980 cm(-1) spectral window to investigate 32 lines corresponding to where, J\\'ka\\',kc\\'<- Jka,kc, 5 <= J <= 7; 0.5 <= K-a <= 6 and 1 <= K-c <= 14. Spectroscopic parameters are retrieved using either Voigt or appropriate Galatry profile to simulate the measured (C2H4)-C-12 line shape. Line intensities along with self-broadening coefficients are reported for all lines. Narrowing coefficients for each isolated line are also derived. To our knowledge, the current study reports the first extensive spectroscopic parameter measurements of the (C2H4)-C-12 v(11) band in the 2975-2980 cm(-1) range. (C) 2016 Elsevier Ltd. All rights reserved.

  6. Combined atomic force microscopy and spectroscopic ellipsometry applied to the analysis of lipid-protein thin films.

    Science.gov (United States)

    Finot, Eric; Markey, Laurent; Hane, Francis; Amrein, Mathias; Leonenko, Zoya

    2013-04-01

    Pulmonary surfactant is a complex mixture of phospholipids and proteins and forms a thin film at the lung alveolar interface separating air from liquid environment. The film reduces the work of breathing during repeatable compressions of the alveoli which form a characteristic multilayer upon compression. In this work, we investigated the structure of bovine lipid extract surfactant (BLES). We analysed the BLES films by atomic force microscopy (AFM) and spectroscopic ellipsometry (SE) in order to provide combined characterization of both morphology and thickness of surfactant films. We show how the spectroscopic ellipsometry can be used to supplement the data obtained by AFM. We demonstrate that indium tin oxide (ITO) substrate used for spectroscopic ellipsometry is preferable over glass substrate to enhance the optical contrast. An optical model was proposed to account for non-uniform film morphology. We obtained good correlations between the multilayer surface coverage, determined by both AFM and SE. SE measures the thickness of the first uniform monolayer as 2.6 nm that cannot be achieved by AFM imaging alone. Copyright © 2012 Elsevier B.V. All rights reserved.

  7. Spectroscopic ellipsometry and polarimetry for materials and systems analysis at the nanometer scale: state-of-the-art, potential, and perspectives

    Science.gov (United States)

    Bergmair, Michael; Bruno, Giovanni; Cattelan, Denis; Cobet, Christoph; de Martino, Antonello; Fleischer, Karsten; Dohcevic-Mitrovic, Zorana; Esser, Norbert; Galliet, Melanie; Gajic, Rados; Hemzal, Dušan; Hingerl, Kurt; Humlicek, Josef; Ossikovski, Razvigor; Popovic, Zoran V.; Saxl, Ottilia

    2009-01-01

    This paper discusses the fundamentals, applications, potential, limitations, and future perspectives of polarized light reflection techniques for the characterization of materials and related systems and devices at the nanoscale. These techniques include spectroscopic ellipsometry, polarimetry, and reflectance anisotropy. We give an overview of the various ellipsometry strategies for the measurement and analysis of nanometric films, metal nanoparticles and nanowires, semiconductor nanocrystals, and submicron periodic structures. We show that ellipsometry is capable of more than the determination of thickness and optical properties, and it can be exploited to gain information about process control, geometry factors, anisotropy, defects, and quantum confinement effects of nanostructures. PMID:21170135

  8. Solvent-dependent host guest complexation of two homologous merocyanines by a water-soluble calix[8]arene: Spectroscopic analysis and structural calculations

    Science.gov (United States)

    Lodi, Andrea; Caselli, Monica; Casnati, Alessandro; Momicchioli, Fabio; Sansone, Francesco; Vanossi, Davide; Ponterini, Glauco

    2007-11-01

    The sulfonated calixarene I 8C 12 acts as a host for homologous merocyanines Mc1 and Mc2 in organic solvents, exhibiting neither selectivity towards the guest dyes nor solvent dependence of the complexation equilibria. In water, on the contrary, only the lower homologue, Mc1, is solubilized in the presence of the calixarene. A combination of UV-visible and fluorescence spectroscopic and photophysical analysis and MD structural simulation of the calixarene-dye complexes was employed to account for the observations, and suggests that a radical change in the complexation mode occurs upon moving from an organic to an aqueous environment.

  9. DMFC anode polarization: Experimental analysis and model validation

    Energy Technology Data Exchange (ETDEWEB)

    Casalegno, A.; Marchesi, R. [Dipartimento di Energetica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

    2008-01-03

    Anode two-phase flow has an important influence on DMFC performance and methanol crossover. In order to elucidate two-phase flow influence on anode performance, in this work, anode polarization is investigated combining experimental and modelling approach. A systematic experimental analysis of operating conditions influence on anode polarization is presented. Hysteresis due to operating condition is observed; experimental results suggest that it arises from methanol accumulation and has to be considered in evaluating DMFC performances and measurements reproducibility. A model of DMFC anode polarization is presented and utilised as tool to investigate anode two-phase flow. The proposed analysis permits one to produce a confident interpretation of the main involved phenomena. In particular, it confirms that methanol electro-oxidation kinetics is weakly dependent on methanol concentration and that methanol transport in gas phase produces an important contribution in anode feeding. Moreover, it emphasises the possibility to optimise anode flow rate in order to improve DMFC performance and reduce methanol crossover. (author)

  10. Nitranilic acid hexahydrate, a novel benchmark system of the Zundel cation in an intrinsically asymmetric environment: spectroscopic features and hydrogen bond dynamics characterised by experimental and theoretical methods.

    Science.gov (United States)

    Molčanov, Krešimir; Stare, Jernej; Vener, Mikhail V; Kojić-Prodić, Biserka; Mali, Gregor; Grdadolnik, Jože; Mohaček-Grošev, Vlasta

    2014-01-21

    Nitranilic acid (2,5-dihydroxy-3,6-dinitro-2,5-cyclohexadiene-1,4-dione) as a strong dibasic acid in acidic aqueous media creates the Zundel cation, H5O2(+). The structural unit in a crystal comprises (H5O2)2(+) (2,5-dihydroxy-3,6-dinitro-1,4-benzoquinonate)(2-) dihydrate where the Zundel cation reveals no symmetry, being an ideal case for studying proton dynamics and its stability. The Zundel cation and proton transfer dynamics are studied by variable-temperature X-ray diffraction, IR and solid-state NMR spectroscopy, and various quantum chemical methods, including periodic DFT calculations, ab initio molecular dynamics simulation, and quantization of nuclear motion along three fully coupled internal coordinates. The Zundel cation features a short H-bond with the O···O distance of 2.433(2) Å with an asymmetric placement of hydrogen. The proton potential is of a single well type and, due to the non-symmetric surroundings, of asymmetric shape. The formation of the Zundel cation is facilitated by the electronegative NO2 groups. The employed spectroscopic techniques supported by calculations confirm the presence of a short H-bond with a complex proton dynamics.

  11. Analysis of the experimental positron lifetime spectra by neural networks

    Directory of Open Access Journals (Sweden)

    Avdić Senada

    2003-01-01

    Full Text Available This paper deals with the analysis of experimental positron lifetime spectra in polymer materials by using various algorithms of neural networks. A method based on the use of artificial neural networks for unfolding the mean lifetime and intensity of the spectral components of simulated positron lifetime spectra was previously suggested and tested on simulated data [Pžzsitetal, Applied Surface Science, 149 (1998, 97]. In this work, the applicability of the method to the analysis of experimental positron spectra has been verified in the case of spectra from polymer materials with three components. It has been demonstrated that the backpropagation neural network can determine the spectral parameters with a high accuracy and perform the decomposi-tion of lifetimes which differ by 10% or more. The backpropagation network has not been suitable for the identification of both the parameters and the number of spectral components. Therefore, a separate artificial neural network module has been designed to solve the classification problem. Module types based on self-organizing map and learning vector quantization algorithms have been tested. The learning vector quantization algorithm was found to have better performance and reliability. A complete artificial neural network analysis tool of positron lifetime spectra has been constructed to include a spectra classification module and parameter evaluation modules for spectra with a different number of components. In this way, both flexibility and high resolution can be achieved.

  12. Experimental analysis for aerodynamic drag of the electric locomotives

    Directory of Open Access Journals (Sweden)

    Ioan SEBESAN

    2013-09-01

    Full Text Available The purpose of this paper is to make a comparative analysis on the influence of the aerodynamic drag, in case of the electric rail vehicles for a series of situations encountered in exploitation. The article presents experimental results obtained following a geometric modelling at scale 1: 12, on a modular model for the electric locomotives LE 060EA 5100kW and LE-MA 060 TransMontana 6000kW. Tests were made at INCAS (National Institute for Aerospace Research “ElieCarafoli” in the subsonic wind tunnel.

  13. Complex experimental analysis of rifle-shooter interaction

    Directory of Open Access Journals (Sweden)

    Michał Taraszewski, M.ScEng, PhD. candidate

    2017-10-01

    Full Text Available In this study, a complex analysis of a man-weapon interaction based on experimental effort is presented. The attention is focused on how a shooter can influence on a rifle, opposite to generally considered in literature rifle's impact on a shooter. It is shown, based on the kbk AKM weapon, that each support point of the rifle has an substantial impact on the system. It is said that identifying human reactions on weapon may let to describe gun movement and thus may be applied to weapon accuracy determination.

  14. A factorial analysis experimentation of inappropriate waste disposal

    Directory of Open Access Journals (Sweden)

    S. A. Oke, K. O. Awofeso

    2006-04-01

    Full Text Available This paper presents a statistical approach to estimating the effects of psychological factors on humans due to inappropriate waste disposal in the environment. Factorial experimental analysis is combined with the concepts of transition matrix and steady state conditions. An adequate understanding into the statistical quantification of the waste disposal concept would aid policy makers in effective decision making and the proper control of environment. The feasibility of developing statistical parameters for assessing the waste disposal concept is confirmed. The work shows the novelty of the approach.

  15. Analysis of biogas transformation in experimental biogas plant

    Directory of Open Access Journals (Sweden)

    Eva Jelínková

    2011-01-01

    Full Text Available The topic of this paper is the analysis of anaerobic fermentation in an experimental biogas plant. Technological processes and operation parameters were monitored; these processes and parameters include, for example, the optimal structure of the input material and the consideration of the prolonging of the duration of the fermentation process. The goal of prolonging the fermentation process is to obtain higher biogas (and methane production and to decrease the fermentation residue effluvial emissions. Emphasis is also laid on the mutual co-fermentation of substrates with regard to further use of the results in solving technological problems in other biogas plants. This technological process was first monitored in 2009; that is, before the planned intensification and modernization of the experimental biogas plant. Thus, the evaluation of the process could become part of the planned intensification and modernization of the chosen biogas plant (extended by the addition of the second stage of methanogenesis. The results obtained from the experimental biogas plant, which is one of the pioneering biogas plants in the Czech Republic, may serve, to other biogas operators, as a base for the preparation of suitable input, and for improving the efficiency of anaerobic fermentation within their biogas plants. The goal of the improvement of the fermentation process is to fulfill the ecological aspects; that is, to cut down CO2 emissions and to reduce the negative impact of the fermentation process on the environment (reduction of effluvium and noise originating in biogas plants.

  16. Amplified energy harvester from footsteps: design, modeling, and experimental analysis

    Science.gov (United States)

    Wang, Ya; Chen, Wusi; Guzman, Plinio; Zuo, Lei

    2014-04-01

    This paper presents the design, modeling and experimental analysis of an amplified footstep energy harvester. With the unique design of amplified piezoelectric stack harvester the kinetic energy generated by footsteps can be effectively captured and converted into usable DC power that could potentially be used to power many electric devices, such as smart phones, sensors, monitoring cameras, etc. This doormat-like energy harvester can be used in crowded places such as train stations, malls, concerts, airport escalator/elevator/stairs entrances, or anywhere large group of people walk. The harvested energy provides an alternative renewable green power to replace power requirement from grids, which run on highly polluting and global-warming-inducing fossil fuels. In this paper, two modeling approaches are compared to calculate power output. The first method is derived from the single degree of freedom (SDOF) constitutive equations, and then a correction factor is applied onto the resulting electromechanically coupled equations of motion. The second approach is to derive the coupled equations of motion with Hamilton's principle and the constitutive equations, and then formulate it with the finite element method (FEM). Experimental testing results are presented to validate modeling approaches. Simulation results from both approaches agree very well with experimental results where percentage errors are 2.09% for FEM and 4.31% for SDOF.

  17. Studies on the synthesis, spectroscopic analysis, molecular docking and DFT calculations on 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazol 3-oxide

    Science.gov (United States)

    Benzon, K. B.; Sheena, Mary Y.; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Pradhan, Kiran; Nanda, Ashis Kumar; Van Alsenoy, C.

    2017-02-01

    In this work we have investigated in details the spectroscopic and reactive properties of newly synthesized imidazole derivative, namely the 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide (HHPDI). FT-IR and NMR spectra were measured and compared with theoretically obtained data provided by calculations of potential energy distribution and chemical shifts, respectively. Insight into the global reactivity properties has been obtained by analysis of frontier molecular orbitals, while local reactivity properties have been investigated by analysis of charge distribution, ionization energies and Fukui functions. NBO analysis was also employed to understand the stability of molecule, while hyperpolarizability has been calculated in order to assess the nonlinear optical properties of title molecule. Sensitivity towards autoxidation and hydrolysis mechanisms has been investigated by calculations of bond dissociation energies and radial distribution functions, respectively. Molecular docking study was also performed, in order to determine the pharmaceutical potential of the investigated molecule.

  18. Fourier Transform Infrared (FT-IR) Spectroscopic Imaging Analysis of Partially Miscible PMMA-PEG Blends Using Two-Dimensional Disrelation Mapping.

    Science.gov (United States)

    Shinzawa, Hideyuki; Mizukado, Junji; Kazarian, Sergei G

    2017-06-01

    A novel technique called disrelation spectroscopic imaging describes the process of identifying an area where a coordinated or out-of-phase change in pattern of spectral absorbance occurs. Disrelation mapping can be viewed as a spatial filter based on the well-established two-dimensional (2D) correlation function to highlight specific areas where disrelated variation occurs between ν1 and ν2. Disrelation intensity develops only if the spectral absorbance measured at ν1 and ν2 vary out of phase with each other within a specific spatial area. The disrelation mapping locates regions where absorbance varies in a dissimilar manner because of the contribution from species of different physical or chemical origins. Consequently, it becomes possible to probe onset of molecular interactions or presence of intermediate forms between components, which is not fully detected by the conventional visualizations based on a single wavenumber. Data analysis using disrelation mapping applied to Fourier transform infrared (FT-IR) spectroscopic images is presented in this study. Data sets of FT-IR spectroscopic images of blends of poly(methyl methacrylate) (PMMA) and polyethylene glycol (PEG) were subjected to the disrelation mapping. It was found that the disrelation intensity between 1730 and 1714 cm-1 becomes especially acute around the spatial boundary between PMMA and PEG domains within the studied blend sample. Thus the band at 1730 cm-1 most likely represents the C=O stretching mode of the C=O···H-O species due to the intermolecular hydrogen bonding between PMMA and PEG. The appearance of such disrelation is more noticeable in the PEG-rich region, for the PEG with low molecular weight. Consequently, it suggests that the blends of PMMA and PEG are partially miscible at the molecular level and these intermolecular interactions are affected by the quantity of the terminal -OH groups of the PEG.

  19. Statistics in experimental design, preprocessing, and analysis of proteomics data.

    Science.gov (United States)

    Jung, Klaus

    2011-01-01

    High-throughput experiments in proteomics, such as 2-dimensional gel electrophoresis (2-DE) and mass spectrometry (MS), yield usually high-dimensional data sets of expression values for hundreds or thousands of proteins which are, however, observed on only a relatively small number of biological samples. Statistical methods for the planning and analysis of experiments are important to avoid false conclusions and to receive tenable results. In this chapter, the most frequent experimental designs for proteomics experiments are illustrated. In particular, focus is put on studies for the detection of differentially regulated proteins. Furthermore, issues of sample size planning, statistical analysis of expression levels as well as methods for data preprocessing are covered.

  20. Analysis of experimental biosensor/FIA lactose measurements

    Directory of Open Access Journals (Sweden)

    L.S. Ferreira

    2003-03-01

    Full Text Available Whey is an abundant effluent in the production of cheese and casein. The biotechnological utilization of this economically important and nutritive source is limited mainly because of the presence of high percentages of lactose. This disaccharide has poor solubility, which can cause crystallization and insufficient sweetness in dairy food; additionally, part of the adult population suffers from associated lactose intolerance diseases. There are several methods to determine lactose such as spectrophotometry, polarimetry, infrared spectroscopy, titrimetry and chromatography. However these methods are tedious and time-consuming due to long sample preparation. These disadvantages stimulated the development of an enzymatic lactose biosensor. It employs two immobilized enzymes, beta-galactosidase and glucose oxidase and the quantitative analysis of lactose is based on determination of oxygen consumption in the enzymatic reaction. The influence of temperature on the biosensor signal was experimentally studied. It was observed that a nonlinear relationship exists between the electric response of the biosensor - provided by CAFCA (Computer Assisted Flow Control & Analysis - ANASYSCON, Hannover - and lactose concentration. In this work, attempts were made to correlate these variables using a simple nonlinear model and multilayered neural networks, with the latter providing the best modeling of the experimental data.

  1. Synthesis, Spectroscopic and Pharmacological Studies of Bivalent ...

    African Journals Online (AJOL)

    Synthesis, Spectroscopic and Pharmacological Studies of Bivalent Copper, Zinc and Mercury Complexes of Thiourea. ... All the metal complexes were characterized by elemental chemical analysis, molar conductance, magnetic susceptibility measurements and IR spectroscopy. Cu(II) complexes were additionally ...

  2. Thermal and spectroscopic analysis of organic matter degradation and humification during composting of pig slurry in different scenarios.

    Science.gov (United States)

    Martín-Mata, J; Lahoz-Ramos, C; Bustamante, M A; Marhuenda-Egea, F C; Moral, R; Santos, A; Sáez, J A; Bernal, M P

    2016-09-01

    In this work, different analytical techniques (thermal analysis, (13)C cross-polarization magic angle spinning (CPMAS) NMR and Fourier transform infrared (FT-IR) spectroscopy) have been used to study the organic matter changes during the co-composting of pig slurry with cotton gin waste. To ensure the validity of the findings, the composting process was developed in different scenarios: under experimental pilot plant conditions, using the static pile system, and under real conditions on a pig farm, using the turning pile system. Also, the thermal stability index (R1) was determined before and after an extraction with water, to evaluate the effect of eliminating water-soluble inorganic salts on the thermal analysis. The results of the thermal methods showed the degradation of the most labile organic matter during composting; R1 increased during composting in all piles, without any influence of the presence of water-soluble inorganic ions in the sample. The NMR showed a decrease in the abundance of the carbohydrate molecules and an increase in the aliphatic materials during composting, due to a concentration effect. Also, FT-IR spectroscopy was a useful technique to study the trends of polysaccharides and nitrate, as indicators of organic matter transformations during composting.

  3. Experimental and failure analysis of the prosthetic finger joint implants

    Science.gov (United States)

    Naidu, Sanjiv H.

    Small joint replacement arthroplasty of the hand is a well accepted surgical procedure to restore function and cosmesis in an individual with a crippled hand. Silicone elastomers have been used as prosthetic material in various small hand joints for well over three decades. Although the clinical science aspects of silicone elastomer failure are well known, the physical science aspects of prosthetic failure are scant and vague. In the following thesis, using both an animal model, and actual retrieved specimens which have failed in human service, experimental and failure analysis of silicone finger joints are presented. Fractured surfaces of retrieved silicone trapezial implants, and silicone finger joint implants were studied with both FESEM and SEM; the mode of failure for silicone trapezium is by wear polishing, whereas the finger joint implants failed either by fatigue fracture or tearing of the elastomer, or a combination of both. Thermal analysis revealed that the retrieved elastomer implants maintained its viscoelastic properties throughout the service period. In order to provide for a more functional and physiologic arthroplasty a novel finger joint (Rolamite prosthesis) is proposed using more recently developed thermoplastic polymers. The following thesis also addresses the outcome of the experimental studies of the Rolamite prosthesis in a rabbit animal model, in addition to the failure analysis of the thermoplastic polymers while in service in an in vivo synovial environment. Results of retrieved Rolamite specimens suggest that the use for thermoplastic elastomers such as block copolymer based elastomers in a synovial environment such as a mammalian joint may very well be limited.

  4. Identifying Effective Spelling Interventions Using a Brief Experimental Analysis and Extended Analysis

    Science.gov (United States)

    McCurdy, Merilee; Clure, Lynne F.; Bleck, Amanda A.; Schmitz, Stephanie L.

    2016-01-01

    Spelling is an important skill that is crucial to effective written communication. In this study, brief experimental analysis procedures were used to examine spelling instruction strategies (e.g., whole word correction; word study strategy; positive practice; and cover, copy, and compare) for four students. In addition, an extended analysis was…

  5. Spectroscopic (far or terahertz, mid-infrared and Raman) investigation, thermal analysis and biological activity of piplartine

    Science.gov (United States)

    Srivastava, Anubha; Karthick, T.; Joshi, B. D.; Mishra, Rashmi; Tandon, Poonam; Ayala, A. P.; Ellena, Javier

    2017-09-01

    Research in the field of medicinal plants including Piper species like long pepper (Piper longum L.- Piperaceae) is increasing all over the world due to its use in traditional and Ayurvedic medicine. Piplartine (piperlongumine, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridinone), a biologically active alkaloid/amide was isolated from the phytochemical investigations of Piper species, as long pepper. This alkaloid has cytotoxic, anti-fungal, anti-diabetic, anti-platelet aggregation, anti-tumoral, anxiolytic, anti-depressant, anti-leishmanial, and genotoxic activities, but, its anticancer property is the most promising and has been widely explored. The main purpose of the work is to present a solid state characterization of PPTN using thermal analysis and vibrational spectroscopy. Quantum mechanical calculations based on the density functional theory was also applied to investigate the molecular conformation and vibrational spectrum, which was compared with experimental results obtained by Raman scattering, far (terahertz) and mid-infrared adsorption spectroscopy. NBO analysis has been performed which predict that most intensive interactions in PPTN are the hyperconjugative interactions between n(1) N6 and π*(O1sbnd C7) having delocalization energy of 50.53 kcal/mol, Topological parameters have been analyzed using 'AIM' analysis which governs the three bond critical points (BCPs), one di-hydrogen, and four ring critical points (RCPs). MEP surface has been plotted which forecast that the most negative region is associated with the electronegative oxygen atoms (sites for nucleophilic activity). Theoretically, to confirm that the title compound has anti-cancer, anti-diabetic and anti-platelet aggregation activities, it was analyzed by molecular docking interactions with the corresponding target receptors. The obtained values of H-bonding parameters and binding affinity prove that its anti-cancer activity is the more prominent than the

  6. Combining sequence-based prediction methods and circular dichroism and infrared spectroscopic data to improve protein secondary structure determinations

    Directory of Open Access Journals (Sweden)

    Lees Jonathan G

    2008-01-01

    Full Text Available Abstract Background A number of sequence-based methods exist for protein secondary structure prediction. Protein secondary structures can also be determined experimentally from circular dichroism, and infrared spectroscopic data using empirical analysis methods. It has been proposed that comparable accuracy can be obtained from sequence-based predictions as from these biophysical measurements. Here we have examined the secondary structure determination accuracies of sequence prediction methods with the empirically determined values from the spectroscopic data on datasets of proteins for which both crystal structures and spectroscopic data are available. Results In this study we show that the sequence prediction methods have accuracies nearly comparable to those of spectroscopic methods. However, we also demonstrate that combining the spectroscopic and sequences techniques produces significant overall improvements in secondary structure determinations. In addition, combining the extra information content available from synchrotron radiation circular dichroism data with sequence methods also shows improvements. Conclusion Combining sequence prediction with experimentally determined spectroscopic methods for protein secondary structure content significantly enhances the accuracy of the overall results obtained.

  7. Experimental Testing for Stability Analysis of Distributed Energy Resources Components with Storage Devices and Loads

    DEFF Research Database (Denmark)

    Mihet-Popa, Lucian; Groza, Voicu; Isleifsson, Fridrik Rafn

    2012-01-01

    Experimental Testing for Stability Analysis of Distributed Energy Resources Components with Storage Devices and Loads......Experimental Testing for Stability Analysis of Distributed Energy Resources Components with Storage Devices and Loads...

  8. Experimental Analysis of Dynamic Effects of FRP Reinforced Masonry Vaults

    Directory of Open Access Journals (Sweden)

    Marco Corradi

    2015-11-01

    Full Text Available An increasing interest in the preservation of historic structures has produced a need for new methods for reinforcing curved masonry structures, such as arches and vaults. These structures are generally very ancient, have geometries and materials which are poorly defined and have been exposed to long-term historical movements and actions. Consequently, they are often in need of repair or reinforcement. This article presents the results of an experimental study carried out in the laboratory and during on-site testing to investigate the behaviour of brick masonry vaults under dynamic loading strengthened with FRPs (Fiber Reinforced Polymers. For the laboratory tests, the brick vaults were built with solid sanded clay bricks and weak mortar and were tested under dynamic loading. The experimental tests were designed to facilitate analysis of the dynamic behaviour of undamaged, damaged and reinforced vaulted structures. On-site tests were carried out on an earthquake-damaged thin brick vault of an 18th century aristocratic residence in the city of L’Aquila, Italy. The provision of FRP reinforcement is shown to re-establish elastic behavior previously compromised by time induced damage in the vaults.

  9. Experimental Analysis of Dynamic Effects of FRP Reinforced Masonry Vaults

    Science.gov (United States)

    Corradi, Marco; Borri, Antonio; Castori, Giulio; Coventry, Kathryn

    2015-01-01

    An increasing interest in the preservation of historic structures has produced a need for new methods for reinforcing curved masonry structures, such as arches and vaults. These structures are generally very ancient, have geometries and materials which are poorly defined and have been exposed to long-term historical movements and actions. Consequently, they are often in need of repair or reinforcement. This article presents the results of an experimental study carried out in the laboratory and during on-site testing to investigate the behaviour of brick masonry vaults under dynamic loading strengthened with FRPs (Fiber Reinforced Polymers). For the laboratory tests, the brick vaults were built with solid sanded clay bricks and weak mortar and were tested under dynamic loading. The experimental tests were designed to facilitate analysis of the dynamic behaviour of undamaged, damaged and reinforced vaulted structures. On-site tests were carried out on an earthquake-damaged thin brick vault of an 18th century aristocratic residence in the city of L’Aquila, Italy. The provision of FRP reinforcement is shown to re-establish elastic behavior previously compromised by time induced damage in the vaults. PMID:28793697

  10. The Experimental Analysis Of An Innovative Yielding Metallic Damper

    Directory of Open Access Journals (Sweden)

    Venghiac Vasile-Mircea

    2015-05-01

    Full Text Available One of the most destructive natural phenomena is the earthquake. These events destroy lives, goods and disrupt human activities. For this reason the anti-seismic protection of buildings is a very important and of interest subject in Civil Engineering. In the case of structures with a low seismic energy dissipation capacity (for example steel frame structures with Slimdek composite floors, this problem becomes more complicated due to the requirement of dampers. In this paper an experimental study is presented regarding an innovative yielding metallic energy dissipation device, proposed by the author. An experiment is carried out on a shake table. By studying the results from the experiments and from the previous carried out numerical analysis we can conclude that this device provides a high anti-seismic protection for this type of structures.

  11. Creep and Shrinkage of High Strength Concretes: an Experimental Analysis

    Directory of Open Access Journals (Sweden)

    Berenice Martins Toralles carbonari

    2002-01-01

    Full Text Available The creep and shrinkage behaviour of high strength silica fume concretes is significantly different from that of conventional concretes. In order to represent the proper time-dependent response of the material in structural analysis and design, these aspects should be adequately quantified. This paper discusses an experimental setup that is able to determine the creep and shrinkage of concrete from the time of placing. It also compares different gages that can be used for measuring the strains. The method is applied to five different concretes in the laboratory under controlled environmental conditions. The phenomena that are quantified can be classified as basic shrinkage, drying shrinkage, basic creep and drying creep. The relative importance of these mechanisms in high strength concrete will also be presented.

  12. LIFT on Keck: analysis of performance and first experimental results

    Science.gov (United States)

    Plantet, C.; Wizinowich, P.; Fusco, T.; Neichel, B.; Ragland, S.; Femenia, B.; Rampy, R.

    2016-07-01

    Wavefront sensing in the near infrared has become an attractive option with the advent of new low-noise infrared detectors, such as the SAPHIRA (Selex) and RAPID (CEA/Sofradir) APD arrays. The performance improvements obtained with the H2RG-based Keck I near-infrared tip-tilt sensor is motivating the implementation of a near-infrared low-order sensor for Keck II. The recently proposed focal plane sensor algorithm LIFT could fulfill this role. We show here an analysis of performance, demonstrating that LIFT would provide a significant gain ( 1 magnitude) over the current tip/tilt sensor at low flux, as well as the first experimental validation of LIFT on Keck with a calibration source.

  13. Laser-Based Lighting: Experimental Analysis and Perspectives

    Directory of Open Access Journals (Sweden)

    Nicola Trivellin

    2017-10-01

    Full Text Available This paper presents an extensive analysis of the operating principles, theoretical background, advantages and limitations of laser-based lighting systems. In the first part of the paper we discuss the main advantages and issues of laser-based lighting, and present a comparison with conventional LED-lighting technology. In the second part of the paper, we present original experimental data on the stability and reliability of phosphor layers for laser lighting, based on high light-intensity and high-temperature degradation tests. In the third part of the paper (for the first time we present a detailed comparison between three different solutions for laser lighting, based on (i transmissive phosphor layers; (ii a reflective/angled phosphor layer; and (iii a parabolic reflector, by discussing the advantages and drawbacks of each approach. The results presented within this paper can be used as a guideline for the development of advanced lighting systems based on laser diodes.

  14. Histopathologic findings and energy dispersive X-ray spectroscopic analysis of experimentally induced foreign-body pneumonias in rats.

    Science.gov (United States)

    Slocombe, R F; Evans, M G; Derksen, F J

    1989-11-01

    To document the diagnostic features of foreign-body pneumonias, four commonly used orally administered medicaments were instilled into the lungs of Sprague-Dawley rats. Rats in each group received a single 0.4 ml dose of either barium sulfate suspension (BaSO4), mineral oil, Pepto-bismol, or Kaopectate inoculated into a lung via a mainstem bronchus. The other lung served as a non-inoculated control. Rats were euthanatized on post-inoculation day 2 or 7 in order to document fully-developed acute pulmonary lesions and developing, chronic pulmonary lesions, respectively. Light microscopic features of BaSO4-inoculated lungs were distinctive from changes in mineral oil-inoculated lungs at both post-inoculation days. On post-inoculation day 2, rats inoculated with BaSO4 had pneumonia characterized by large numbers of alveolar macrophages containing green-to-brown granular material. There was minimal interstitial involvement. On post-inoculation day 2, mineral oil caused pneumonia characterized by giant cells and alveolar macrophages that had cytoplasms distended with variably-sized clear vacuoles. Lungs inoculated with BaSO4 or mineral oil had changed little on post-inoculation day 7 compared to the light microscopic features observed on day 2. On post-inoculation day 2, rats inoculated with either Pepto-bismol or Kaopectate had broncho-interstitial pneumonia with areas of necrosis and hemorrhage. On post-inoculation day 7, lungs inoculated with Pepto-bismol or Kaopectate had extensive fibrosis within alveolar lumens. Energy dispersive spectroscopy performed on sections of lung from rats given BaSO4, Pepto-bismol, and Kaopectate yielded a unique elemental spectrum for each compound in situ on post-inoculation days 2 and 7.(ABSTRACT TRUNCATED AT 250 WORDS)

  15. Final safety analysis report for the IFR Experimental Fuels Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Batte, G. L.; Wilkes, C. W.

    1986-05-01

    The Integral Fast Reactor (IFR) program requires irradiation of a number of U-Pu-Zr metallic alloy elements, to obtain experimental information prior to large scale production of this fuel. The IFR Experimental Fuels Laboratory (EFL) will be established for the fabrication of a limited number uranium-plutonium-zirconium (U-Pu-Zr) alloy fuel elements, as well as the development of process concepts and parameters needed to make the fuel. The EFL will be located in the Analytical Laboratory, which is a low-hazard facility as determined by its Safety Analysis Report (SAR). The U-Pu-Zr fuel will be prototypical of the fuel that will be used in the Integral Fast Reactor (IFR) Program. Approximately 150 U-Pu-Zr alloy pins will be fabricated within the facility. The pins will be processed, inspected, and finally placed into element jackets that have been preloaded with sodium in another facility. After settling, the elements will be transferred to the Fuels and Subassembly Storage Building (FASB) for closure welding and process completion. The purpose of this document is to evaluate the effects to the public and/or working personnel of any incident in the EFL, which would release radioactive contamination to the environment. Several types of probable incidents that could occur within the EFL will be addressed along with actions that will be taken to prevent their occurrence. The document will conclude with an analysis of the most probable design basis accident (DBA), its radiological impact, and also a short discussion of a proposed maximum hypothetical accident. (MHA).

  16. Spectroscopic studies (FTIR, FT-Raman and UV), potential energy surface scan, normal coordinate analysis and NBO analysis of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl) piperidine-3,4,5-triol by DFT methods

    Science.gov (United States)

    Isac Paulraj, E.; Muthu, S.

    2013-05-01

    This work presents the characterization of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol (abbreviated as HEHMPT) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by FT-IR, FT-Raman and UV-Vis techniques. The FT-IR spectrum (4000-400 cm-1) and FT-Raman spectrum (4000-100 cm-1) in solid phase was recorded for HEHMPT. The UV-Vis absorption spectrum of the HEHMPT that dissolved in water was recorded in the range of 100-400 nm. The structural and spectroscopic data of the molecule were obtained from B3LYP and M06-2X with 6-31G(d,p) basis set calculations. The theoretical wavenumbers were scaled and compared with experimental FT-IR and FT-Raman spectra. The complete assignments were performed on the basis of the normal co-ordinate analysis (NCA), experimental results and potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method, interpreted in terms of fundamental modes. The stable geometry of the compound has been determined from the potential energy surface scan. The stability of molecule has been analyzed by NBO analysis. The molecule orbital contributions were studied by using the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states. The electronic properties like UV spectral analysis and HOMO-LUMO energies were reported. The calculated HOMO and LUMO energies shows that charge transfer interactions taking place within the molecule. Mulliken population analysis on atomic charges is also calculated.

  17. Yield and spectroscopic analysis (1H, 13C NMR; IR of essential oils from four plants of the Brazilian Savannah

    Directory of Open Access Journals (Sweden)

    Ana Virgínia Montenegro Castelo

    2010-12-01

    Full Text Available The production of essential oils from the species of the Brazilian native forests is still low, even thought its high biodiversity. Specifically for the Brazilian Savannah, a few species has been studied so far, then the research effort concerning essential oil should be raised. This paper aimed at evaluating the potential of some species from the Brazilian Savannah to produce essential oil by calculating the yield and determining the preliminary chemical composition. Leaves from Baccharis sp., Blepharocalyx salicifolius, Psidium myrcinides and Protium ovatum were collected at Fazenda Água Limpa, the ecologic experimental area of the University of Brasília. The essential oil from the material was extracted by steam distillation for 90 minutes, using laboratory distillatory equipment. The fresh distillate was collected and the essential oil was separated from the hydrosol by using a solvent. The preliminary chemical composition of the essential oils was determined by TLC (thin layer chromatography and 1H and 13C Nuclear Magnetic Ressonance (NMR and Infrared (IR analyses. According to the results the essential oil yield of Baccharis sp., Blepharocalyx salicifolius, Psidium myrcinides and Protium ovatum was 0.06%, 0.12%, 0.10% and 0.13%, respectively. The observed yield values can be considered suitable for maintaining the research efforts. Chemical analysis showed that the essential oils obtained are composed by a complex mixture of compounds which should be studied more deeply.

  18. Spectroscopic investigations (FT-IR & FT-Raman) and molecular docking analysis of 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine

    Science.gov (United States)

    Prasath, M.; Govindammal, M.; Sathya, B.

    2017-10-01

    The Azathioprine is used as anticancer agent. Azathioprine is chemically called 6-[1-methyl-4-nitro-1H-imidazol-5-yl) sulfonyl]-7H-purine (6M4N5P). The vibrational analysis of the 6M4N5P compound was carried out by using FT-IR and FT-Raman spectroscopic techniques and compared with aspects. The optimized geometry, frequency and intensity of the vibrational bands of 6M4N5P were obtained from the HF and DFT methods with 6-31G (d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occur within the molecule. MEP (Molecular Electrostatic Potential) is very useful in the investigation of the charge distributions and molecular structure. The molecule orbital contributions were determined by using the total density of states (TDOS). A molecular docking analysis has been carried out to understand the conformational change and electrostatic properties of 6M4N5P in the active site of Rac1-Receptor.

  19. Infrared Spectroscopic Imaging of Latent Fingerprints and Associated Forensic Evidence

    OpenAIRE

    Chen, Tsoching; Schultz, Zachary D.; Levin, Ira W.

    2009-01-01

    Fingerprints reflecting a specific chemical history, such as exposure to explosives, are clearly distinguished from overlapping, and interfering latent fingerprints using infrared spectroscopic imaging techniques and multivariate analysis.

  20. A quantitative comparison of dispersion- and absorption-spectroscopic gas sensing

    Science.gov (United States)

    Hayden, Jakob; Martín-Mateos, Pedro; Acedo, Pablo; Lendl, Bernhard

    2017-02-01

    Dispersion spectroscopic sensing of trace gases, measuring the anomalous dispersion at a molecular resonance rather than absorption, has experienced increased attention in the past view years. Their advantages over absorption based spectroscopic sensing are the independence of signals from laser power and their linearity with concentration, even for optically thick samples. In this contribution, we give a comparative discussion of performance, noise and limitations of dispersion and absorption spectroscopy. We relate dispersion spectroscopy to phase-shift rangefinding, for which figures of merit are available in literature. Based on our analysis we conclude that dispersion spectroscopy cannot outperform absorption spectroscopy in most experimental situations. In some applications, where the optical power reaching the detector is unstable, dispersion spectroscopic techniques can, however, be advantageous.

  1. Experimental measurements and noise analysis of a cryogenic radiometer

    Energy Technology Data Exchange (ETDEWEB)

    Carr, S. M.; Woods, S. I.; Jung, T. M.; Carter, A. C.; Datla, R. U. [National Institute of Standards and Technology (NIST), 100 Bureau Drive, Gaithersburg, Maryland 20899 (United States)

    2014-07-15

    A cryogenic radiometer device, intended for use as part of an electrical-substitution radiometer, was measured at low temperature. The device consists of a receiver cavity mechanically and thermally connected to a temperature-controlled stage through a thin-walled polyimide tube which serves as a weak thermal link. With the temperature difference between the receiver and the stage measured in millikelvin and the electrical power measured in picowatts, the measured responsivity was 4700 K/mW and the measured thermal time constant was 14 s at a stage temperature of 1.885 K. Noise analysis in terms of Noise Equivalent Power (NEP) was used to quantify the various fundamental and technical noise contributions, including phonon noise and Johnson-Nyquist noise. The noise analysis clarifies the path toward a cryogenic radiometer with a noise floor limited by fundamental phonon noise, where the magnitude of the phonon NEP is 6.5 fW/√(Hz) for the measured experimental parameters.

  2. Acoustic analysis in Mudejar-Gothic churches: Experimental results

    Science.gov (United States)

    Galindo, Miguel; Zamarreño, Teófilo; Girón, Sara

    2005-05-01

    This paper describes the preliminary results of research work in acoustics, conducted in a set of 12 Mudejar-Gothic churches in the city of Seville in the south of Spain. Despite common architectural style, the churches feature individual characteristics and have volumes ranging from 3947 to 10 708 m3. Acoustic parameters were measured in unoccupied churches according to the ISO-3382 standard. An extensive experimental study was carried out using impulse response analysis through a maximum length sequence measurement system in each church. It covered aspects such as reverberation (reverberation times, early decay times), distribution of sound levels (sound strength); early to late sound energy parameters derived from the impulse responses (center time, clarity for speech, clarity, definition, lateral energy fraction), and speech intelligibility (rapid speech transmission index), which all take both spectral and spatial distribution into account. Background noise was also measured to obtain the NR indices. The study describes the acoustic field inside each temple and establishes a discussion for each one of the acoustic descriptors mentioned by using the theoretical models available and the principles of architectural acoustics. Analysis of the quality of the spaces for music and speech is carried out according to the most widespread criteria for auditoria. .

  3. Experimental Tritium Cleanup System availability analysis from 1984 to 1992

    Energy Technology Data Exchange (ETDEWEB)

    Cadwallader, L.C. [EG and G Idaho, Inc., Idaho Falls, ID (United States); Taylor, G.L. [Los Alamos National Lab., NM (United States)

    1993-05-01

    This report gives the availability percentage of the Experimental Tritium Cleanup System (ETC) at the Tritium Systems Test Assembly (TSTA), which is a fusion research and technology facility at the Los Alamos National Laboratory. The component failure reports, the numbers of components, and operating times or demands are all given in this report. Sample calculations of the failure rates obtained from these data are given in the appendices. While future fusion experiments might use different or more advanced means to detritiate room air, the analysis of this system gives a data point for an actual detritiation system. Such a data point can be extrapolated for comparison with fault tree results on system designs, or can be used in a Bayesian failure rate analysis for estimating reliability of a new type of system. The nine years of testing operations on TSTA`s ETC result in a reasonable average availability value of 92% for the maximal tritium release event. The failure rates for new systems are expected to be lower than for the TSTA ETC, since improvements will be made in the design of the room air detritiation system based on the TSTA system experiences. Nonetheless, these TSTA data should be useful for future fusion reactor design work and safety assessment tasks.

  4. Optical bandgap of semiconductor nanostructures: Methods for experimental data analysis

    Science.gov (United States)

    Raciti, R.; Bahariqushchi, R.; Summonte, C.; Aydinli, A.; Terrasi, A.; Mirabella, S.

    2017-06-01

    Determination of the optical bandgap (Eg) in semiconductor nanostructures is a key issue in understanding the extent of quantum confinement effects (QCE) on electronic properties and it usually involves some analytical approximation in experimental data reduction and modeling of the light absorption processes. Here, we compare some of the analytical procedures frequently used to evaluate the optical bandgap from reflectance (R) and transmittance (T) spectra. Ge quantum wells and quantum dots embedded in SiO2 were produced by plasma enhanced chemical vapor deposition, and light absorption was characterized by UV-Vis/NIR spectrophotometry. R&T elaboration to extract the absorption spectra was conducted by two approximated methods (single or double pass approximation, single pass analysis, and double pass analysis, respectively) followed by Eg evaluation through linear fit of Tauc or Cody plots. Direct fitting of R&T spectra through a Tauc-Lorentz oscillator model is used as comparison. Methods and data are discussed also in terms of the light absorption process in the presence of QCE. The reported data show that, despite the approximation, the DPA approach joined with Tauc plot gives reliable results, with clear advantages in terms of computational efforts and understanding of QCE.

  5. Acoustic analysis in Mudejar-Gothic churches: experimental results.

    Science.gov (United States)

    Galindo, Miguel; Zamarreño, Teófilo; Girón, Sara

    2005-05-01

    This paper describes the preliminary results of research work in acoustics, conducted in a set of 12 Mudejar-Gothic churches in the city of Seville in the south of Spain. Despite common architectural style, the churches feature individual characteristics and have volumes ranging from 3947 to 10 708 m3. Acoustic parameters were measured in unoccupied churches according to the ISO-3382 standard. An extensive experimental study was carried out using impulse response analysis through a maximum length sequence measurement system in each church. It covered aspects such as reverberation (reverberation times, early decay times), distribution of sound levels (sound strength); early to late sound energy parameters derived from the impulse responses (center time, clarity for speech, clarity, definition, lateral energy fraction), and speech intelligibility (rapid speech transmission index), which all take both spectral and spatial distribution into account. Background noise was also measured to obtain the NR indices. The study describes the acoustic field inside each temple and establishes a discussion for each one of the acoustic descriptors mentioned by using the theoretical models available and the principles of architectural acoustics. Analysis of the quality of the spaces for music and speech is carried out according to the most widespread criteria for auditoria.

  6. UV-visible spectroscopic analysis of electrical properties in alkali metal-doped amorphous zinc tin oxide thin-film transistors.

    Science.gov (United States)

    Lim, Keon-Hee; Kim, Kyongjun; Kim, Seonjo; Park, Si Yun; Kim, Hyungjun; Kim, Youn Sang

    2013-06-04

    Solution-processed and alkali metals, such as Li and Na, are introduced in doped amorphous zinc tin oxide (ZTO) semiconductor TFTs, which show better electrical performance, such as improved field effect mobility, than intrinsic amorphous ZTO semiconductor TFTs. Furthermore, by using spectroscopic UV-visible analysis we propose a comprehensive technique for monitoring the improved electrical performance induced by alkali metal doping in terms of the change in optical properties. The change in the optical bandgap supported by the Burstein-Moss theory could successfully show a mobility increase that is related to interstitial doping of alkali metal in ZTO semiconductors. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Leader Positivity and Follower Creativity: An Experimental Analysis

    Science.gov (United States)

    Avey, James B.; Richmond, F. Lynn; Nixon, Don R.

    2012-01-01

    Using an experimental research design, 191 working adults were randomly assigned to two experimental conditions in order to test a theoretical model linking leader and follower positive psychological capital (PsyCap). Multiple methods were used to gather information from the participants. We found when leader PsyCap was manipulated experimentally,…

  8. Multi-pass spectroscopic ellipsometry

    Energy Technology Data Exchange (ETDEWEB)

    Stehle, Jean-Louis [Sopralab, 7 rue du Moulin des Bruyeres, 92400 Courbevoie (France); Samartzis, Peter C., E-mail: sama@iesl.forth.gr [Institute of Electronic Structure and Laser, Foundation of Research and Technology-Hellas, Vassilika Vouton 71110, Heraklion Crete (Greece); Stamataki, Katerina [Institute of Electronic Structure and Laser, Foundation of Research and Technology-Hellas, Vassilika Vouton 71110, Heraklion Crete (Greece); Department of Chemistry, University of Crete, Voutes, 71003, Heraklion (Greece); Piel, Jean-Philippe [Sopralab, 7 rue du Moulin des Bruyeres, 92400 Courbevoie (France); Katsoprinakis, George E.; Papadakis, Vassilis [Institute of Electronic Structure and Laser, Foundation of Research and Technology-Hellas, Vassilika Vouton 71110, Heraklion Crete (Greece); Schimowski, Xavier [Sopralab, 7 rue du Moulin des Bruyeres, 92400 Courbevoie (France); Rakitzis, T. Peter [Institute of Electronic Structure and Laser, Foundation of Research and Technology-Hellas, Vassilika Vouton 71110, Heraklion Crete (Greece); Department of Physics, University of Crete, Voutes, 71003, Heraklion (Greece); Loppinet, Benoit [Institute of Electronic Structure and Laser, Foundation of Research and Technology-Hellas, Vassilika Vouton 71110, Heraklion Crete (Greece)

    2014-03-31

    Spectroscopic ellipsometry is an established technique, particularly useful for thickness measurements of thin films. It measures polarization rotation after a single reflection of a beam of light on the measured substrate at a given incidence angle. In this paper, we report the development of multi-pass spectroscopic ellipsometry where the light beam reflects multiple times on the sample. We have investigated both theoretically and experimentally the effect of sample reflectivity, number of reflections (passes), angles of incidence and detector dynamic range on ellipsometric observables tanΨ and cosΔ. The multiple pass approach provides increased sensitivity to small changes in Ψ and Δ, opening the way for single measurement determination of optical thickness T, refractive index n and absorption coefficient k of thin films, a significant improvement over the existing techniques. Based on our results, we discuss the strengths, the weaknesses and possible applications of this technique. - Highlights: • We present multi-pass spectroscopic ellipsometry (MPSE), a multi-pass approach to ellipsometry. • Different detectors, samples, angles of incidence and number of passes were tested. • N passes improve polarization ratio sensitivity to the power of N. • N reflections improve phase shift sensitivity by a factor of N. • MPSE can significantly improve thickness measurements in thin films.

  9. Characterisation of solid dispersions of paracetamol and EUDRAGIT E prepared by hot-melt extrusion using thermal, microthermal and spectroscopic analysis.

    Science.gov (United States)

    Qi, Sheng; Gryczke, Andreas; Belton, Peter; Craig, Duncan Q M

    2008-04-16

    Hot-melt extrusion has attracted considerable interest within the pharmaceutical industry. However, there remains some uncertainty as to how to characterise the physical structure of the extruded systems, particularly in terms of identifying the nature of the drug dispersion within the polymer. The aim of the study was to develop a combined thermal, imaging and spectroscopic approach for the identification and characterisation of the drug and polymer structure. Solid dispersions containing 10% and 20% paracetamol in EUDRAGIT E were prepared by hot-melt extrusion into elongated strands. Differential scanning calorimetry (DSC) run at scanning rates up to 100 degrees C/min, modulated temperature DSC, microthermal analysis (mu-TA) and Attenuated Reflection Fourier Transform IR (ATR-FTIR) were used to characterise the systems. It was noted that the glass transition of the dispersions were considerably lower than the polymer alone, indicating dispersion of the drug in the polymer on a molecular basis. However, thermal and spectroscopic evidence was also obtained for the presence of crystalline drug at the 10% and 20% loadings, indicating that the drug was present in two physical forms simultaneously. Furthermore, both ATR-FTIR and microthermal analysis indicated that the drug crystals were preferentially located in the centre, rather than on the surface, of the extrudate. The study has indicated that the dispersion of the drug in the polymer may be complex in terms of both physical form and spatial distribution, with potential ramifications for stability and dissolution kinetics. In addition, the investigation has indicated that the combined approach outlined here is highly appropriate, as no single technique may yield all the required information.

  10. Magnetic resonance spectroscopic imaging in breast cancer detection: possibilities beyond the conventional theoretical framework for data analysis

    Science.gov (United States)

    Belkić, Karen

    2004-06-01

    Magnetic Resonance Spectroscopic Imaging (MRSI) is a promising method for breast cancer diagnosis, providing, in addition to the anatomic picture, complementary biochemical and physiologic information in the form of spectra. It should be able to identify key biochemical changes before the tumour becomes detectable by other functional imaging methods that rely upon single markers not entirely sensitive or specific for malignant activity. MRSI is potentially well suited for screening and repeated monitoring since it entails no radiation exposure. There are, however, limitations to current applications of Magnetic Resonance Spectroscopy (MRS) and MRSI. Many of these can be directly related to reliance upon the conventional data analytical method, i.e. the Fast Fourier Transform (FFT), which has low resolution, poor signal/noise (S/N) in clinical signals, supplies only shape spectra and requires fitting, which is non-unique, so that the number of metabolites must be guessed in advance. This can lead to spurious peaks (over-fitting) and true metabolites being undetected (under-fitting). These limitations of the FFT can be circumvented by recent mathematical advances in signal processing via e.g. the Fast Padé Transform (FPT). As a high resolution, non-linear, stable parametric method, the FPT substantially improves S/N, and fulfills stringent requirements for tumour diagnostics: no post-processing fitting, provides precise numerical results for all peak parameters, and specifies the exact number of metabolites (including those that overlap) from the encoded data. We illustrate in a realistic synthesized model problem similar to MRS that the FPT can identify overlapping peaks that are entirely missed by the FFT, and we give an example from in vivo MRS of the superior resolving power of the FPT compared to FFT at short acquisition time. We also perform detailed paired and logistic regression analyses of Nuclear Magnetic Resonance (NMR) data on extracted breast specimens

  11. Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid

    Science.gov (United States)

    Kavimani, M.; Balachandran, V.; Narayana, B.; Vanasundari, K.; Revathi, B.

    2018-02-01

    Experimental FT-IR and FT-Raman spectra of 2-methylphenylacetic acid (MPA) were recorded and theoretical values are also analyzed. The non-linear optical (NLO) properties were evaluated by determination of first (5.5053 × 10- 30 e.s.u.) and second hyper-polarizabilities (7.6833 × 10- 36 e.s.u.) of the title compound. The Multiwfn package is used to find the weak non-covalent interaction (Van der Wall interaction) and strong repulsion (steric effect) of the molecule and examined by reduced density gradient. The molecular electrostatic potential (MEP) analysis used to find the most reactive sites for the electrophilic and nucleophilic attack. The chemical activity (electronegativity, hardness, chemical softness and chemical potential) of the title compound was predicted with the help of HOMO-LUMO energy values. The natural bond orbital (NBO) has been analyzed the stability of the molecule arising from the hyper-conjugative interaction. DSSCs were discussed in structural modifications that improve the electron injection efficiency of the title compound (MPA). The Fukui functions are calculated in order to get information associated with the local reactivity properties of the title compound. The binding sites of the two receptors were reported by molecular docking field and active site bond distance is same 1.9 Å. The inhibitor of the title compound forms a stable complex with 1QYV and 2H1K proteins at the binding energies are - 5.38 and - 5.85 (Δ G in kcal/mol).

  12. Immunodetection and quantification of cytochromes P450 using epitope tagging: immunological, spectroscopic, and kinetic analysis of cinnamate 4-hydroxylase.

    Science.gov (United States)

    Humphreys, John M; Chapple, Clint

    2004-09-01

    Cytochrome P450-dependent monooxygenases (P450s) are integral membrane proteins typically expressed at low levels both in vivo and by heterologous expression systems, often making quantification of these enzymes challenging. Since the time of their discovery, P450s have typically been quantified by their carbon monoxide (CO) difference spectra. Although this technique is reliable, it requires quantities of enzyme that are sometimes difficult to obtain, and spectroscopic instruments and expertise frequently unavailable in laboratories whose primary focus is genetics or molecular biology. We have developed a method for quantifying recombinant FLAG epitope-tagged proteins using fluorescence detection of a chromophore-labeled anti-FLAG monoclonal antibody and well-established immunoblot technology. The utility of this technique was tested using cinnamate 4-hydroxylase (C4H), one of the best-studied plant P450s. No substantial differences in the stability or kinetic properties were observed between the native and FLAG-tagged enzymes. Immunochemical quantification of epitope-tagged C4H reported slightly lower P450 concentrations than conventional methods but has a limit of quantification 400-fold lower than carbon monoxide difference spectroscopy.

  13. Spectroscopic analysis of the interaction of valproic acid with histone H1 in solution and in chromatin structure.

    Science.gov (United States)

    Sargolzaei, Javad; Rabbani-Chadegani, Azra; Mollaei, Hossein; Deezagi, Abdolkhalegh

    2017-06-01

    Histone H1 is a basic chromosomal protein which links adjacent nucleosomes in chromatin structure. Valproic acid (VPA), a histone deacetylase inhibitor, is widely used as an antiepileptic drug for the treatment of various cancers. In this study the interaction between VPA and histone H1, chromatin and DNA in solution was investigated employing spectroscopic techniques. The results showed that VPA binds cooperatively to histone H1 and chromatin but exhibited very weak interaction with DNA. The association constants demonstrated higher affinity of VPA to H1 compared to chromatin. Fluorescence emission intensity was reduced by quenching value (Ksv) of 2.3 and 0.83 for H1 and chromatin respectively. VPA also altered ellipticity of chromatin and H1 at 220nm indicating increase in α-helix content of H1/chromatin proteins suggesting that the protein moiety of chromatin is the site of VPA action. Moreover, thermal denaturation revealed hypochromicity in chromatin Tm profiles with small shift in Tm values without any significant change in DNA pattern. It is concluded that VPA, apart from histone deacetylase inhibition activity, binds strongly to histone H1 in chromatin structure, demonstrating that VPA may also exert its anticancer activity by influencing chromatin proteins which opens new insight into the mechanism of VPA action. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Experimental analysis of precursors to severe problem behavior.

    Science.gov (United States)

    Fritz, Jennifer N; Iwata, Brian A; Hammond, Jennifer L; Bloom, Sarah E

    2013-01-01

    Some individuals engage in both mild and severe forms of problem behavior. Research has shown that when mild behaviors precede severe behaviors (i.e., the mild behaviors serve as precursors), they can (a) be maintained by the same source of reinforcement as severe behavior and (b) reduce rates of severe behavior observed during assessment. In Study 1, we developed an objective checklist to identify precursors via videotaped trials for 16 subjects who engaged in problem behavior and identified at least 1 precursor for every subject. In Study 2, we conducted separate functional analyses of precursor and severe problem behaviors for 8 subjects, and obtained correspondence between outcomes in 7 cases. In Study 3, we evaluated noncontingent reinforcement schedule thinning plus differential reinforcement of alternative behavior to reduce precursors, increase appropriate behavior, and maintain low rates of severe behavior during 3 treatment analyses for 2 subjects. Results showed that this treatment strategy was effective for behaviors maintained by positive and negative reinforcement. © Society for the Experimental Analysis of Behavior.

  15. Genetic analysis of experimental allergic encephalomyelitis in mice

    Energy Technology Data Exchange (ETDEWEB)

    Baker, D.; Rosenwasser, O.A.; O`Neill, J.K.; Turk, J.L. [Royal College of Surgeons of England, London (United Kingdom)

    1995-10-15

    Experimental allergic encephalomyelitis (EAE) is an autoimmune disease of the central nervous system that exhibits many pathologic similarities with multiple sclerosis. While products of the MHC are known to control the development of EAE, it is clear that non-MHC products also influence susceptibility. The chromosomal locations of these were investigated in selective crosses between MHC class II-compatible, EAE-susceptible Biozzi ABH, and low responder nonobese diabetic (NOD) mice. The disease was dominant and highly influenced by gender in the backcross one (BC{sub 1}) generation. Female mice were significantly more susceptible than male mice. Segregation of disease frequency of female animals in this cross suggested that EAE was controlled by a major locus. Although microsatellite-based exclusion mapping indicated that a number of regions on chromosomes 5, 6, 7, 8, 9, 10, 11, 12, 13, and 18 showed evidence of linkage (p<0.05) compared with expected random distributions of alleles, disease susceptibility was most strongly linked (p<0.05) to chromosome 7. However, by selectively analyzing animals that were either severely affected or almost normal, additional susceptibility loci were mapped on chromosomes 18 and 11 that were linked (p<0.001) to resistance and the development of severe disease, respectively. The data indicate a major locus on chromosome 7, affecting initiation and severity of EAE that is probably modified by several other unlinked loci. These localizations may provide candidate loci for the analysis of human autoimmune-demyelinating disease. 30 refs., 5 tabs.

  16. Experimental analysis of a new retarding field energy analyzer

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Yu-Xiang [Shanghai Institute of Mechanical and Electrical Engineering, No. 3888, Yuanjiang Road, Minhang District, Shanghai 201109 (China); Institute of Electronics, Chinese Academy of Sciences, No. 19, North 4th Ring Road West, Haidian District, Beijing 100190 (China); Liu, Shu-Qing; Li, Xian-Xia; Shen, Hong-Li; Huang, Ming-Guang [Institute of Electronics, Chinese Academy of Sciences, No. 19, North 4th Ring Road West, Haidian District, Beijing 100190 (China); Liu, Pu-Kun, E-mail: pkliu@pku.edu.cn [School of Electronics Engineering and Computer Science, Peking University, No. 5, Yiheyuan Road, Haidian District, Beijing 100871 (China)

    2015-06-11

    In this paper, a new compact retarding field energy analyzer (RFEA) is designed for diagnosing electron beams of a K-band space travelling-wave tube (TWT). This analyzer has an aperture plate to sample electron beams and a cylindrical electrode to overcome the defocusing effects. The front end of the analyzer constructed as a multistage depression collector (MDC) structure is intended to shape the field to prevent electrons from being accelerated to escape. The direct-current (DC) beams of the K-band space TWTs with the removing MDC can be investigated on the beam measurement system. The current density distribution of DC beams is determined by the analyzer, while the anode voltage and helix voltage of the TWTs are 7000 V and 6850 V, respectively. The current curve’s slope effect due to the reflection of secondary electrons on the copper collector of the analyzer is discussed. The experimental analysis shows this RFEA has a good energy resolution to satisfy the requirement of beam measurement. - Highlights: • A new retarding field energy analyzer (RFEA) is designed to diagnose the electron beam of a K-band space TWT. • The current density distribution of direct-current beam is determined. • The reflection effect of secondary electrons on the copper collector of the analyzer is discussed.

  17. Meta-analysis on brain representation of experimental dental pain.

    Science.gov (United States)

    Lin, C-S; Niddam, D M; Hsu, M-L

    2014-02-01

    Functional magnetic resonance imaging (fMRI) has been widely used for investigating the brain representation associated with dental pain evoked by pulpal electrical stimulation. However, because of the heterogeneity of experimental designs and the small sample size of individual studies, the common brain representation regarding dental pain has remained elusive. We used imaging meta-analysis to investigate six dental pain-related fMRI studies (n = 87) and tested 3 hypotheses: (1) Dental pain is associated with the 'core' pain-related network; (2) pain-related brain activation is somatotopically organized in the somatosensory cortex; and (3) dental pain is associated with the cognitive-affective network related to pain. Qualitative and quantitative meta-analyses revealed: (1) common activation of the core pain-related network, including the somatosensory cortex, the insula, and the cingulate cortex; (2) inconsistency in somatotopically organized activation of the primary somatosensory cortex; and (3) common activation in the dorsolateral prefrontal cortex, suggesting a role of re-appraisal and coping in the experience of dental pain. In conclusion, fMRI combined with pulpal stimulation can effectively evoke activity in the pain-related network. The dental pain-related brain representation disclosed the mechanisms of how sensory and cognitive-affective factors shape dental pain, which will help in the development of more effective customized methods for central pain control.

  18. Investigation of spectroscopic, reactive, transport and docking properties of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-6): Combined experimental and computational study

    Science.gov (United States)

    Aswathy, V. V.; Mary, Y. Sheena; Jojo, P. J.; Panicker, C. Yohannan; Bielenica, Anna; Armaković, Stevan; Armaković, Sanja J.; Brzózka, Paulina; Krukowski, Sylwester; Van Alsenoy, C.

    2017-04-01

    The wavenumbers, molecular structure, molecular electrostatic potential, nonlinear optical properties and natural bond orbital analysis of a thiourea derivative, 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-6) were reported. For the title molecule, HOMO is all over the molecule except the CF3 group and LUMO is over the 1,3-substituted phenyl ring PhII, CF3 group and Csbnd S group. The most reactive sites of the molecule are identified with the help of MEP plot analysis. The first hyperpolarizability of the title compound is 38.69 times that of the standard NLO material urea. This study also encompassed the investigation of local reactivity properties by calculation of average local ionization energies and Fukui functions, which values have been mapped to the electron density surface. Bond dissociation energies have been calculated for all single acyclic bonds in order to assess the possibilities for autoxidation process and to determine where degradation could start. Radial distribution functions after molecular dynamics simulations have been calculated in order to determine the atoms with the most pronounced interactions with water. Within Marcus semi-empiric approach, charge hopping properties of the title molecule have been assessed and compared with urea and thiourea molecules. From the molecular docking study, the docked title compound forms a stable complex with cytochrome reductase and got a binding affinity value of -6.3 kcal/mol and hence the title compound can be a lead compound for developing new antifungal agent.

  19. Velocity curve analysis of spectroscopic binary stars EQ Tau, V376 And, V776 Cas, V2377 Oph and V380 Cygni by nonlinear regression

    Directory of Open Access Journals (Sweden)

    K Karami

    2009-12-01

    Full Text Available Using measured radial velocity data of five double-lined spectroscopic binary systems EQ Tau, V376 And, V776 Cas, V2377 Oph and V380 Cygni, we find corresponding orbital and spectroscopic elements via the method introduced by Karami & Teimoorinia and Karami & Mohebi. Our numerical results are in good agreement with those obtained by others using more traditional methods.

  20. DIFFERENTIATION OFAURANTII FRUCTUS IMMATURUSANDFRUCTUS PONICIRI TRIFOLIATAE IMMATURUSBY FLOW-INJECTION WITH ULTRAVIOLET SPECTROSCOPIC DETECTION AND PROTON NUCLEAR MAGNETIC RESONANCE USING PARTIAL LEAST-SQUARES DISCRIMINANT ANALYSIS.

    Science.gov (United States)

    Zhang, Mengliang; Zhao, Yang; Harrington, Peter de B; Chen, Pei

    2016-03-01

    Two simple fingerprinting methods, flow-injection coupled to ultraviolet spectroscopy and proton nuclear magnetic resonance, were used for discriminating between Aurantii fructus immaturus and Fructus poniciri trifoliatae immaturus . Both methods were combined with partial least-squares discriminant analysis. In the flow-injection method, four data representations were evaluated: total ultraviolet absorbance chromatograms, averaged ultraviolet spectra, absorbance at 193, 205, 225, and 283 nm, and absorbance at 225 and 283 nm. Prediction rates of 100% were achieved for all data representations by partial least-squares discriminant analysis using leave-one-sample-out cross-validation. The prediction rate for the proton nuclear magnetic resonance data by partial least-squares discriminant analysis with leave-one-sample-out cross-validation was also 100%. A new validation set of data was collected by flow-injection with ultraviolet spectroscopic detection two weeks later and predicted by partial least-squares discriminant analysis models constructed by the initial data representations with no parameter changes. The classification rates were 95% with the total ultraviolet absorbance chromatograms datasets and 100% with the other three datasets. Flow-injection with ultraviolet detection and proton nuclear magnetic resonance are simple, high throughput, and low-cost methods for discrimination studies.

  1. Reactive, spectroscopic and antimicrobial assessments of 5-[(4-methylphenyl) acetamido]-2-(4-tert-butylphenyl)benzoxazole: Combined experimental and computational study

    Science.gov (United States)

    Mary, Y. Sheena; Alzoman, Nourah Z.; Menon, Vidya V.; Al-Abdullah, Ebtehal S.; El-Emam, Ali A.; Panicker, C. Yohannan; Temiz-Arpaci, Ozlem; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.

    2017-01-01

    The synthesis, FT-IR, FT-Raman and NMR spectral analysis of an antimicrobial active benzoxazole derivative, 5-[(4-methylphenyl)acetamido]-2-(4-tert-butylphenyl) benzoxazole (MPATB) is reported. The localization of HOMO, LUMO plots in the title compound over the title molecule shows the charge transfer in the molecular system through the conjugated paths.The electrophilic and nucleophilic sites are revealed from the molecular electrostatic potential map. The first hyperpolarizability of the title compound is greater than that of the standard nonlinear optical material urea and the title compound and its derivatives are good objects for further research in nonlinear optical analysis. Molecule sites prone to electrophilic attacks have been detected by calculation of average local ionization energies, while calculations of Fukui functions have provided additional information about the local reactivity properties. Bond dissociation energies have been calculated in order to investigate autoxidation possibilities of the title molecule, as well as to determine the weakest bonds and therefore the sites where process of degradation could start. Reactive properties with water have been investigated by molecular dynamics simulations and calculations of radial distribution functions. The compound possessed broad spectrum activity against all of the tested Gram-positive and Gram-negative bacteria and yeasts, their minimum inhibitory concentrations ranging between 8 and 128 μg/ml. The compound exhibited significant antifungal activity (64 μg/ml) against Candida krusei, at same potency with the compared standard drugs fluconazole. The docked title compound forms a stable complex with thymidylate synthase and got a binding affinity value of -8.5 kcal/mol and the title compound can be a lead compound for developing new anti-cancerous drug.

  2. Spectroscopic characterization of enzymatic flax retting: Factor analysis of FT-IR and FT-Raman data

    Science.gov (United States)

    Archibald, D. D.; Henrikssen, G.; Akin, D. E.; Barton, F. E.

    1998-06-01

    Flax retting is a chemical, microbial or enzymatic process which releases the bast fibers from the stem matrix so they can be suitable for mechanical processing before spinning into linen yarn. This study aims to determine the vibrational spectral features and sampling methods which can be used to evaluate the retting process. Flax stems were retted on a small scale using an enzyme mixture known to yield good retted flax. Processed stems were harvested at various time points in the process and the retting was evaluated by conventional methods including weight loss, color difference and Fried's test, a visual ranking of how the stems disintegrate in hot water. Spectroscopic measurements were performed on either whole stems or powders of the fibers that were mechanically extracted from the stems. Selected regions of spectra were baseline and amplitude corrected using a variant of the multiplicative signal correction method. Principal component regression and partial least-squares regression with full cross-validation were used to determine the spectral features and rate of spectral transformation by regressing the spectra against the retting time in hours. FT-Raman of fiber powders and FT-IR reflectance of whole stems were the simplest and most precise methods for monitoring the retting transformation. Raman tracks the retting by measuring the decrease in aromatic signal and subtle changes in the C-H stretching vibrations. The IR method uses complex spectral features in the fingerprint and carbonyl region, many of which are due to polysaccharide components. Both spectral techniques monitor the retting process with greater precision than the reference method.

  3. Space Telescope and Optical Reverberation Mapping Project. V. Optical Spectroscopic Campaign and Emission-line Analysis for NGC 5548

    Science.gov (United States)

    Pei, L.; Fausnaugh, M. M.; Barth, A. J.; Peterson, B. M.; Bentz, M. C.; De Rosa, G.; Denney, K. D.; Goad, M. R.; Kochanek, C. S.; Korista, K. T.; Kriss, G. A.; Pogge, R. W.; Bennert, V. N.; Brotherton, M.; Clubb, K. I.; Dalla Bontà, E.; Filippenko, A. V.; Greene, J. E.; Grier, C. J.; Vestergaard, M.; Zheng, W.; Adams, Scott M.; Beatty, Thomas G.; Bigley, A.; Brown, Jacob E.; Brown, Jonathan S.; Canalizo, G.; Comerford, J. M.; Coker, Carl T.; Corsini, E. M.; Croft, S.; Croxall, K. V.; Deason, A. J.; Eracleous, Michael; Fox, O. D.; Gates, E. L.; Henderson, C. B.; Holmbeck, E.; Holoien, T. W.-S.; Jensen, J. J.; Johnson, C. A.; Kelly, P. L.; Kim, S.; King, A.; Lau, M. W.; Li, Miao; Lochhaas, Cassandra; Ma, Zhiyuan; Manne-Nicholas, E. R.; Mauerhan, J. C.; Malkan, M. A.; McGurk, R.; Morelli, L.; Mosquera, Ana; Mudd, Dale; Muller Sanchez, F.; Nguyen, M. L.; Ochner, P.; Ou-Yang, B.; Pancoast, A.; Penny, Matthew T.; Pizzella, A.; Poleski, Radosław; Runnoe, Jessie; Scott, B.; Schimoia, Jaderson S.; Shappee, B. J.; Shivvers, I.; Simonian, Gregory V.; Siviero, A.; Somers, Garrett; Stevens, Daniel J.; Strauss, M. A.; Tayar, Jamie; Tejos, N.; Treu, T.; Van Saders, J.; Vican, L.; Villanueva, S., Jr.; Yuk, H.; Zakamska, N. L.; Zhu, W.; Anderson, M. D.; Arévalo, P.; Bazhaw, C.; Bisogni, S.; Borman, G. A.; Bottorff, M. C.; Brandt, W. N.; Breeveld, A. A.; Cackett, E. M.; Carini, M. T.; Crenshaw, D. M.; De Lorenzo-Cáceres, A.; Dietrich, M.; Edelson, R.; Efimova, N. V.; Ely, J.; Evans, P. A.; Ferland, G. J.; Flatland, K.; Gehrels, N.; Geier, S.; Gelbord, J. M.; Grupe, D.; Gupta, A.; Hall, P. B.; Hicks, S.; Horenstein, D.; Horne, Keith; Hutchison, T.; Im, M.; Joner, M. D.; Jones, J.; Kaastra, J.; Kaspi, S.; Kelly, B. C.; Kennea, J. A.; Kim, M.; Kim, S. C.; Klimanov, S. A.; Lee, J. C.; Leonard, D. C.; Lira, P.; MacInnis, F.; Mathur, S.; McHardy, I. M.; Montouri, C.; Musso, R.; Nazarov, S. V.; Netzer, H.; Norris, R. P.; Nousek, J. A.; Okhmat, D. N.; Papadakis, I.; Parks, J. R.; Pott, J.-U.; Rafter, S. E.; Rix, H.-W.; Saylor, D. A.; Schnülle, K.; Sergeev, S. G.; Siegel, M.; Skielboe, A.; Spencer, M.; Starkey, D.; Sung, H.-I.; Teems, K. G.; Turner, C. S.; Uttley, P.; Villforth, C.; Weiss, Y.; Woo, J.-H.; Yan, H.; Young, S.; Zu, Y.

    2017-03-01

    We present the results of an optical spectroscopic monitoring program targeting NGC 5548 as part of a larger multiwavelength reverberation mapping campaign. The campaign spanned 6 months and achieved an almost daily cadence with observations from five ground-based telescopes. The Hβ and He II λ4686 broad emission-line light curves lag that of the 5100 Å optical continuum by {4.17}-0.36+0.36 {days} and {0.79}-0.34+0.35 {days}, respectively. The Hβ lag relative to the 1158 Å ultraviolet continuum light curve measured by the Hubble Space Telescope is ˜50% longer than that measured against the optical continuum, and the lag difference is consistent with the observed lag between the optical and ultraviolet continua. This suggests that the characteristic radius of the broad-line region is ˜50% larger than the value inferred from optical data alone. We also measured velocity-resolved emission-line lags for Hβ and found a complex velocity-lag structure with shorter lags in the line wings, indicative of a broad-line region dominated by Keplerian motion. The responses of both the Hβ and He II emission lines to the driving continuum changed significantly halfway through the campaign, a phenomenon also observed for C IV, Lyα, He II(+O III]), and Si IV(+O IV]) during the same monitoring period. Finally, given the optical luminosity of NGC 5548 during our campaign, the measured Hβ lag is a factor of five shorter than the expected value implied by the R BLR-L AGN relation based on the past behavior of NGC 5548.

  4. [Analysis of influencing factors on infrared spectroscopic determination of the content of free silica in quartz sand].

    Science.gov (United States)

    Wang, Xue-Tao; Liu, Jun; Liu, Li-Hua; Zhao, Jian-Yu

    2011-08-01

    To find a suitable method for detecting SiO2 in quartz sand and to analyze the influencing factors on infrared spectroscopic determination of the content of free silica in quartz sand. The infrared spectroscopy was used to detect the free silica content of quartz sand, the various factors of influencing the results were analyzed and the control scheme was proposed. The number of particles less than 5 um and the proportion of free silica content increased with the grinding time. When the grinding time was 10-20 min, the results of detecting the free silica content tended to be stable. When the ashing temperature was below 550 degrees C, there was no effect on the free silica content. Although the silica content decreased slightly at ashing temperature 600 degrees C as compared to ashing temperature 550 degrees C, the difference of the free silica content between 550 degrees C and 600 degrees C was not significant (P > 0.05). When the ashing temperature was 600 degrees C, the free silica content in quartz sand samples did not change obviously in 1 h (F = 4.231, P > 0.05). The free silica content in quartz sand samples decreased significantly at 2 h of ashing time, as compared with 2 h of ashing time (F = 10.231, P 0.05). The free silica contents detected by pyrophosphate determination were significantly higher than those detected by infrared determination for the same quartz sand samples. It is suggested that the method of detecting the free silica contents in quartz sand samples prefers the pyrophosphate determination to infrared determination.

  5. Nuclear magnetic resonance spectroscopic analysis of ethyl ester yield in the transesterification of vegetable oil: an accurate method for a truly quantitative analysis.

    Science.gov (United States)

    Mambrini, Giovanni Pimenta; Ribeiro, Caue; Colnago, Luiz Alberto

    2012-01-01

    Biodiesel has recently gained importance as an alternative to fossil diesel. However, the development of more efficient biodiesel formation processes still depends on the use of fast and accurate analytical techniques to evaluate the conversion degree of the transesterification reaction. Nuclear magnetic resonance (NMR) spectroscopy has been used for this purpose, but some experimental details still need to be addressed. Therefore, in this communication, the experimental conditions for a truly quantitative NMR analysis of biodiesel formation are presented. The longitudinal relaxation time (T(1) ), which is the determining factor for quantitative analysis, was measured using an inversion-recovery method, and a maximum value of 2.35 s was obtained for a biodiesel sample. A linear determination coefficient of r(2)  = 0.99 was obtained when a time delay between pulses longer than 5T(1)  =15 s was used, whereas strong deviations were observed when using shorter delays. Copyright © 2012 John Wiley & Sons, Ltd.

  6. Experimental stress analysis for materials and structures stress analysis models for developing design methodologies

    CERN Document Server

    Freddi, Alessandro; Cristofolini, Luca

    2015-01-01

    This book summarizes the main methods of experimental stress analysis and examines their application to various states of stress of major technical interest, highlighting aspects not always covered in the classic literature. It is explained how experimental stress analysis assists in the verification and completion of analytical and numerical models, the development of phenomenological theories, the measurement and control of system parameters under operating conditions, and identification of causes of failure or malfunction. Cases addressed include measurement of the state of stress in models, measurement of actual loads on structures, verification of stress states in circumstances of complex numerical modeling, assessment of stress-related material damage, and reliability analysis of artifacts (e.g. prostheses) that interact with biological systems. The book will serve graduate students and professionals as a valuable tool for finding solutions when analytical solutions do not exist.

  7. Experimental and numerical analysis for optimal design parameters ...

    Indian Academy of Sciences (India)

    Rajneesh Kaushal

    Finally, the relations established are confirmed experimentally to validate the models. The relations thus established are ... Additionally, the present study is among the first attempts to reveal the effect of humidity on the performance of falling film evaporator. .... and accuracies of instruments used. 2.2 Experimental procedure.

  8. Experimental and Numerical Analysis of Fracture Processes in Concrete

    NARCIS (Netherlands)

    Schlangen, H.E.J.G.

    1993-01-01

    A combined experimental and numerical approach is adopted to investigate fracture processes in concrete. The experimental programme focuses on the failure of concrete subjected to mixed mode I and II loading. The influence of shear load on the nucleation and propagation of cracks in concrete is

  9. Experimental Methods for the Analysis of Optimization Algorithms

    DEFF Research Database (Denmark)

    of solution quality, runtime and other measures; and the third part collects advanced methods from experimental design for configuring and tuning algorithms on a specific class of instances with the goal of using the least amount of experimentation. The contributor list includes leading scientists...

  10. Aromatic hydrazones derived from nicotinic acid hydrazide as fluorimetric pH sensing molecules: Structural analysis by computational and spectroscopic methods in solid phase and in solution

    Science.gov (United States)

    Benković, T.; Kenđel, A.; Parlov-Vuković, J.; Kontrec, D.; Chiş, V.; Miljanić, S.; Galić, N.

    2018-02-01

    Structural analyses of aroylhydrazones were performed by computational and spectroscopic methods (solid state NMR, 1 and 2D NMR spectroscopy, FT-IR (ATR) spectroscopy, Raman spectroscopy, UV-Vis spectrometry and spectrofluorimetry) in solid state and in solution. The studied compounds were N‧-(2,3-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (1), N‧-(2,5-dihydroxyphenylmethylidene)-3-pyridinecarbohydrazide (2), N‧-(3-chloro-2-hydroxy-phenylmethylidene)-3-pyridinecarbohydrazide (3), and N‧-(2-hydroxy-4-methoxyphenyl-methylidene)-3-pyridinecarbohydrazide (4). Both in solid state and in solution, all compounds were in ketoamine form (form I, sbnd COsbnd NHsbnd Ndbnd Csbnd), stabilized by intramolecular H-bond between hydroxyl proton and nitrogen atom of the Cdbnd N group. In solid state, the Cdbnd O group of 1-4 were involved in additional intermolecular H-bond between closely packed molecules. Among hydrazones studied, the chloro- and methoxy-derivatives have shown pH dependent and reversible fluorescence emission connected to deprotonation/protonation of salicylidene part of the molecules. All findings acquired by experimental methods (NMR, IR, Raman, and UV-Vis spectra) were in excellent agreement with those obtained by computational methods.

  11. Structure and spectroscopic analysis of the graphene monolayer film directly grown on the quartz substrate via the HF-CVD technique

    Science.gov (United States)

    Mahmoud, Waleed E.; Al-Hazmi, Farag S.; Al-Ghamdi, A. A.; Shokr, F. S.; Beall, Gary W.; Bronstein, Lyudmila M.

    2016-08-01

    Direct growth of a monolayer graphene film on a quartz substrate by a hot filament chemical vapor deposition technique is reported. The monolayer graphene film prepared was characterized by Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), selected area electron diffraction (SAED), and atomic force microscopy (AFM). The optical properties were studied by spectroscopic elliposmetry. The experimental data were fitted by the Forouhi-Bloomer model to estimate the extinction coefficient and the refractive index of the monolayer graphene film. The refractive index spectrum in the visible region was studied based on the harmonic oscillator model. The lattice dielectric constant, real and imaginary dielectric constants and the ratio of the charge carrier number to the effective mass were determined. The surface and volume energy loss parameters were also found and showed that the value of the surface energy loss is greater than the volume energy loss. The determination of these optical constants will open new avenue for novel applications of graphene films in the field of wave plates, light modulators, ultrahigh-frequency signal processing and LCDs.

  12. Research Directions for Cyber Experimentation: Workshop Discussion Analysis.

    Energy Technology Data Exchange (ETDEWEB)

    DeWaard, Elizabeth [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Deccio, Casey [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Fritz, David Jakob [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Tarman, Thomas D. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-10-01

    Sandia National Laboratories hosted a workshop on August 11, 2017 entitled "Research Directions for Cyber Experimentation," which focused on identifying and addressing research gaps within the field of cyber experimentation , particularly emulation testbeds . This report mainly documents the discussion toward the end of the workshop, which included research gaps such as developing a sustainable research infrastructure, exp anding cyber experimentation, and making the field more accessible to subject matter experts who may not have a background in computer science . Other gaps include methodologies for rigorous experimentation, validation, and uncertainty quantification, which , if addressed, also have the potential to bridge the gap between cyber experimentation and cyber engineering. Workshop attendees presented various ways to overcome these research gaps, however the main conclusion for overcoming these gaps is better commun ication through increased workshops, conferences, email lists, and slack chann els, among other opportunities.

  13. Synthesis, Spectroscopic Properties and DFT Calculation of Novel ...

    Indian Academy of Sciences (India)

    L1) identifies its molecular structure and reveals π-π stacking. The synthetic mechanisms for L2, L3 were studied by density functional theory calculations. And a comprehensive study of spectroscopic properties involving experimental data and ...

  14. Towards experimental validation of an analysis framework for morphing radiators

    Science.gov (United States)

    Bertagne, Christopher L.; Erickson, Lisa R.; Sheth, Rubik B.; Whitcomb, John D.; Hartl, Darren J.

    2016-04-01

    Thermal control is an important aspect of spacecraft design, particularly in the case of crewed vehicles, which must maintain a precise internal temperature at all times in spite of sometimes drastic variations in the external thermal environment and internal heat loads. The successes of the Space Shuttle and International Space Station programs have shown that this can be accomplished in Low Earth Orbit (LEO), however, crewed spacecraft traveling beyond LEO are expected to encounter more challenging thermal conditions with significant variations in both the heat rejection requirements and environment temperature. Such missions will require radiator systems with high turndown ratios, defined as the ratio between the maximum and minimum heat rejection rates achievable by the radiator system. Current radiators are only able to achieve turndown ratios of 3:1, far less than the 12:1 turndown ratio which is expected to be required on future missions. An innovative radiator concept, known as a morphing radiator, uses the temperature-induced shape change of shape memory alloy (SMA) materials to achieve a turndown ratio of at least 12:1. Predicting the thermal and structural behavior of SMA-based morphing radiators is challenging due to the presence of two-way thermomechanical coupling that has not been widely considered in the literature. Previous work has demonstrated the application of a technique known as a partitioned analysis procedure which can be used to simulate the behavior of morphing radiators. This work describes ongoing efforts to evaluate the physical accuracy of this approach by conducting validation studies. A detailed finite element model of a morphing radiator is developed and executed using the framework. Preliminary results show close agreement between the experimental data and model predictions, giving additional confidence in the partitioned approach.

  15. Lateralisation with magnetic resonance spectroscopic imaging in temporal lobe epilepsy: an evaluation of visual and region-of-interest analysis of metabolite concentration images

    Energy Technology Data Exchange (ETDEWEB)

    Vikhoff-Baaz, B. [Sahlgrenska University Hospital, Goeteborg (Sweden); Div. of Medical Physics and Biomedical Engineering, Goeteborg Univ. (Sweden); Goeteborg Univ. (Sweden). Dept. of Radiation Physics; Malmgren, K. [Dept. of Neurology, Goeteborg Univ. (Sweden); Joensson, L.; Ekholm, S. [Dept. of Radiology, Goeteborg Univ. (Sweden); Starck, G. [Div. of Medical Physics and Biomedical Engineering, Goeteborg Univ. (Sweden); Ljungberg, M.; Forssell-Aronsson, E. [Goeteborg Univ. (Sweden). Dept. of Radiation Physics; Uvebrant, P. [Dept. of Paediatrics, Goeteborg Univ. (Sweden)

    2001-09-01

    We carried out spectroscopic imaging (MRSI) on nine consecutive patients with temporal lobe epilepsy being assessed for epilepsy surgery, and nine neurologically healthy, age-matched volunteers. A volume of interest (VOI) was angled along the temporal horns on axial and sagittal images, and symmetrically over the temporal lobes on coronal images. Images showing the concentrations of N-acetylaspartate (NAA) and of choline-containing compounds plus creatine and phosphocreatine (Cho + Cr) were used for lateralisation. We compared assessment by visual inspection and by signal analysis from regions of interest (ROI) in different positions, where side-to-side differences in NAA/(Cho + Cr) ratio were used for lateralisation. The NAA/(Cho + Cr) ratio from the different ROI was also compared with that in the brain stem to assess if the latter could be used as an internal reference, e. g., for identification of bilateral changes. The metabolite concentration images were found useful for lateralisation of temporal lobe abnormalities related to epilepsy. Visual analysis can, with high accuracy, be used routinely. ROI analysis is useful for quantifying changes, giving more quantitative information about spatial distribution and the degree of signal loss. There was a large variation in NAA/(Cho + Cr) values in both patients and volunteers. The brain stem may be used as a reference for identification of bilateral changes. (orig.)

  16. Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine

    Science.gov (United States)

    Costa, Renyer A.; Pitt, Priscilla Olliveira; Pinheiro, Maria Lucia B.; Oliveira, Kelson M. T.; Salomé, Kahlil Schwanka; Barison, Andersson; Costa, Emmanoel Vilaça

    2017-03-01

    A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the C dbnd O bond stretching between the dimeric form and the experimental IR spectra (1654 cm- 1 for the experimental, 1700 cm- 1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of - 8.5 and - 8.3 kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules.

  17. Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine.

    Science.gov (United States)

    Costa, Renyer A; Pitt, Priscilla Olliveira; Pinheiro, Maria Lucia B; Oliveira, Kelson M T; Salomé, Kahlil Schwanka; Barison, Andersson; Costa, Emmanoel Vilaça

    2017-03-05

    A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the CO bond stretching between the dimeric form and the experimental IR spectra (1654cm-1 for the experimental, 1700cm-1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of -8.5 and -8.3kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules. Copyright © 2016 Elsevier B.V. All rights reserved.

  18. Experimental and numerical analysis of cylindrical straw drying

    Directory of Open Access Journals (Sweden)

    Goryl Wojciech

    2017-01-01

    Full Text Available The paper presents experimental and numerical results of the heat and mass transfer in a cylindrical bale of straw. The experimental measurements were made in a specialized stand of straw driers. Flue gasses, comes from straw combustion in the biomass boiler, are used as a drying medium. There were made measurements of humidity and temperature inside the cylindrical straw bale during the drying process. The results were used to prepare the drying rate curve. Moreover, data were used to validate the numerical model of straw drying. The numerical model was performed to depict the heat and mass transfer inside the straw bale. Furthermore, the model was used to optimize the drying process. The paper presents result of experimental and numerical drying rates of cylindrical straw bale and heat and mass transfer in its interior. As a result of the work numerical model was obtained. It satisfactorily describes the mechanisms inside the drying straw bale.

  19. Identification and refinement of martian surface mineralogy using factor analysis and target transformation of near-infrared spectroscopic data

    Science.gov (United States)

    Thomas, Nancy H.; Bandfield, Joshua L.

    2017-07-01

    Factor analysis and target transformation techniques were applied to the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) spectral dataset to identify spectral endmembers, reduce noise, and automate image analysis. These techniques allow for rapid processing of images and identification of weak spectral signals. We have applied the automated technique to over 3000 CRISM images and successfully identified endmembers including phyllosilicates (e.g., serpentine, nontronite, and illite), sulfates (e.g., gypsum), carbonates (e.g., magnesite) and hydrated silica. To test these techniques, factor analysis and target transformation were applied to all available full spectral resolution covering the Nili Fossae region from 1.7 to 2. 6 μm data to identify the occurrence of Mg-carbonate in the region. We have also applied the factor analysis and target transformation as a noise reduction algorithm, which also allows for improved results from other common image analysis techniques, including spectral ratios and index maps.

  20. Experimental Methods for the Analysis of Optimization Algorithms

    DEFF Research Database (Denmark)

    of solution quality, runtime and other measures; and the third part collects advanced methods from experimental design for configuring and tuning algorithms on a specific class of instances with the goal of using the least amount of experimentation. The contributor list includes leading scientists......, computational experiments differ from those in other sciences, and the last decade has seen considerable methodological research devoted to understanding the particular features of such experiments and assessing the related statistical methods. This book consists of methodological contributions on different...

  1. 1H NMR spectroscopic analysis detects metabolic disturbances in rat urine on acute exposure to heavy metal tungsten alloy based metals salt.

    Science.gov (United States)

    Tyagi, Ritu; Rana, Poonam; Gupta, Mamta; Bhatnagar, Deepak; Srivastava, Shatakshi; Roy, Raja; Khushu, Subash

    2014-03-25

    Heavy metal tungsten alloys (HMTAs) have been found to be safer alternatives for making military munitions. Recently, some studies demonstrating the toxic potential of HMTAs have raised concern over the safety issues, and further propose that HMTAs exposure may lead to physiological disturbances as well. To look for the systemic effect of acute toxicity of HMTA based metals salt, (1)H nuclear magnetic resonance ((1)H NMR) spectroscopic profiling of rat urine was carried out. Male Sprague Dawley rats were administered (intraperitoneal) low and high dose of mixture of HMTA based metals salt and NMR spectroscopy was carried out in urine samples collected at 8, 24, 72 and 120 h post dosing (p.d.). Serum biochemical parameters and liver histopathology were also conducted. The (1)H NMR spectra were analysed using multivariate analysis techniques to show the time- and dose-dependent biochemical variations in post HMTA based metals salt exposure. Urine metabolomic analysis showed changes associated with energy metabolism, amino acids, N-methyl nicotinamide, membrane and gut flora metabolites. Multivariate analysis showed maximum variation with best classification of control and treated groups at 24h p.d. At the end of the study, for the low dose group most of the changes at metabolite level reverted to control except for the energy metabolites; whereas, in the high dose group some of the changes still persisted. The observations were well correlated with histopathological and serum biochemical parameters. Further, metabolic pathway analysis clarified that amongst all the metabolic pathways analysed, tricarboxylic acid cycle was most affected at all the time points indicating a switchover in energy metabolism from aerobic to anaerobic. These results suggest that exposure of rats to acute doses of HMTA based metals salt disrupts physiological metabolism with moderate injury to the liver, which might indirectly result from heavy metals induced oxidative stress. Copyright

  2. Analysis of experimental data sets for local scour depth around ...

    African Journals Online (AJOL)

    The performance of soft computing techniques to analyse and interpret the experimental data of local scour depth around bridge abutment, measured at different laboratory conditions and environment, is presented. The scour around bridge piers and abutments is, in the majority of cases, the main reason for bridge failures.

  3. Experimental and theoretical resonator analysis of linear femtosecond dye lasers

    NARCIS (Netherlands)

    Castner, Edward; Korpershoek, J.J.; Wiersma, Douwe

    1990-01-01

    Experimental and theoretical results for a linear cavity, hybrid modelocked femtosecond dye laser are presented. This laser has improved insensitivity to angular misalignment of the cavity mirrors. Two novel linear resonator configurations are designed that allow for yet further improvements of

  4. Experimental Analysis and Model Validation of an Opaque Ventilated Facade

    DEFF Research Database (Denmark)

    López, F. Peci; Jensen, Rasmus Lund; Heiselberg, Per

    2012-01-01

    Natural ventilation is a convenient way of reducing energy consumption in buildings. In this study an experimental module of an opaque ventilated façade (OVF) was built and tested for assessing its potential of supplying free ventilation and air preheating for the building. A numerical model was ...

  5. Analytical and Experimental Vibration Analysis of a Faulty Gear System

    Science.gov (United States)

    Choy, F. K.; Braun, M. J.; Polyshchuk, V.; Zakrajsek, J. J.; Townsend, D. P.; Handschuh, R. F.

    1994-01-01

    A comprehensive analytical procedure was developed for predicting faults in gear transmission systems under normal operating conditions. A gear tooth fault model is developed to simulate the effects of pitting and wear on the vibration signal under normal operating conditions. The model uses changes in the gear mesh stiffness to simulate the effects of gear tooth faults. The overall dynamics of the gear transmission system is evaluated by coupling the dynamics of each individual gear-rotor system through gear mesh forces generated between each gear-rotor system and the bearing forces generated between the rotor and the gearbox structure. The predicted results were compared with experimental results obtained from a spiral bevel gear fatigue test rig at NASA Lewis Research Center. The Wigner-Ville distribution (WVD) was used to give a comprehensive comparison of the predicted and experimental results. The WVD method applied to the experimental results were also compared to other fault detection techniques to verify the WVD's ability to detect the pitting damage, and to determine its relative performance. Overall results show good correlation between the experimental vibration data of the damaged test gear and the predicted vibration from the model with simulated gear tooth pitting damage. Results also verified that the WVD method can successfully detect and locate gear tooth wear and pitting damage.

  6. Experimental Bifurcation Analysis By Control-based Continuation - Determining Stability’

    DEFF Research Database (Denmark)

    Bureau, Emil; Santos, Ilmar; Thomsen, Jon Juel

    2012-01-01

    stable and unstable equilibrium states. We present the ongoing work of developing and applying the control-based continuation method to an experimental mechanical test-rig, consisting of a harmonically forced nonlinear impact oscillator controlled by electromagnetic actuators. Furthermore we propose...

  7. Analysis of experimental data sets for local scour depth around ...

    African Journals Online (AJOL)

    2010-08-17

    Aug 17, 2010 ... This study sought to answer the following questions: Firstly, can data collected .... At the first stage of this study, 7 experimental data sets ...... di Milano, Piazza Leonardo da. Vinci 32, 20133, Milano, Italy. BALLIO F and ORSI E (2000) Time evaluation of scour around bridge abutments. Water Eng. Res.

  8. Experimental Analysis of Voicing Contrast in Igbo Linda Chinelo ...

    African Journals Online (AJOL)

    Ike Odimegwu

    Abstract. This study presents experimental evidence to support the two- way voicing contrast of Igbo stops and fricatives. It also focuses on the phonetic details of Igbo stops and fricatives. Digital recordings of the stops and fricatives were made at a sample rate of 44,100Hz and subsequently analysed in Praat. The study ...

  9. Experimental Analysis of Voicing Contrasts in Igbo | Nkamigbo ...

    African Journals Online (AJOL)

    This study presents experimental evidence to support the twoway voicing contrast of Igbo stops and fricatives. It also focuses on the phonetic details of Igbo stops and fricatives. Digital recordings of the stops and fricatives were made at a sample rate of 44,100Hz and subsequently analysed in Praat. The study looked into ...

  10. Experimental and numerical analysis for optimal design parameters ...

    Indian Academy of Sciences (India)

    Later, the response surface curves are studied using ANOVA. Finally, the relations established are confirmed experimentally to validate the models. The relations thus established are beneficent in furtherance of designing evaporators. Additionally, the presentstudy is among the first attempts to reveal the effect of humidity ...

  11. Constructing parapsychology : a discourse analysis of the accounts of experimental parapsychologists

    OpenAIRE

    Coelho, Claudia Carvalho De Matos Teixeira

    2005-01-01

    This thesis is concerned with parapsychology as a field of experimental science. It is based on the discourse analysis of interviews with experimental parapsychologists, in which they provide accounts of their field, their own research practices and experimental outcomes. Drawing on literature from the fields of parapsychology and social studies of science, experimental parapsychologists are characterised as having an asymmetrical standing within science. Whilst they share with ot...

  12. Molecular recognition and binding of beta-lactamase II from Bacillus cereus with penicillin V and sulbactam by spectroscopic analysis in combination with docking simulation.

    Science.gov (United States)

    Zhang, Yeli; Qiao, Pan; Li, Shuaihua; Feng, Xuan; Bian, Liujiao

    2017-09-01

    The molecular recognition and binding interaction of beta-lactamase II from Bacillus cereus (Bc II) with penicillin V (PV) and sulbactam (Sul) at 277 K were studied by spectroscopic analysis and molecular docking. The results showed that a non-fluorescence static complex was separately formed between Bc II and two ligands, the molecular ratio of Bc II to PV or Sul was both 1:1 in the binding and the binding constants were 2.00 × 10(6) and 3.98 × 10(5) (L/mol), respectively. The negative free energy changes and apparent activation energies indicated that both the binding processes were spontaneous. Molecular docking showed that in the binding process, the whole Sul molecule entered into the binding pocket of Bc II while only part of the whole PV molecule entered into the pocket due to a long side chain, and electrostatic interactions were the major contribution to the binding processes. In addition, a weak conformational change of Bc II was also observed in the molecular recognition and binding process of Bc II with PV or Sul. This study may provide some valuable information for exploring the recognition and binding of proteins with ligands in the binding process and for the design of novel super-antibiotics. Copyright © 2017 John Wiley & Sons, Ltd.

  13. Solid and liquid spectroscopic analysis (SALSA) -- A soft x-ray spectroscopy endstation with a novel flow-through liquid cell

    Energy Technology Data Exchange (ETDEWEB)

    Blum, M.; Weinhardt, L.; Fuchs, O.; Bar, M.; Zhang, Y.; Weigand, M.; Krause, S.; Pookpanratana, S.; Hofmann, T.; Yang, W.; Denlinger, J. D.; Umbach, E.; Heske, C.

    2009-08-06

    We present a novel synchrotron endstation with a flow-through liquid cell designed to study the electronic structure of liquids using soft x-ray spectroscopies. In this cell, the liquid under study is separated from the vacuum by a thin window membrane, such that the sample liquid can be investigated at ambient pressure. The temperature of the probing volume can be varied in a broad range and with a fast temperature response. The optimized design of the cell significantly reduces the amount of required sample liquid and allows the use of different window membrane types necessary to cover a broad energy range. The liquid cell is integrated into the solid and liquid spectroscopic analysis SALSA endstation that includes a high-resolution, high-transmission x-ray spectrometer and a state-of-the-art electron analyzer. The modular design of SALSA also allows the measurement of solid-state samples. The capabilities of the liquid cell and the x-ray spectrometer are demonstrated using a resonant inelastic x-ray scattering map of a 25 wt percent NaOD solution.

  14. Analysis of the Interaction of Dp44mT with Human Serum Albumin and Calf Thymus DNA Using Molecular Docking and Spectroscopic Techniques

    Directory of Open Access Journals (Sweden)

    Zhongjie Xu

    2016-06-01

    Full Text Available Di-2-pyridylketone-4,4,-dimethyl-3-thiosemicarbazone (Dp44mT exhibits significant antitumor activity. However, the mechanism of its pharmacological interaction with human serum albumin (HSA and DNA remains poorly understood. Here, we aimed to elucidate the interactions of Dp44mT with HSA and DNA using MTT assays, spectroscopic methods, and molecular docking analysis. Our results indicated that addition of HSA at a ratio of 1:1 did not alter the cytotoxicity of Dp44mT, but did affect the cytotoxicity of the Dp44mT-Cu complex. Data from fluorescence quenching and UV-VIS absorbance measurements demonstrated that Dp44mT could bind to HSA with a moderate affinity (Ka = approximately 104 M−1. CD spectra revealed that Dp44mT could slightly disrupt the secondary structure of HSA. Dp44mT could also interact with Ct-DNA, but had a moderate binding constant (KEB = approximately 104 M−1. Docking studies indicated that the IB site of HSA, but not the IIA and IIIA sites, could be favorable for Dp44mT and that binding of Dp44mT to HSA involved hydrogen bonds and hydrophobic force, consistent with thermodynamic results from spectral investigations. Thus, the moderate binding affinity of Dp44mT with HSA and DNA partially contributed to its antitumor activity and may be preferable in drug design approaches.

  15. application of covariance analysis to feed/ ration experimental data

    African Journals Online (AJOL)

    Prince Acheampong

    and εij - is a random error component (Smith, 1957). Regression and Correlation Analysis. A regression analysis was used in deriving an equation of the line which describes the shape of the relationship between initial weight and the weight gain. A correlation analysis was used to measure the closeness of the relationship ...

  16. Conformational stability, spectroscopic (FT-IR, FT-Raman and UV-Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory.

    Science.gov (United States)

    Saravanan, S; Balachandran, V

    2015-03-05

    The experimental and theoretical study on the structures and vibrations of 4-hexylacetophenone (abbreviated as 4HAP) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000-400cm(-1) and 3500-100cm(-1) respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) method with 6-311++G(d,p) basis set. The most stable conformer of 4HAP is identified from the computational results. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMEF). The linear polarizability (α) and the first hyperpolarizability (βtot) values of the investigated molecule have been computed using B3LYP and LSDA with 6-311++G(d,p) basis set. Stability of the molecule arising from hyper conjugative interaction and charge transfer delocalization has been analyzed using natural bond orbital (NBO) analysis. The molecule orbital contributions are studied by density of energy states (DOSs). UV-Vis spectrum and effects of solvents have been discussed effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach. Fukui function and Mulliken analysis on atomic charges of the title compound have been calculated. Finally, electrophilic and nucleophilic descriptors of the title molecule have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. Chemical and spectroscopic characterization of a vegetable oil used as dielectric coolant in distribution transformers

    Energy Technology Data Exchange (ETDEWEB)

    Gomez, Neffer A.; Abonia, Rodrigo, E-mail: rodrigo.abonia@correounivalle.edu.co [Departamento de Quimica, Escuela de Ingenieria Electrica, Universidad del Valle, Cali (Colombia); Cadavid, Hector [Grupo GRALTA, Escuela de Ingenieria Electrica, Universidad del Valle, Cali (Colombia); Vargas, Ines H. [Area de Ingenieria de Distribucion, Empresas Publicas de Medellin (EPM), Medellin (Colombia)

    2011-09-15

    In this work, a complete UV-Vis, IR and (1H, 13C and DEPT) NMR spectroscopic analysis was performed for a FR3 vegetable oil sample used as dielectric coolant in an experimental distribution transformer. The same spectroscopic analysis was performed for three used FR3 oil samples (i.e., 4 months in use, 8 months in use and 7 years in use), removed from several operating distribution transformers. Comparison of the data indicated that no significant spectroscopic changes, and hence, no structural changes occurred to the oils by the use. Chemical transformations like catalytic hydrogenation (hardening) and hydrolysis were performed to the FR3 oil sample and the obtained products were analyzed by spectroscopic methods in order to collect further structural information about the FR3 oil. Accelerated aging tests in laboratory were also performed for three FR3 oil samples affording interesting information about the structure of the degradation products. These findings would be valuable to search for a spectroscopy-based technique for monitoring the lifetime and performance of this insulating vegetable oil. (author)

  18. Application of Market Basket Analysis for the Visualization of Transaction Data Based on Human Lifestyle and Spectroscopic Measurements.

    Science.gov (United States)

    Shiokawa, Yuka; Misawa, Takuma; Date, Yasuhiro; Kikuchi, Jun

    2016-03-01

    With the innovation of high-throughput metabolic profiling methods such as nuclear magnetic resonance (NMR), data mining techniques that can reveal valuable information from substantial data sets are constantly desired in this field. In particular, for the analytical assessment of various human lifestyles, advanced computational methods are ultimately needed. In this study, we applied market basket analysis, which is generally applied in social sciences such as marketing, and used transaction data derived from dietary intake information and urinary chemical data generated using NMR and inductively coupled plasma optical emission spectrometry measurements. The analysis revealed several relationships, such as fish diets with high trimethylamine N-oxide excretion and N-methylnicotinamide excreted at higher levels in the morning and produced from a protein that was consumed one day prior. Therefore, market basket analysis can be applied to metabolic profiling to effectively understand the relationships between metabolites and lifestyle.

  19. Measuring liquid crystal anchoring energy strength by spectroscopic ellipsometry

    Science.gov (United States)

    Marino, A.; Tkachenko, V.; Santamato, E.; Bennis, N.; Quintana, X.; Otón, J. M.; Abbate, G.

    2010-04-01

    We describe an experimental procedure for accurate measurement of anchoring energy strength of liquid crystal cells. This technique is based on the possibility of gathering a large amount of very precise data about the linear optical response of the cell in different experimental conditions, using spectroscopic ellipsometry. Then, a careful data analysis exploiting data inversion method, supplemented by simulations from the elastic theory, is able to provide the searched information. The technique has been applied to vertical aligned nematic cells, chosen for its widespread use in the present display market. The results obtained in this particular case together with a thorough comparison with existing alternative techniques, suggest that our technique can be an optimum candidate for the industrial implementation of such measurement. A particular example is fully worked out, giving a result with a precision of 1.5% and an accuracy of 10%.

  20. CFD analysis and experimental comparison of novel roof tile shapes

    Directory of Open Access Journals (Sweden)

    Michele Bottarelli

    2017-06-01

    Using an experimental rig, the air pressure difference and the volumetric flow rate between tiles have been measured for an existing Portoghese tile design over a range of pressures. Then, in order to understand the air flows under different conditions, a three-dimensional computational fluid dynamics (CFD model has been implemented to recreate the full geometry of the rig. The model was calibrated against the aforementioned experimental results, and run with boundary conditions simulating different wind directions. Even in the low velocities typical of average local wind patterns, the fluid dynamic problem remains complex because of the geometry of the gaps between the tiles. However, it has been possible to assess the coefficient of local head loss and then apply it in an analytical relationship between pressure drop and flow rate, taking into account the open area. The results have shown how the wind direction affects the air permeability and, therefore, important insights have been gathered for the design of novel tiles.

  1. Experimental and Mathematical Analysis of Multilayer Insulation below 80 K

    CERN Document Server

    Chorowski, M; Parente, C; Riddone, G

    2000-01-01

    The Large Hadron Collider [1], presently under construction at CERN, will make an extensive use of multilayer insulation system (MLI). The total surface to be insulated will be of about 80000 m2. A mathematical model has been developed to describe the heat flux through MLI from 80 K to 4.2 K. The total heat flux between the layers is the result of three distinct heat transfer modes: radiation, residual gas conduction and solid conduction. The mathematical model enables prediction of MLI behavior with regard to different MLI parameters, such as gas insulation pressure, number of layers and boundary temperatures. The calculated values have been compared to the experimental measurements carried out at CERN. Theoretical and experimental results revealed to be in good agreement, especially for insulation vacuum between 10-5 Pa and 10-3 Pa.

  2. Birefringence of cellotape: Jones representation and experimental analysis

    Energy Technology Data Exchange (ETDEWEB)

    Belendez, Augusto; Frances, Jorge; Neipp, Cristian [Departamento de Fisica, Ingenieria de Sistemas y Teoria de la Senal, Universidad de Alicante, Apartado 99, E-03080 Alicante (Spain); Fernandez, Elena [Departamento de Optica, FarmacologIa y Anatomia, Universidad de Alicante, Apartado 99, E-03080 Alicante (Spain)], E-mail: a.belendez@ua.es

    2010-05-15

    In this paper, we analyse a simple experiment to study the effects of polarized light. A simple optical system composed of a polarizer, a retarder (cellotape) and an analyser is used to study the effect on the polarization state of the light which impinges on the setup. The optical system is characterized by means of a Jones matrix, and a simple procedure based on Jones vectors is used to obtain an expression for the intensity after the light passes through the optical system. The light intensity is measured by a photodetector and the expression obtained theoretically is experimentally validated. By fitting the experimental intensity data, the value of the retardation introduced by the retarder can also be obtained.

  3. An Experimental and Numerical Analysis of Puff Hydrodynamics

    Directory of Open Access Journals (Sweden)

    Saidi MS

    2014-12-01

    Full Text Available The permeability of a tobacco rod in a cigarette increases as it converts into char and ash in the coal. The hot coal introduces a significant resistance to the air flow when air passes through. Through a series of experiments, the cigarette burn line and burn rate, the centerline temperature, and the pressure drop were measured for continuous puffing conditions. The gas viscosity was calculated from the temperature distribution inside the cigarette and applying Sutherland's law. Then, the experimental setup was mathematically modeled from a commercially available CFD (Computational Fluid Dynamics code and, by matching the numerical and experimental results, the changes in coal and filter permeability during puffing were estimated. The numerical simulation successfully reproduced the results of experiments on the air flow through the coal, ventilation holes and paper wrapper.

  4. Experimental analysis of blast mitigation associated with water sheets

    Science.gov (United States)

    Zakrajsek, Andrew J.; Miklaszewski, Eric J.; Guildenbecher, Daniel R.; Son, Steven F.

    2012-03-01

    An explosion yielding a blast wave can cause catastrophic damage to a building and its personnel. This threat defines an immediate importance for understanding blast mitigation techniques via readily available materials. An unconfined mass of water in the form of a free flowing sheet has been experimentally tested and analyzed as a readily available mitigant. A single water sheet, with an approximate sheet thickness of 3 mm, was experimentally tested with an explosively driven shock tube at three different standoff distances. At the strongest shock strength considered, the water sheet decreased the peak overpressure of the blast wave by 80% and the impulse by 60%. Additionally, the peak overpressure transmitted through the water sheet was roughly constant regardless of standoff distance and explosive strength.

  5. Experimental and Quasi-Experimental Studies of Inquiry-Based Science Teaching: A Meta-Analysis

    Science.gov (United States)

    Furtak, Erin Marie; Seidel, Tina; Iverson, Heidi; Briggs, Derek C.

    2012-01-01

    Although previous meta-analyses have indicated a connection between inquiry-based teaching and improved student learning, the type of instruction characterized as inquiry based has varied greatly, and few have focused on the extent to which activities are led by the teacher or student. This meta-analysis introduces a framework for inquiry-based…

  6. The "Journal of the Experimental Analysis of Behavior" at Zero, Fifty, and One Hundred

    Science.gov (United States)

    Catania, A. Charles

    2008-01-01

    The experimental content areas represented in "JEAB" in its first volume (1958) and fifty 50 years later in Volume 87 are in many ways similar with regard to research on schedules of reinforcement, research with human subjects, and several other topics. Experimental analysis has not been displaced by quantitative analysis. Much less research on…

  7. Finite Element and Experimental Analysis of Function of Plastic Clips

    OpenAIRE

    Honarpardaz, Mohammad Mahdi

    2011-01-01

    The aim of this work is to investigate the function of plastic clips which are used to join different parts, during mounting and dismounting processes. The clips are made of POM and will be mounted on steel plates. The study is undertaken using experimental and numerical methods. In experiments, the mounting and dismounting forces are measured with respect to vertical displacement of the clips related to the plate. The numerical method is performed using structural implicit non-linear quasi-s...

  8. Experimental methods for the analysis of optimization algorithms

    CERN Document Server

    Bartz-Beielstein, Thomas; Paquete, Luis; Preuss, Mike

    2010-01-01

    In operations research and computer science it is common practice to evaluate the performance of optimization algorithms on the basis of computational results, and the experimental approach should follow accepted principles that guarantee the reliability and reproducibility of results. However, computational experiments differ from those in other sciences, and the last decade has seen considerable methodological research devoted to understanding the particular features of such experiments and assessing the related statistical methods. This book consists of methodological contributions on diffe

  9. Experimental analysis of injection characteristics using biodiesel fuel

    OpenAIRE

    Kegl, Breda; Hribernik, Aleš

    2012-01-01

    This paper deals with injection characteristics using different fuels at different fuel temperatures. The fuels under consideration are neat biodiesel from rapeseed oil and some blends with diesel as well as neat mineral diesel D2. The fuel and fuel temperature influences are investigated experimentally in the mechanically controlled diesel fuel injection M system. At first, attention is focused on the injection characteristics, especially on fuelling, mean injection rate, mean injection pres...

  10. [Experimental analysis of finishing lines in ceramometal restorations].

    Science.gov (United States)

    Gascón, F; Gil, J A; Fons, A; Badal, R

    1990-11-01

    The preparation is the first step of any tooth reconstruction. The biological integration of the protesis is depending on the marginal adaptation (finish line of the preparation), occlusal adaptation (occlusal reduction), longevity of the restoration (retention and luting) and esthetics. The effect the two finish line of the preparation is studied using experimental design. In porcelain-fused-to-metal the finish line of the preparation in chanfer is superior at the beveled shoulder, because proportioning better marginal adaptation.

  11. The Role of Emotions on Risk Preferences : An Experimental Analysis

    OpenAIRE

    Conte, Anna; Levati, M. Vittoria; Nardi, Chiara

    2013-01-01

    In the last decades, there has been a large volume of research showing that emotions do have relevant effects on decision-making. We contribute to this literature by experimentally investigating the impact of four specific emotional states - joviality, sadness, fear, and anger - on risk attitudes. In order to do so, we fit two models of behaviour under risk: the Expected Utility model (EU) and the Rank Dependent Expected Utility model (RDEU), assuming several functional forms of the weighting...

  12. Experimental facility for analysis of biomass combustion characteristics

    Directory of Open Access Journals (Sweden)

    Miljković Biljana M.

    2015-01-01

    Full Text Available The objective of the present article is to present an experimental facility which was designed and built at the Faculty of Technical Sciences in order to study the combustion of different sorts of biomass and municipal solid waste. Despite its apparent simplicity, direct combustion is a complex process from a technological point of view. Conventional combustion equipment is not designed for burning agricultural residues. Devices for agricultural waste combustion are still in the development phase, which means that adequate design solution is presently not available at the world market. In order to construct a boiler and achieve optimal combustion conditions, it is necessary to develop a mathematical model for biomass combustion. Experimental facility can be used for the collection of data necessary for detailed modelling of real grate combustor of solid biomass fuels. Due to the complexity of the grate combustion process, its mathematical models and simulation software tools must be developed and verified using experimental data. This work highlights the properties required for the laboratory facility designed for the examination of biomass combustion and discusses design and operational issues.

  13. Sensible Heat Transfer during Droplet Cooling: Experimental and Numerical Analysis

    Directory of Open Access Journals (Sweden)

    Emanuele Teodori

    2017-06-01

    Full Text Available This study presents the numerical reproduction of the entire surface temperature field resulting from a water droplet spreading on a heated surface, which is compared with experimental data. High-speed infrared thermography of the back side of the surface and high-speed images of the side view of the impinging droplet were used to infer on the solid surface temperature field and on droplet dynamics. Numerical reproduction of the phenomena was performed using OpenFOAM CFD toolbox. An enhanced volume of fluid (VOF model was further modified for this purpose. The proposed modifications include the coupling of temperature fields between the fluid and the solid regions, to account for transient heat conduction within the solid. The results evidence an extremely good agreement between the temporal evolution of the measured and simulated spreading factors of the considered droplet impacts. The numerical and experimental dimensionless surface temperature profiles within the solid surface and along the droplet radius, were also in good agreement. Most of the differences were within the experimental measurements uncertainty. The numerical results allowed relating the solid surface temperature profiles with the fluid flow. During spreading, liquid recirculation within the rim, leads to the appearance of different regions of heat transfer that can be correlated with the vorticity field within the droplet.

  14. Spectroscopic analysis of the role of extractives on heat-induced discoloration of black locust (Robinia pseudoacacia)

    Science.gov (United States)

    Yao Chen; Yongming Fan; Jianmin Gao; Mandla A. Tshabalala; Nicole M. Stark

    2012-01-01

    To investigate the role of extractives on heat-induced discoloration of wood, samples of black locust (Robinia pseudoacacia) wood flour were extracted with various solvents prior to heat-treatment. Analysis of their color parameters and chromophoric structures showed that the chroma value of the unextracted sample decreased while that of the...

  15. Spectroscopic diagnostics of plasma during laser processing of aluminium

    Science.gov (United States)

    Lober, R.; Mazumder, J.

    2007-10-01

    The role of the plasma in laser-metal interaction is of considerable interest due to its influence in the energy transfer mechanism in industrial laser materials processing. A 10 kW CO2 laser was used to study its interaction with aluminium under an argon environment. The objective was to determine the absorption and refraction of the laser beam through the plasma during the processing of aluminium. Laser processing of aluminium is becoming an important topic for many industries, including the automobile industry. The spectroscopic relative line to continuum method was used to determine the electron temperature distribution within the plasma by investigating the 4158 Å Ar I line emission and the continuum adjacent to it. The plasmas are induced in 1.0 atm pure Ar environment over a translating Al target, using f/7 and 10 kW CO2 laser. Spectroscopic data indicated that the plasma composition and behaviour were Ar-dominated. Experimental results indicated the plasma core temperature to be 14 000-15 300 K over the incident range of laser powers investigated from 5 to 7 kW. It was found that 7.5-29% of the incident laser power was absorbed by the plasma. Cross-section analysis of the melt pools from the Al samples revealed the absence of any key-hole formation and confirmed that the energy transfer mechanism in the targets was conduction dominated for the reported range of experimental data.

  16. Identification of Enterococcus, Streptococcus, and Staphylococcus by Multivariate Analysis of Proton Magnetic Resonance Spectroscopic Data from Plate Cultures

    Science.gov (United States)

    Bourne, Roger; Himmelreich, Uwe; Sharma, Ansuiya; Mountford, Carolyn; Sorrell, Tania

    2001-01-01

    A new fingerprinting technique with the potential for rapid identification of bacteria was developed by combining proton magnetic resonance spectroscopy (1H MRS) with multivariate statistical analysis. This resulted in an objective identification strategy for common clinical isolates belonging to the bacterial species Staphylococcus aureus, Staphylococcus epidermidis, Enterococcus faecalis, Streptococcus pneumoniae, Streptococcus pyogenes, Streptococcus agalactiae, and the Streptococcus milleri group. Duplicate cultures of 104 different isolates were examined one or more times using 1H MRS. A total of 312 cultures were examined. An optimized classifier was developed using a bootstrapping process and a seven-group linear discriminant analysis to provide objective classification of the spectra. Identification of isolates was based on consistent high-probability classification of spectra from duplicate cultures and achieved 92% agreement with conventional methods of identification. Fewer than 1% of isolates were identified incorrectly. Identification of the remaining 7% of isolates was defined as indeterminate. PMID:11474013

  17. Metabolic profiling of recombinant Escherichia coli cultivations based on high-throughput FT-MIR spectroscopic analysis.

    Science.gov (United States)

    Sales, Kevin C; Rosa, Filipa; Cunha, Bernardo R; Sampaio, Pedro N; Lopes, Marta B; Calado, Cecília R C

    2017-03-01

    Escherichia coli is one of the most used host microorganism for the production of recombinant products, such as heterologous proteins and plasmids. However, genetic, physiological and environmental factors influence the plasmid replication and cloned gene expression in a highly complex way. To control and optimize the recombinant expression system performance, it is very important to understand this complexity. Therefore, the development of rapid, highly sensitive and economic analytical methodologies, which enable the simultaneous characterization of the heterologous product synthesis and physiologic cell behavior under a variety of culture conditions, is highly desirable. For that, the metabolic profile of recombinant E. coli cultures producing the pVAX-lacZ plasmid model was analyzed by rapid, economic and high-throughput Fourier Transform Mid-Infrared (FT-MIR) spectroscopy. The main goal of the present work is to show as the simultaneous multivariate data analysis by principal component analysis (PCA) and direct spectral analysis could represent a very interesting tool to monitor E. coli culture processes and acquire relevant information according to current quality regulatory guidelines. While PCA allowed capturing the energetic metabolic state of the cell, e.g. by identifying different C-sources consumption phases, direct FT-MIR spectral analysis allowed obtaining valuable biochemical and metabolic information along the cell culture, e.g. lipids, RNA, protein synthesis and turnover metabolism. The information achieved by spectral multivariate data and direct spectral analyses complement each other and may contribute to understand the complex interrelationships between the recombinant cell metabolism and the bioprocess environment towards more economic and robust processes design according to Quality by Design framework. © 2016 American Institute of Chemical Engineers Biotechnol. Prog., 33:285-298, 2017. © 2016 American Institute of Chemical Engineers.

  18. Experimental and finite element analysis of fracture criterion in ...

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    z o. (a) θ r. (b). Figure 5. (a) Creation of crack tip elements (3-D, 20-noded structural solid). (b) Determination of stress value at the node having maximum displacement. 6.4 Nonlinear analysis. Elastic-plastic finite element analysis can be considered as an extension of elastic by incorporating extra conditions pertaining to ...

  19. Fast spectroscopic multiple analysis (FASMA) for brain tumor classification: a clinical decision support system utilizing multi-parametric 3T MR data.

    Science.gov (United States)

    Tsolaki, Evangelia; Svolos, Patricia; Kousi, Evanthia; Kapsalaki, Eftychia; Fezoulidis, Ioannis; Fountas, Konstantinos; Theodorou, Kyriaki; Kappas, Constantine; Tsougos, Ioannis

    2015-07-01

    A clinical decision support system (CDSS) for brain tumor classification can be used to assist in the diagnosis and grading of brain tumors. A Fast Spectroscopic Multiple Analysis (FASMA) system that uses combinations of multiparametric MRI data sets was developed as a CDSS for brain tumor classification. MRI metabolic ratios and spectra, from long and short TE, respectively, as well as diffusion and perfusion data were acquired from the intratumoral and peritumoral area of 126 patients with untreated intracranial tumors. These data were categorized based on the pathology, and different machine learning methods were evaluated regarding their classification performance for glioma grading and differentiation of infiltrating versus non-infiltrating lesions. Additional databases were embedded to the system, including updated literature values of the related MR parameters and typical tumor characteristics (imaging and histological), for further comparisons. Custom Graphical User Interface (GUI) layouts were developed to facilitate classification of the unknown cases based on the user's available MR data. The highest classification performance was achieved with a support vector machine (SVM) using the combination of all MR features. FASMA correctly classified 89 and 79% in the intratumoral and peritumoral area, respectively, for cases from an independent test set. FASMA produced the correct diagnosis, even in the misclassified cases, since discrimination between infiltrative versus non-infiltrative cases was possible. FASMA is a prototype CDSS, which integrates complex quantitative MR data for brain tumor characterization. FASMA was developed as a diagnostic assistant that provides fast analysis, representation and classification for a set of MR parameters. This software may serve as a teaching tool on advanced MRI techniques, as it incorporates additional information regarding typical tumor characteristics derived from the literature.

  20. Experimental Analysis of Reduced-Sized Coplanar Waveguide Transmission Lines

    Science.gov (United States)

    Ponchak, George E.

    2002-01-01

    An experimental investigation of the use of capacitive loading of coplanar waveguides to reduce their line length and, thus the size, of monolithic microwave integrated circuits is presented. The reduced sized coplanar waveguides are compared to unloaded transmission lines and to lumped element transmission line segments. The phase bandwidth, defined by 2 percent error in S(sub 21), and the return loss bandwidth, defined by a return loss greater than 15 dB, of coplanar waveguides reduced from 0 to 90 percent are compared, and the insertion loss as a function of the size reduction is presented.

  1. Experimental Analysis of Bisbenzocyclobutene Bonded Capacitive Micromachined Ultrasonic Transducers

    OpenAIRE

    Manwar, Rayyan; Chowdhury, Sazzadur

    2016-01-01

    Experimental measurement results of a 1.75 mm ? 1.75 mm footprint area Capacitive Micromachined Ultrasonic Transducer (CMUT) planar array fabricated using a bisbenzocyclobutene (BCB)-based adhesive wafer bonding technique has been presented. The array consists of 40 ? 40 square diaphragm CMUT cells with a cavity thickness of 900 nm and supported by 10 ?m wide dielectric spacers patterned on a thin layer of BCB. A 150 ?m wide one ?m thick gold strip has been used as the contact pad for gold wi...

  2. Floor Heating with Displacement Ventilation: An Experimental and Numerical Analysis

    DEFF Research Database (Denmark)

    Causone, Francesco; Olesen, Bjarne W.; Corgnati, S.P.

    2010-01-01

    The effect of floor heating combined with displacement ventilation (DV) on thermal indoor environments and indoor air quality (IAQ) was studied by means of CFD. The numerical model was validated with experimental data. A typical office room was simulated, and one of the occupants was considered...... to simulate different kinds of contaminant sources, under the same boundary conditions. It was found that DV does not guarantee a better IAQ than full mixing when contaminant sources are not linked to heat sources, even when floor heating is used. Contaminants produced by powerful heat sources require high...

  3. The clustering of galaxies in the completed SDSS-III Baryon Oscillation Spectroscopic Survey: towards a computationally efficient analysis without informative priors

    Science.gov (United States)

    Pellejero-Ibanez, Marcos; Chuang, Chia-Hsun; Rubiño-Martín, J. A.; Cuesta, Antonio J.; Wang, Yuting; Zhao, Gongbo; Ross, Ashley J.; Rodríguez-Torres, Sergio; Prada, Francisco; Slosar, Anže; Vazquez, Jose A.; Alam, Shadab; Beutler, Florian; Eisenstein, Daniel J.; Gil-Marín, Héctor; Grieb, Jan Niklas; Ho, Shirley; Kitaura, Francisco-Shu; Percival, Will J.; Rossi, Graziano; Salazar-Albornoz, Salvador; Samushia, Lado; Sánchez, Ariel G.; Satpathy, Siddharth; Seo, Hee-Jong; Tinker, Jeremy L.; Tojeiro, Rita; Vargas-Magaña, Mariana; Brownstein, Joel R.; Nichol, Robert C.; Olmstead, Matthew D.

    2017-07-01

    We develop a new computationally efficient methodology called double-probe analysis with the aim of minimizing informative priors (those coming from extra probes) in the estimation of cosmological parameters. Using our new methodology, we extract the dark energy model-independent cosmological constraints from the joint data sets of the Baryon Oscillation Spectroscopic Survey (BOSS) galaxy sample and Planck cosmic microwave background (CMB) measurements. We measure the mean values and covariance matrix of {R, la, Ωbh2, ns, log(As), Ωk, H(z), DA(z), f(z)σ8(z)}, which give an efficient summary of the Planck data and two-point statistics from the BOSS galaxy sample. The CMB shift parameters are R=√{Ω _m H_0^2} r(z_*) and la = πr(z*)/rs(z*), where z* is the redshift at the last scattering surface, and r(z*) and rs(z*) denote our comoving distance to the z* and sound horizon at z*, respectively; Ωb is the baryon fraction at z = 0. This approximate methodology guarantees that we will not need to put informative priors on the cosmological parameters that galaxy clustering is unable to constrain, I.e. Ωbh2 and ns. The main advantage is that the computational time required for extracting these parameters is decreased by a factor of 60 with respect to exact full-likelihood analyses. The results obtained show no tension with the flat Λ cold dark matter (ΛCDM) cosmological paradigm. By comparing with the full-likelihood exact analysis with fixed dark energy models, on one hand we demonstrate that the double-probe method provides robust cosmological parameter constraints that can be conveniently used to study dark energy models, and on the other hand we provide a reliable set of measurements assuming dark energy models to be used, for example, in distance estimations. We extend our study to measure the sum of the neutrino mass using different methodologies, including double-probe analysis (introduced in this study), full-likelihood analysis and single-probe analysis

  4. Characterisation of bhringaraj and guduchi herb by ICP-MS analysis, optical absorption, infrared and EPR spectroscopic methods

    Science.gov (United States)

    Reddy, S. Lakshmi; Fayazuddin, Md.; Reddy, N. C. G.; Ahmad, Adeel; Reddy, G. Siva; Rao, P. Sambasiva; Reddy, B. Jagannatha; Frost, R. L.

    2008-11-01

    Leaves of bhringaraj and guduchi herb of Kadapa district of Andhra Pradesh, India, are dried and powdered. ICP-MS analysis of samples indicates that copper is present in both the samples. An EPR study of guduchi sample also confirms the presence of Fe(III) whereas Eclipta alba confirms the presence of Fe(III), Mn(II) and Cu(II). Optical absorption spectrum of guduchi indicates that Cu(II) is present in rhombically distorted octahedral environment. NIR and IR results are due to carbonate fundamentals.

  5. Integrative Temporo-Spatial, Mineralogic, Spectroscopic, and Proteomic Analysis of Postnatal Enamel Development in Teeth with Limited Growth

    Directory of Open Access Journals (Sweden)

    Mirali Pandya

    2017-10-01

    Full Text Available Tooth amelogenesis is a complex process beginning with enamel organ cell differentiation and enamel matrix secretion, transitioning through changes in ameloblast polarity, cytoskeletal, and matrix organization, that affects crucial biomineralization events such as mineral nucleation, enamel crystal growth, and enamel prism organization. Here we have harvested the enamel organ including the pliable enamel matrix of postnatal first mandibular mouse molars during the first 8 days of tooth enamel development to conduct a step-wise cross-sectional analysis of the changes in the mineral and protein phase. Mineral phase diffraction pattern analysis using single-crystal, powder sample X-ray diffraction analysis indicated conversion of calcium phosphate precursors to partially fluoride substituted hydroxyapatite from postnatal day 4 (4 dpn onwards. Attenuated total reflectance spectra (ATR revealed a substantial elevation in phosphate and carbonate incorporation as well as structural reconfiguration between postnatal days 6 and 8. Nanoscale liquid chromatography coupled with tandem mass spectrometry (nanoLC-MS/MS demonstrated highest protein counts for ECM/cell surface proteins, stress/heat shock proteins, and alkaline phosphatase on postnatal day 2, high counts for ameloblast cytoskeletal proteins such as tubulin β5, tropomyosin, β-actin, and vimentin on postnatal day 4, and elevated levels of cofilin-1, calmodulin, and peptidyl-prolyl cis-trans isomerase on day 6. Western blot analysis of hydrophobic enamel proteins illustrated continuously increasing amelogenin levels from 1 dpn until 8 dpn, while enamelin peaked on days 1 and 2 dpn, and ameloblastin on days 1–5 dpn. In summary, these data document the substantial changes in the enamel matrix protein and mineral phase that take place during postnatal mouse molar amelogenesis from a systems biological perspective, including (i relatively high levels of matrix protein expression during the early

  6. Magnetic field profile analysis for gyrotron experimental investigation

    Science.gov (United States)

    Pagonakis, Ioannis Gr.; Avramidis, Konstantinos A.; Gantenbein, Gerd; Rzesnicki, Tomasz; Samartsev, Andrey; Jelonnek, John

    2017-03-01

    The external applied magnetic field plays a main role on the gyrotron operation. Even if the gyrotron design is optimized for the nominal magnetic profile, it is possible the performance to be better for an alternative one. This unexpected result can happen for several reasons, such as the manufacturing imperfections, the misalignment issues, and several unknown factors in gyrotron theory and design. The systematic experimental investigation of the gyrotron in different magnetic profiles is very important for the optimization of the gyrotron operation and for the better understanding of the gyrotron behavior. In this sense, an analytical approach for the definition of the appropriate magnetic profiles based on the beam characteristics instead of the coil currents definition is proposed for a systematic experimental study. Using this technique, operational maps in the space of the important magnetic profile parameters are developed, which are very useful for the characterization of the gyrotron performance. For the demonstration of this idea, the operational maps of the short-pulse prototype of the 170 GHz, 1 MW European ITER gyrotron project are presented.

  7. Experimental Investigation and Analysis of an Annular Pogo Accumulator

    Science.gov (United States)

    Peugeot, John; Schwarz, Jordan; Yang, H. Q.; Zoladz, Tom

    2011-01-01

    An experimental investigation was conducted on a scaled annular pogo accumulator for the Ares I Upper Stage. The test article was representative of the LO2 feedline and preliminary accumulator design, and included multiple designs of a perforated ring connecting the accumulator to the core feedline flow. The system was pulse tested in water over a range of pulse frequency and flow rates. Time dependent measurements of pressure at various locations in the test article were used to extract system compliance, inertance, and resistance. Preliminary results indicated a significant deviation from standard orifice flow theory and suggest a strong dependence on feedline average velocity. In addition, several CFD analyses were conducted to investigate the details of the time variant flow field. Both two-dimensional and three-dimensional simulations were performed with time varying boundary conditions used to represent system pulsing. The CFD results compared well with the sub-scale results and demonstrated the influence of feedline average velocity on the flow into and out of the accumulator. This paper presents updated results of the investigation including a parametric design space for determining resistance characteristics. Using the updated experimental results a new scaling relationship has been defined for shear flow over a cavity. A comparison of sub-scale and full scale CFD simulations provided early verification of the scaling of the fluid flowfield and resistance characteristics.

  8. The schism between experimental and applied behavior analysis: Is it real and who cares?

    Science.gov (United States)

    Poling, A; Picker, M; Grossett, D; Hall-Johnson, E; Holbrook, M

    1981-01-01

    This paper addresses the relationship between the experimental analysis of behavior and applied behavior analysis. Citation data indicate that across time the Journal of the Experimental Analysis of Behavior, and other experimental sources, have been referenced increasingly infrequently in the Journal of Applied Behavior Analysis, Behavior Therapy, and Behavior Research and Therapy. Such sources are now rarely cited in these journals, and never have been regularly referenced in Behavior Modification. Although their proper interpretation is far from certain, these data partially support recent suggestions that the experimental analysis of behavior and applied behavior analysis are largely separate, insular fields. A questionnaire, mailed to the editorial staffs of the Journal of the Experimental Analysis of Behavior and the Journal of Applied Behavior Analysis, was intended to gather further information about the alleged schism between the fields. Few respondents regularly read both journals, publish in both journals, or find both journals useful in their current research efforts. The majority of editors of both journals indicated that the fields were growing apart, although there was no consensus that this is harmful for behavior analysis. Most editors of the Journal of Applied Behavior Analysis reported that research published in the Journal of the Experimental Analysis of Behavior has decreased in value to applied researchers across time; most editors of the Journal of the Experimental Analysis of Behavior indicated that research published there has not changed in applied value. Several respondents commented at length concerning the relationship of experimental and applied behavior analysis. These comments, many of which appear in the article, reveal a marked plurality of views.

  9. The schism between experimental and applied behavior analysis: Is it real and who cares? 1

    Science.gov (United States)

    Poling, Alan; Picker, Mitchell; Grossett, Deborah; Hall-Johnson, Earl; Holbrook, Maurice

    1981-01-01

    This paper addresses the relationship between the experimental analysis of behavior and applied behavior analysis. Citation data indicate that across time the Journal of the Experimental Analysis of Behavior, and other experimental sources, have been referenced increasingly infrequently in the Journal of Applied Behavior Analysis, Behavior Therapy, and Behavior Research and Therapy. Such sources are now rarely cited in these journals, and never have been regularly referenced in Behavior Modification. Although their proper interpretation is far from certain, these data partially support recent suggestions that the experimental analysis of behavior and applied behavior analysis are largely separate, insular fields. A questionnaire, mailed to the editorial staffs of the Journal of the Experimental Analysis of Behavior and the Journal of Applied Behavior Analysis, was intended to gather further information about the alleged schism between the fields. Few respondents regularly read both journals, publish in both journals, or find both journals useful in their current research efforts. The majority of editors of both journals indicated that the fields were growing apart, although there was no consensus that this is harmful for behavior analysis. Most editors of the Journal of Applied Behavior Analysis reported that research published in the Journal of the Experimental Analysis of Behavior has decreased in value to applied researchers across time; most editors of the Journal of the Experimental Analysis of Behavior indicated that research published there has not changed in applied value. Several respondents commented at length concerning the relationship of experimental and applied behavior analysis. These comments, many of which appear in the article, reveal a marked plurality of views. PMID:22478543

  10. Anatomic segmentation improves prostate cancer detection with artificial neural networks analysis of 1H magnetic resonance spectroscopic imaging.

    Science.gov (United States)

    Matulewicz, Lukasz; Jansen, Jacobus F A; Bokacheva, Louisa; Vargas, Hebert Alberto; Akin, Oguz; Fine, Samson W; Shukla-Dave, Amita; Eastham, James A; Hricak, Hedvig; Koutcher, Jason A; Zakian, Kristen L

    2014-12-01

    To assess whether an artificial neural network (ANN) model is a useful tool for automatic detection of cancerous voxels in the prostate from (1)H-MRSI datasets and whether the addition of information about anatomical segmentation improves the detection of cancer. The Institutional Review Board approved this HIPAA-compliant study and waived informed consent. Eighteen men with prostate cancer (median age, 55 years; range, 36-71 years) who underwent endorectal MRI/MRSI before radical prostatectomy were included in this study. These patients had at least one cancer area on whole-mount histopathological map and at least one matching MRSI voxel suspicious for cancer detected. Two ANN models for automatic classification of MRSI voxels in the prostate were implemented and compared: model 1, which used only spectra as input, and model 2, which used the spectra plus information from anatomical segmentation. The models were trained, tested and validated using spectra from voxels that the spectroscopist had designated as cancer and that were verified on histopathological maps. At ROC analysis, model 2 (AUC = 0.968) provided significantly better (P = 0.03) classification of cancerous voxels than did model 1 (AUC = 0.949). Automatic analysis of prostate MRSI to detect cancer using ANN model is feasible. Application of anatomical segmentation from MRI as an additional input to ANN improves the accuracy of detecting cancerous voxels from MRSI. © 2013 Wiley Periodicals, Inc.

  11. Raman Spectroscopic Analysis of Biochemical Changes in Individual Triglyceride-Rich Lipoproteins in the Pre- and Postprandial State

    Energy Technology Data Exchange (ETDEWEB)

    Chan, J; Motton, D; Rutledge, J; Keim, N; Huser, T

    2004-09-13

    Individual triglyceride-rich lipoprotein (TGRL) particles derived from human volunteers are non-destructively analyzed by laser tweezers Raman microspectroscopy and information on their composition and distribution is obtained. The Raman signature of single optically trapped very low-density lipoproteins (VLDL), a subclass of TGRL, which play an important role in cardiovascular disease, exhibits distinct peaks associated with molecular vibrations of fatty acids, proteins, lipids, and structural rearrangements of lipids. Our analysis of pre- and postprandial VLDL exhibits the signature of biochemical changes in individual lipoprotein particles following the consumption of meals. Interaction of VLDL with endothelium leads to the breakdown of complex triacylglycerols and the formation of a highly ordered core of free saturated fatty acids in the particle. A particle distribution analysis reveals trends in the degree to which this process has occurred in particles at different times during the postprandial period. Differences in particle distributions based on the different ratios of polyunsaturated to saturated fats in the consumed meals are also easily discerned. Individual lipoprotein particles hydrolyzed in-vitro through addition of lipoprotein lipase (LpL) exhibit strikingly similar changes in their Raman spectra. These results demonstrate the feasibility of monitoring the dynamics of lipid metabolism of individual TGRL particles as they interact with LpL in the endothelial cell wall using Raman spectroscopy.

  12. Viscoelasticity of Axisymmetric Composite Structures: Analysis and Experimental Validation

    Science.gov (United States)

    2013-02-01

    analysis can be applied to composite pressure vessels, gun barrels, and flywheels . 15. SUBJECT TERMS viscoelasticity, creep, composite, gun barrel... flywheel 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT UU 18. NUMBER OF PAGES 28 19a. NAME OF RESPONSIBLE PERSON Jerome T...method to study the viscoelastic behavior of thick-walled composite cylinders. The analysis can be applied to the design of flywheel machinery and

  13. Automatic and objective oral cancer diagnosis by Raman spectroscopic detection of keratin with multivariate curve resolution analysis

    Science.gov (United States)

    Chen, Po-Hsiung; Shimada, Rintaro; Yabumoto, Sohshi; Okajima, Hajime; Ando, Masahiro; Chang, Chiou-Tzu; Lee, Li-Tzu; Wong, Yong-Kie; Chiou, Arthur; Hamaguchi, Hiro-O.

    2016-01-01

    We have developed an automatic and objective method for detecting human oral squamous cell carcinoma (OSCC) tissues with Raman microspectroscopy. We measure 196 independent Raman spectra from 196 different points of one oral tissue sample and globally analyze these spectra using a Multivariate Curve Resolution (MCR) analysis. Discrimination of OSCC tissues is automatically and objectively made by spectral matching comparison of the MCR decomposed Raman spectra and the standard Raman spectrum of keratin, a well-established molecular marker of OSCC. We use a total of 24 tissue samples, 10 OSCC and 10 normal tissues from the same 10 patients, 3 OSCC and 1 normal tissues from different patients. Following the newly developed protocol presented here, we have been able to detect OSCC tissues with 77 to 92% sensitivity (depending on how to define positivity) and 100% specificity. The present approach lends itself to a reliable clinical diagnosis of OSCC substantiated by the “molecular fingerprint” of keratin.

  14. Experimental And FE Analysis Of Eccentric Loaded Symmetrical And Unsymmetrical Bolted Joint With Bolt Pretension

    OpenAIRE

    Pranav R. Pimpalkar; Prof. S. D. Khamankar

    2014-01-01

    This paper presents experimental and FE analysis of eccentric loaded bolted joint under symmetric and unsymmetrical bolt system with consider bolt pretension. A cad model of a bolted joint has been developed using modeling software PROE5.0 and FE analysis was carried out by using ANSYSWORKBENCH12.0.stress analysis has been carried out by varying bolt pattern of bolted joint for predict maximum heavily loaded bolt. Experimental work was conducted to measure maximum shear strengt...

  15. Theoretical and experimental performance analysis for cold trap design

    Energy Technology Data Exchange (ETDEWEB)

    Hemanath, M.G., E-mail: hemanath@igcar.gov.i [Fast Reactor Technology Group, Indira Gandhi Center for Atomic Research, Kalpakkam (India); Meikandamurthy, C.; Kumar, A. Ashok; Chandramouli, S.; Rajan, K.K.; Rajan, M.; Vaidyanathan, G.; Padmakumar, G.; Kalyanasundaram, P.; Raj, Baldev [Fast Reactor Technology Group, Indira Gandhi Center for Atomic Research, Kalpakkam (India)

    2010-10-15

    Cold trap is a purification unit used in sodium system of FBR's for maintaining the oxygen/hydrogen level in sodium within acceptable limits. It works on the principle of crystallization and precipitation of oxides/hydrides of sodium in a wire mesh, when the temperature of sodium is reduced below the saturation temperature. The cold traps presently used have lower effectiveness and get plugged prematurely. The plugged cold traps are cleaned and then put back into service. Frequent cleaning of cold trap results in the long down time of the sodium system. New design of cold trap has been conceived to overcome the above problems. The mathematical modeling for the new design was carried out and validated with experimentally tested results for its effectiveness. This paper shares the experience gained on the new design of cold trap for FBR's.

  16. Two-channel analysis of QUELL experimental results

    CERN Document Server

    Bottura, L; Rosso, C

    2000-01-01

    We have improved the model presently used in the thermo-hydraulic code Gandalf, adapting it to cable-in-conduit conductors with central cooling channel such as those developed for the model coils of ITER. In particular the helium flow in an arbitrary number of parallel channels have now independent velocity and thermodynamic state (pressure and temperature). We demonstrate the capability of the new model by means of comparison to measurements taken during the QUELL experiment in SULTAN. We compare in particular data on heat slug at zero current and field in a broad range of energy inputs, as well as data on quench propagation, to simulation results obtained with the single channel approximation and the newly implemented two-channel model. The latter achieves significantly better agreement with experimental data, in particular in the case of slow heating transients such as in heat slug propagation tests. (10 refs).

  17. Mass spectrometry analysis of hepcidin peptides in experimental mouse models.

    Science.gov (United States)

    Tjalsma, Harold; Laarakkers, Coby M M; van Swelm, Rachel P L; Theurl, Milan; Theurl, Igor; Kemna, Erwin H; van der Burgt, Yuri E M; Venselaar, Hanka; Dutilh, Bas E; Russel, Frans G M; Weiss, Günter; Masereeuw, Rosalinde; Fleming, Robert E; Swinkels, Dorine W

    2011-03-08

    The mouse is a valuable model for unravelling the role of hepcidin in iron homeostasis, however, such studies still report hepcidin mRNA levels as a surrogate marker for bioactive hepcidin in its pivotal function to block ferroportin-mediated iron transport. Here, we aimed to assess bioactive mouse Hepcidin-1 (Hep-1) and its paralogue Hepcidin-2 (Hep-2) at the peptide level. To this purpose, Fourier transform ion cyclotron resonance (FTICR) and tandem-MS was used for hepcidin identification, after which a time-of-flight (TOF) MS-based methodology was exploited to routinely determine Hep-1 and -2 levels in mouse serum and urine. This method was biologically validated by hepcidin assessment in: i) 3 mouse strains (C57Bl/6; DBA/2 and BABL/c) upon stimulation with intravenous iron and LPS, ii) homozygous Hfe knock out, homozygous transferrin receptor 2 (Y245X) mutated mice and double affected mice, and iii) mice treated with a sublethal hepatotoxic dose of paracetamol. The results showed that detection of Hep-1 was restricted to serum, whereas Hep-2 and its presumed isoforms were predominantly present in urine. Elevations in serum Hep-1 and urine Hep-2 upon intravenous iron or LPS were only moderate and varied considerably between mouse strains. Serum Hep-1 was decreased in all three hemochromatosis models, being lowest in the double affected mice. Serum Hep-1 levels correlated with liver hepcidin-1 gene expression, while acute liver damage by paracetamol depleted Hep-1 from serum. Furthermore, serum Hep-1 appeared to be an excellent indicator of splenic iron accumulation. In conclusion, Hep-1 and Hep-2 peptide responses in experimental mouse agree with the known biology of hepcidin mRNA regulators, and their measurement can now be implemented in experimental mouse models to provide novel insights in post-transcriptional regulation, hepcidin function, and kinetics.

  18. Mass spectrometry analysis of hepcidin peptides in experimental mouse models.

    Directory of Open Access Journals (Sweden)

    Harold Tjalsma

    Full Text Available The mouse is a valuable model for unravelling the role of hepcidin in iron homeostasis, however, such studies still report hepcidin mRNA levels as a surrogate marker for bioactive hepcidin in its pivotal function to block ferroportin-mediated iron transport. Here, we aimed to assess bioactive mouse Hepcidin-1 (Hep-1 and its paralogue Hepcidin-2 (Hep-2 at the peptide level. To this purpose, Fourier transform ion cyclotron resonance (FTICR and tandem-MS was used for hepcidin identification, after which a time-of-flight (TOF MS-based methodology was exploited to routinely determine Hep-1 and -2 levels in mouse serum and urine. This method was biologically validated by hepcidin assessment in: i 3 mouse strains (C57Bl/6; DBA/2 and BABL/c upon stimulation with intravenous iron and LPS, ii homozygous Hfe knock out, homozygous transferrin receptor 2 (Y245X mutated mice and double affected mice, and iii mice treated with a sublethal hepatotoxic dose of paracetamol. The results showed that detection of Hep-1 was restricted to serum, whereas Hep-2 and its presumed isoforms were predominantly present in urine. Elevations in serum Hep-1 and urine Hep-2 upon intravenous iron or LPS were only moderate and varied considerably between mouse strains. Serum Hep-1 was decreased in all three hemochromatosis models, being lowest in the double affected mice. Serum Hep-1 levels correlated with liver hepcidin-1 gene expression, while acute liver damage by paracetamol depleted Hep-1 from serum. Furthermore, serum Hep-1 appeared to be an excellent indicator of splenic iron accumulation. In conclusion, Hep-1 and Hep-2 peptide responses in experimental mouse agree with the known biology of hepcidin mRNA regulators, and their measurement can now be implemented in experimental mouse models to provide novel insights in post-transcriptional regulation, hepcidin function, and kinetics.

  19. Mass Spectrometry Analysis of Hepcidin Peptides in Experimental Mouse Models

    Science.gov (United States)

    van Swelm, Rachel P. L.; Theurl, Milan; Theurl, Igor; Kemna, Erwin H.; van der Burgt, Yuri E. M.; Venselaar, Hanka; Dutilh, Bas E.; Russel, Frans G. M.; Weiss, Günter; Masereeuw, Rosalinde; Fleming, Robert E.; Swinkels, Dorine W.

    2011-01-01

    The mouse is a valuable model for unravelling the role of hepcidin in iron homeostasis, however, such studies still report hepcidin mRNA levels as a surrogate marker for bioactive hepcidin in its pivotal function to block ferroportin-mediated iron transport. Here, we aimed to assess bioactive mouse Hepcidin-1 (Hep-1) and its paralogue Hepcidin-2 (Hep-2) at the peptide level. To this purpose, fourier transform ion cyclotron resonance (FTICR) and tandem-MS was used for hepcidin identification, after which a time-of-flight (TOF) MS-based methodology was exploited to routinely determine Hep-1 and -2 levels in mouse serum and urine. This method was biologically validated by hepcidin assessment in: i) 3 mouse strains (C57Bl/6; DBA/2 and BABL/c) upon stimulation with intravenous iron and LPS, ii) homozygous Hfe knock out, homozygous transferrin receptor 2 (Y245X) mutated mice and double affected mice, and iii) mice treated with a sublethal hepatotoxic dose of paracetamol. The results showed that detection of Hep-1 was restricted to serum, whereas Hep-2 and its presumed isoforms were predominantly present in urine. Elevations in serum Hep-1 and urine Hep-2 upon intravenous iron or LPS were only moderate and varied considerably between mouse strains. Serum Hep-1 was decreased in all three hemochromatosis models, being lowest in the double affected mice. Serum Hep-1 levels correlated with liver hepcidin-1 gene expression, while acute liver damage by paracetamol depleted Hep-1 from serum. Furthermore, serum Hep-1 appeared to be an excellent indicator of splenic iron accumulation. In conclusion, Hep-1 and Hep-2 peptide responses in experimental mouse agree with the known biology of hepcidin mRNA regulators, and their measurement can now be implemented in experimental mouse models to provide novel insights in post-transcriptional regulation, hepcidin function, and kinetics. PMID:21408141

  20. Optical Spectroscopic Monitoring of Parachute Yarn Aging

    Energy Technology Data Exchange (ETDEWEB)

    Tallant, D.R.; Garcia, M.J.; Simpson, R.L.; Behr, V.L.; Whinery, L.D.; Peng, L.W.

    1999-04-01

    Optical spectroscopic techniques were evaluated as nondestructive monitors of the aging of parachutes in nuclear weapons. We analyzed thermally aged samples of nylon and Kevlar webbing by photoluminescence spectroscopy and reflection spectroscopy. Infrared analysis was also performed to help understand the degradation mechanisms of the polymer materials in the webbing. The photoluminescence and reflection spectra were analyzed by chemometric data treatment techniques to see if aged-induced changes in the spectra correlated to changes in measured tensile strength. A correlation was found between the shapes of the photoluminescent bands and the measured tensile strengths. Photoluminescent spectra can be used to predict the tensile strengths of nylon and Kevlar webbing with sufficient accuracy to categorize the webbing sample as above rated tensile strength, marginal or below rated tensile strength. The instrumentation required to perform the optical spectroscopic measurement can be made rugged, compact and portable. Thus, optical spectroscopic techniques offer a means for nondestructive field monitoring of parachutes in the enduring stockpile/

  1. Experimental burn plot trial in the Kruger National Park: history, experimental design and suggestions for data analysis

    Directory of Open Access Journals (Sweden)

    R. Biggs

    2003-12-01

    Full Text Available The experimental burn plot (EBP trial initiated in 1954 is one of few ongoing long-termfire ecology research projects in Africa. The trial aims to assess the impacts of differentfire regimes in the Kruger National Park. Recent studies on the EBPs have raised questions as to the experimental design of the trial, and the appropriate model specificationwhen analysing data. Archival documentation reveals that the original design was modified on several occasions, related to changes in the park's fire policy. These modifications include the addition of extra plots, subdivision of plots and changes in treatmentsover time, and have resulted in a design which is only partially randomised. The representativity of the trial plots has been questioned on account of their relatively small size,the concentration of herbivores on especially the frequently burnt plots, and soil variation between plots. It is suggested that these factors be included as covariates inexplanatory models or that certain plots be excluded from data analysis based on resultsof independent studies of these factors. Suggestions are provided for the specificationof the experimental design when analysing data using Analysis of Variance. It is concluded that there is no practical alternative to treating the trial as a fully randomisedcomplete block design.

  2. The NuSTAR  Extragalactic Surveys: X-Ray Spectroscopic Analysis of the Bright Hard-band Selected Sample

    Science.gov (United States)

    Zappacosta, L.; Comastri, A.; Civano, F.; Puccetti, S.; Fiore, F.; Aird, J.; Del Moro, A.; Lansbury, G. B.; Lanzuisi, G.; Goulding, A.; Mullaney, J. R.; Stern, D.; Ajello, M.; Alexander, D. M.; Ballantyne, D. R.; Bauer, F. E.; Brandt, W. N.; Chen, C.-T. J.; Farrah, D.; Harrison, F. A.; Gandhi, P.; Lanz, L.; Masini, A.; Marchesi, S.; Ricci, C.; Treister, E.

    2018-02-01

    We discuss the spectral analysis of a sample of 63 active galactic nuclei (AGN) detected above a limiting flux of S(8{--}24 {keV})=7× {10}-14 {erg} {{{s}}}-1 {{cm}}-2 in the multi-tiered NuSTAR extragalactic survey program. The sources span a redshift range z=0{--}2.1 (median =0.58). The spectral analysis is performed over the broad 0.5–24 keV energy range, combining NuSTAR with Chandra and/or XMM-Newton data and employing empirical and physically motivated models. This constitutes the largest sample of AGN selected at > 10 {keV} to be homogeneously spectrally analyzed at these flux levels. We study the distribution of spectral parameters such as photon index, column density ({N}{{H}}), reflection parameter ({\\boldsymbol{R}}), and 10–40 keV luminosity ({L}{{X}}). Heavily obscured ({log}[{N}{{H}}/{{cm}}-2]≥slant 23) and Compton-thick (CT; {log}[{N}{{H}}/{{cm}}-2]≥slant 24) AGN constitute ∼25% (15–17 sources) and ∼2–3% (1–2 sources) of the sample, respectively. The observed {N}{{H}} distribution agrees fairly well with predictions of cosmic X-ray background population-synthesis models (CXBPSM). We estimate the intrinsic fraction of AGN as a function of {N}{{H}}, accounting for the bias against obscured AGN in a flux-selected sample. The fraction of CT AGN relative to {log}[{N}{{H}}/{{cm}}-2]=20{--}24 AGN is poorly constrained, formally in the range 2–56% (90% upper limit of 66%). We derived a fraction (f abs) of obscured AGN ({log}[{N}{{H}}/{{cm}}-2]=22{--}24) as a function of {L}{{X}} in agreement with CXBPSM and previous z< 1 X-ray determinations. Furthermore, f abs at z=0.1{--}0.5 and {log}({L}{{x}}/{erg} {{{s}}}-1)≈ 43.6{--}44.3 agrees with observational measurements/trends obtained over larger redshift intervals. We report a significant anti-correlation of R with {L}{{X}} (confirmed by our companion paper on stacked spectra) with considerable scatter around the median R values.

  3. Quantitative software analysis of ultrasonographic textures in experimental testicular torsion.

    Science.gov (United States)

    Aslan, Mustafa; Kucukaslan, Ibrahim; Mulazimoglu, Serkan; Soyer, Tutku; Şenyücel, Mine; Çakmak, Murat; Scholbach, Jakob; Aslan, Selim

    2013-04-01

    Ultrasonography (US) has high diagnostic value in testicular torsion but is vulnerable to several potential errors, especially in the early period. Echotexture (ETX) analysis software provides a numerical expression of B-mode images and allows quantitative evaluation of blood flow due to ischemic damage using power Doppler US (PDUS) analysis. Our aim in this study was to determine the diagnostic value and effective parameters of EXT analysis software in the early period of torsion using B-mode and PDUS images. In this study, eight rats were used. Following anesthesia, the right testis was rotated to a 1080-degree counterclockwise position whereas the left testis was left in place to have a control group. B-mode and PDUS images of both sides were recorded with a portable US device immediately (0 hour) and 1 and 2 hours after torsion. The B-mode images were analyzed in terms of gradient, homogeneity, and contrast using the BS200pro software (BAB Digital Imaging System 2007, Ankara, Turkey). Intensity (I)-red and area (A)-red values were measured on PDUS images with the Pixelflux (Version 1.0, Chameleon-Software, Leipzig, Germany). The data were evaluated by the Mann-Whitney U and Wilcoxon tests. Data from B-mode US image EXT analysis showed no significant difference between the right and left testicles in 0 to 2 hours (p > 0.05). The values obtained from PDUS analysis (I-red and A-red) significantly decreased at the testicular torsion side at the end of the second hour (p 0.05) whereas the flow was significantly lower at 2 hours (p analysis. Georg Thieme Verlag KG Stuttgart · New York.

  4. Structural, thermal and spectroscopic properties of supramolecular ...

    Indian Academy of Sciences (India)

    (H2O)4 have been reported.18 No general synthetic methodology for metal isonicotinate tetrahydrates has been reported so far. Detailed magnetic and spectroscopic properties of the compounds have not also been studied. Herein we report their high yield syntheses ... purpose of quantitative metal analysis by the gra-.

  5. Molecular structure, vibrational spectroscopic studies and natural ...

    Indian Academy of Sciences (India)

    pp. 845–860. Molecular structure, vibrational spectroscopic studies and natural bond orbital analysis of 7-amino-4-trifluoromethyl coumarin ..... [15] A Frisch, A B Nielsen and A J Holder, GAUSSIANVIEW Users Manual, Gaussian. Inc., Pittsburgh, PA (2000). [16] S Selladurai and K Subramanian, Acta Crystallogr. C48, 281 ...

  6. Spectroscopic Analysis of the Companion to the Binary MSP PSR J1740-5340 in NGC 6397

    Science.gov (United States)

    Sabbi, E.; Ferraro, F. R.; Gratton, R.; Bragaglia, A.; Possenti, A.; D'Amico, N.

    2005-10-01

    By means of high-resolution spectra, we have measured radial velocities of the companion (hereafter COM J1740-5340) to the eclipsing millisecond pulsar PSR J1740-5340 in the galactic globular cluster NGC 6397. The radial velocity curve enables us to derive the mass ratio (MPSR/MCOM = 5.85 +/- 0.13). The derived abundances are fully compatible with those of normal unperturbed stars in NGC 6397, with the exception of a few elements. The lack of C, in particular, suggests that the star has been peeled down to regions where incomplete CNO burning occurs, supporting a scenario where the companion is a turn-off star which has lost most of its mass. A detailed analysis of the Hα lines reveals that optically thin hydrogen gas resided outside the Roche lobe of COM J1740-5340. The line morphology suggests the presence of a steam of material going from the companion toward the neutron star; this material never reachs the neutron star surface, being driven back by the pulsar radiation, far beyond COM J1740-5340. The unexpected detection of strong He I absorption lines implies the existence of regions at T > 10,000 K, which are significantly warmer than the rest of the star, and reveals the existence of a region on the companion surface, heated by the millisecond pulsar flux.

  7. Determining the Catalytic Activity of Transition Metal-Doped TiO2 Nanoparticles Using Surface Spectroscopic Analysis

    Science.gov (United States)

    Yang, Sena; Lee, Hangil

    2017-11-01

    The modified TiO2 nanoparticles (NPs) to enhance their catalytic activities by doping them with the five transition metals (Cr, Mn, Fe, Co, and Ni) have been investigated using various surface analysis techniques such as scanning electron microscopy (SEM), Raman spectroscopy, scanning transmission X-ray microscopy (STXM), and high-resolution photoemission spectroscopy (HRPES). To compare catalytic activities of these transition metal-doped TiO2 nanoparticles (TM-TiO2) with those of TiO2 NPs, we monitored their performances in the catalytic oxidation of 2-aminothiophenol (2-ATP) by using HRPES and on the oxidation of 2-ATP in aqueous solution by taking electrochemistry (EC) measurements. As a result, we clearly investigate that the increased defect structures induced by the doped transition metal are closely correlated with the enhancement of catalytic activities of TiO2 NPs and confirm that Fe- and Co-doped TiO2 NPs can act as efficient catalysts.

  8. Effect of O3 and NO2 atmospheric pollutants on Platanus x acerifolia pollen: Immunochemical and spectroscopic analysis.

    Science.gov (United States)

    Ribeiro, Helena; Costa, Célia; Abreu, Ilda; Esteves da Silva, Joaquim C G

    2017-12-01

    In the present study, the effects of two important oxidizing atmospheric pollutants (O3 and NO2) on the allergenic properties and chemical composition of Platanus x acerifolia pollen were studied. Pollen samples were subjected to O3 and/or NO2 under in vitro conditions for 6h at atmospheric concentration levels (O3: 0.061ppm; NO2: 0.025ppm and the mixture of O3 and NO2: 0.060 and 0.031ppm respectively). Immunoblotting (using Pla a 1 and Pla a 2 antibodies), infrared and X-ray photoelectron spectroscopy techniques were used. Immunochemical analysis showed that pollen allergenicity changes were different according to the pollutant tested (gas or mixture of gasses) and that the same pollutant gas may interact in a different manner with each specific allergen. The spectroscopy results showed modifications in the FTIR spectral features of bands assigned to proteins, lipids, and polysaccharides of the pollen exposed to the pollutants, as well as in the XPS spectra high-resolution components C 1s, N 1s, and O 1s. This indicates that while airborne, the pollen wall suffers further modifications of its components induced by air pollution, which can compromise the pollen function. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Elemental analysis-aided Raman spectroscopic studies on Chinese cloisonné wares and painted enamels from the Imperial Palace

    Science.gov (United States)

    Su, Yan; Qu, Liang; Duan, Hongying; Tarcea, Nicolae; Shen, Aiguo; Popp, Jürgen; Hu, Jiming

    2016-01-01

    Two kinds of enamels, including Chinese cloisonné wares from Fuwang chamber and gourd-shaped painted enamels decorations from the Forbidden City, in the Imperial Palace of China, are investigated by micro-Raman spectroscopy in combination with laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) and energy-dispersive X-ray fluorescence (EDXRF) in order to examine and analyze the composition of the glaze layer in each case. In this study the excitation is employed with either a NIR laser (785 nm) or a red laser (632.8 nm) in order to effectively eliminate the interference of background fluorescence and resonance effect. We have identified that the major matrix ingredients of the cloisonné wares are lead-based potash-lime silicate glasses while lead-potash silicate glass matrix is the main constituent for the painted enamels. Eight different colored areas of glaze layer also have been discussed in detail due to the distinct colors including turquoise, deep blue, yellow, white, red, pink, deep green and pale green. Their identification based on Raman data will be useful with regard to rapid and on site analysis and the restoration of the enamel decorations.

  10. Catalytic oxidation and spectroscopic analysis of simulated wastewater containing acid chrome blue K by using chlorine dioxide as oxidant.

    Science.gov (United States)

    Yu, Fengjun; Shi, Laishun

    2010-01-01

    An activated carbon-MnO(2) catalyst was prepared by the dipping-calcination method using activated carbon as catalyst support. The catalyst was used for the catalytic oxidation of simulated acid chrome blue K wastewater. The COD removal efficiency and decolor efficiency by catalytic oxidation are 72.0% and 87.8%, respectively, at the condition of wastewater's COD is 2,418 mg/L, the optimum pH value is 1.2, the dosage of chlorine dioxide is 1,200 mg/L, the dosage of activated carbon-MnO(2) catalyst is 4 g by reacting 50 min. The COD removal efficiency by catalytic oxidation is great than that of chemical oxidation. The COD removal efficiency only decreased a little after the catalyst used 8 times. The FTIR spectra indicate that the active ingredient of manganese dioxide is linked with activated carbon by chemical bond, not merely mechanical blending. The intermediates during the degradation process were obtained by using online infrared spectrum analysis. The degradation reaction mechanism of acid chrome blue K by chlorine dioxide oxidation was proposed based upon the experiment evidence.

  11. Spectroscopic analysis and X-ray diffraction of trunk fossils from the Parnaíba Basin, Northeast Brazil

    Science.gov (United States)

    Alencar, Wemerson J.; Santos, F. Eroni P.; Cisneros, Juan C.; da Silva, João H.; Freire, Paulo T. C.; Viana, Bartolomeu C.

    2015-01-01

    The Parnaiba Sedimentary Basin is of the Paleozoic age and is located in Northeast Brazil, covering the states of Piauí, Maranhão and Tocantins and a small part of Ceará and Pará. In this work we applied several chemical analytical techniques to characterize trunk fossils found in the Parnaíba Sedimentary Basin, collected from four different sites, and discuss their fossilization process. We performed a study of the trunk fossils through X-ray diffraction, energy dispersive spectroscopy, infrared and Raman spectroscopy. The analysis allow us to identify the different compositions which are present in the trunk fossils: kaolinite (Al2Si2O5(OH)4), hematite (Fe2O3) and quartz (SiO2). Based in these results we were able to identify that the main fossilization mechanism of the trunk fossil was silicification. Furthermore, through Raman spectroscopy, we have observed the presence of carbonaceous materials in the Permian fossils, as evidenced by the D and G Raman bands. The relative intensities and bandwidths of the D and G bands indicated that the carbon has a low crystallinity. Thus, most of trunk fossils analyzed were permineralized and not petrified, because there is the presence of carbon that characterizes the partial decomposition of the organic matter in some trunks.

  12. Spectroscopic analysis and X-ray diffraction of trunk fossils from the Parnaíba Basin, Northeast Brazil.

    Science.gov (United States)

    Alencar, Wemerson J; Santos, F Eroni P; Cisneros, Juan C; da Silva, João H; Freire, Paulo T C; Viana, Bartolomeu C

    2015-01-25

    The Parnaiba Sedimentary Basin is of the Paleozoic age and is located in Northeast Brazil, covering the states of Piauí, Maranhão and Tocantins and a small part of Ceará and Pará. In this work we applied several chemical analytical techniques to characterize trunk fossils found in the Parnaíba Sedimentary Basin, collected from four different sites, and discuss their fossilization process. We performed a study of the trunk fossils through X-ray diffraction, energy dispersive spectroscopy, infrared and Raman spectroscopy. The analysis allow us to identify the different compositions which are present in the trunk fossils: kaolinite (Al2Si2O5(OH)4), hematite (Fe2O3) and quartz (SiO2). Based in these results we were able to identify that the main fossilization mechanism of the trunk fossil was silicification. Furthermore, through Raman spectroscopy, we have observed the presence of carbonaceous materials in the Permian fossils, as evidenced by the D and G Raman bands. The relative intensities and bandwidths of the D and G bands indicated that the carbon has a low crystallinity. Thus, most of trunk fossils analyzed were permineralized and not petrified, because there is the presence of carbon that characterizes the partial decomposition of the organic matter in some trunks. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. X-ray spectroscopic and stroboscopic analysis of pulsed-laser ablation of Zn and its oxidation

    Science.gov (United States)

    Reich, Stefan; Göttlicher, Jörg; Letzel, Alexander; Gökce, Bilal; Barcikowski, Stephan; dos Santos Rolo, Tomy; Baumbach, Tilo; Plech, Anton

    2018-01-01

    Pulsed laser ablation in liquids (PLAL) as an attractive process for ligand-free nanoparticle synthesis represents a multiscale problem to understand the mechanisms and achieve control. Atomic and nanoscale processes interacting with macroscale dynamics in the liquid demand for sensitive tools for in-situ and structural analysis. By adding X-ray methods, we enlarge the available information on millimeter-scale bubble formation down to atomic-scale nanoparticle reactions. X-ray spectroscopy (XAS) can resolve the chemical speciation of the ablated material during the ablation from a zinc wire target showing a first oxidation step from zinc to zinc oxide within some 10 min followed by a slower reaction to hydrozincite. X-ray imaging investigations also give additional information on the bubble dynamics as we demonstrate by comparing the microsecond radiography and optical stroboscopy. We show different features of the detachment of the ablation bubble from a free wire. The location of the first collapse occurs in front of the target. While a first rebound bubble possesses an homogeneous interior, the subsequent rebound consists merely of a cloud of microbubbles.

  14. Spectroscopic analysis, structural, microstructural, optical and electrical properties of Zn-doped In2O3 thin films.

    Science.gov (United States)

    Jothibas, M; Manoharan, C; Ramalingam, S; Dhanapandian, S; Bououdina, M

    2014-03-25

    In this work, highly transparent conducting un-doped and Zn-doped In2O3 thin films were prepared onto glass substrate using spray pyrolysis method. Structural, morphological, optical and electrical properties were characterized by using XRD, FT-IR, FT-Raman, SEM, AFM, UV-visible, PL and Hall Effect measurement techniques. X-ray diffraction analysis showed that the deposited films were polycrystalline with cubic structure having (222) as preferred orientation. SEM and AFM analyses showed smooth surfaces but the surface roughness of the films increased due to Zn doping. The average optical transmittance of the films was above 94% in the visible range. The optical band gap decreased from 3.62 to 3.28 eV with increasing Zn concentration. The photoluminescence spectra displayed violet-blue emission peaks at around 418-440 nm for all films. The electrical parameters like the resistivity, mobility and carrier concentration were found as 6.4×10(-4) Ω cm, 168 cm(2)/Vs and 9.4×10(20) cm(-3), respectively for In2O3:Zn film deposited at 9 at.%. The present results showed that the obtained thin films could be used as an optoelectronic material. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

  15. X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of polycyclic aromatic hydrocarbons: Fluoranthene and acenaphthene

    Directory of Open Access Journals (Sweden)

    Śmiszek-Lindert Wioleta

    2015-01-01

    Full Text Available The X-ray structure, theoretical calculation, Hirshfeld surfaces analysis, IR and Raman spectra of fluoranthene and acenaphthene were reported. Acenaphthene crystallizes in the orthorhombic crystal system and space group P21ma, with crystal parameters a = 7.2053 (9 Å, b = 13.9800 (15 Å, c = 8.2638 (8 Å, Z = 4 and V = 832.41 (16 Å3. In turn, the grown crystals of fluoranthene are in monoclinic system with space group P21/n. The unit cell parameters are a = 18.3490 (2 Å, b = 6.2273 (5 Å, c = 19.8610 (2 Å, β = 109.787 (13°, Z = 8 and unit cell volume is 2135.50 (4 Å3. Theoretical calculations of the title compounds isolated molecule have been carried out using DFT at the B3LYP level. The intermolecular interactions in the crystal structure, for both the title PAHs, were analyzed using Hirshfeld surfaces computational method.

  16. FT-Raman spectroscopic analysis of enhanced activity of supercritical carbon dioxide treated bacterial alpha-amylase.

    Science.gov (United States)

    Paul, Kaninika; Dutta, Sayantani; Bhattacharjee, Paramita

    2017-09-01

    Our previous investigation on high pressure supercritical carbon dioxide treatment of a bacterial α-amylase had revealed enhanced activity of the same. 1H NMR analysis of the activity enhanced enzyme led the authors to hypothesize that the enhancement was possibly owing to alterations in the active site of the enzyme. In the present study, the changes in the active site of the treated enzyme was analysed by Fourier-transform Raman (FT-Raman) spectroscopy. The spectra obtained revealed shifting of bands in the active site of α-amylase indicating a nudging effect of the bonds in this region consequent to high pressure treatment. Also, shifts in bands in the OH stretching vibration of water were observed in the enzyme spectra. These variations in the spectra confirmed changes in the active site as well as in the water associated with the same that perhaps had a concerted effect on the increased activity of α-amylase. Copyright © 2017 Elsevier Inc. All rights reserved.

  17. Binding affinities of Schiff base Fe(II) complex with BSA and calf-thymus DNA: Spectroscopic investigations and molecular docking analysis

    Science.gov (United States)

    Rudra, Suparna; Dasmandal, Somnath; Patra, Chiranjit; Kundu, Arjama; Mahapatra, Ambikesh

    2016-09-01

    The binding interaction of a synthesized Schiff base Fe(II) complex with biological macromolecules viz., bovine serum albumin (BSA) and calf thymus(ct)-DNA have been investigated using different spectroscopic techniques coupled with viscosity measurements at physiological pH and 298 K. Regular amendments in emission intensities of BSA upon the action of the complex indicate significant interaction between them, and the binding interaction have been characterized by Stern Volmer plots and thermodynamic binding parameters. On the basis of this quenching technique one binding site with binding constant (Kb = (7.6 ± 0.21) × 105) between complex and protein have been obtained at 298 K. Time-resolved fluorescence studies have also been encountered to understand the mechanism of quenching induced by the complex. Binding affinities of the complex to the fluorophores of BSA namely tryptophan (Trp) and tyrosine (Tyr) have been judged by synchronous fluorescence studies. Secondary structural changes of BSA rooted by the complex has been revealed by CD spectra. On the other hand, hypochromicity of absorption spectra of the complex with the addition of ct-DNA and the gradual reduction in emission intensities of ethidium bromide bound ct-DNA in presence of the complex indicate noticeable interaction between ct-DNA and the complex with the binding constant (4.2 ± 0.11) × 106 M- 1. Life-time measurements have been studied to determine the relative amplitude of binding of the complex to ct-DNA base pairs. Mode of binding interaction of the complex with ct-DNA has been deciphered by viscosity measurements. CD spectra have also been used to understand the changes in ct-DNA structure upon binding with the metal complex. Density functional theory (DFT) and molecular docking analysis have been employed in highlighting the interactive phenomenon and binding location of the complex with the macromolecules.

  18. Binding affinities of Schiff base Fe(II) complex with BSA and calf-thymus DNA: Spectroscopic investigations and molecular docking analysis.

    Science.gov (United States)

    Rudra, Suparna; Dasmandal, Somnath; Patra, Chiranjit; Kundu, Arjama; Mahapatra, Ambikesh

    2016-09-05

    The binding interaction of a synthesized Schiff base Fe(II) complex with biological macromolecules viz., bovine serum albumin (BSA) and calf thymus(ct)-DNA have been investigated using different spectroscopic techniques coupled with viscosity measurements at physiological pH and 298K. Regular amendments in emission intensities of BSA upon the action of the complex indicate significant interaction between them, and the binding interaction have been characterized by Stern Volmer plots and thermodynamic binding parameters. On the basis of this quenching technique one binding site with binding constant (Kb=(7.6±0.21)×10(5)) between complex and protein have been obtained at 298K. Time-resolved fluorescence studies have also been encountered to understand the mechanism of quenching induced by the complex. Binding affinities of the complex to the fluorophores of BSA namely tryptophan (Trp) and tyrosine (Tyr) have been judged by synchronous fluorescence studies. Secondary structural changes of BSA rooted by the complex has been revealed by CD spectra. On the other hand, hypochromicity of absorption spectra of the complex with the addition of ct-DNA and the gradual reduction in emission intensities of ethidium bromide bound ct-DNA in presence of the complex indicate noticeable interaction between ct-DNA and the complex with the binding constant (4.2±0.11)×10(6)M(-1). Life-time measurements have been studied to determine the relative amplitude of binding of the complex to ct-DNA base pairs. Mode of binding interaction of the complex with ct-DNA has been deciphered by viscosity measurements. CD spectra have also been used to understand the changes in ct-DNA structure upon binding with the metal complex. Density functional theory (DFT) and molecular docking analysis have been employed in highlighting the interactive phenomenon and binding location of the complex with the macromolecules. Copyright © 2016 Elsevier B.V. All rights reserved.

  19. Translational Contributions of the Experimental Analysis of Behavior

    Science.gov (United States)

    Critchfield, Thomas S.

    2011-01-01

    It has been argued that to increase societal impact behavioral researchers must do more to address problems of obvious practical importance. The basic science wing of behavior analysis has been described as especially detached from this goal, but is it really necessary that basic science demonstrate social relevance? If so, why hasn't this…

  20. Full scale experimental analysis of wind direction changes (EOD)

    DEFF Research Database (Denmark)

    Hansen, Kurt Schaldemose

    2007-01-01

    the magnitudes of a joint gust event defined by a simultaneously wind speed- and direction change in order to obtain an indication of the validity of the magnitudes specified in the IEC code. The analysis relates to pre-specified recurrence periods and is based on full-scale wind field measurements. The wind...

  1. Nonlinear Analysis of Experimental Measurements 7.6. Theoretical Chemistry

    Science.gov (United States)

    2015-01-26

    statistics of single molecule reaction trajectories and single cell microarray data (c) analysis of cytoadhesion and binding kinetics experiments; and (d...These research projects are motivated by single molecule measurements of complex biophysical processes, including photosynthetic energy transfer...enzymatic turnover reactions, and adhesion of cells. Single molecule experiments probe stochastic fluctuations on a broad range of temporal and spatial

  2. Spectroscopic determination of leaf biochemistry using band-depth analysis of absorption features and stepwise multiple linear regression

    Science.gov (United States)

    Kokaly, R.F.; Clark, R.N.

    1999-01-01

    We develop a new method for estimating the biochemistry of plant material using spectroscopy. Normalized band depths calculated from the continuum-removed reflectance spectra of dried and ground leaves were used to estimate their concentrations of nitrogen, lignin, and cellulose. Stepwise multiple linear regression was used to select wavelengths in the broad absorption features centered at 1.73 ??m, 2.10 ??m, and 2.30 ??m that were highly correlated with the chemistry of samples from eastern U.S. forests. Band depths of absorption features at these wavelengths were found to also be highly correlated with the chemistry of four other sites. A subset of data from the eastern U.S. forest sites was used to derive linear equations that were applied to the remaining data to successfully estimate their nitrogen, lignin, and cellulose concentrations. Correlations were highest for nitrogen (R2 from 0.75 to 0.94). The consistent results indicate the possibility of establishing a single equation capable of estimating the chemical concentrations in a wide variety of species from the reflectance spectra of dried leaves. The extension of this method to remote sensing was investigated. The effects of leaf water content, sensor signal-to-noise and bandpass, atmospheric effects, and background soil exposure were examined. Leaf water was found to be the greatest challenge to extending this empirical method to the analysis of fresh whole leaves and complete vegetation canopies. The influence of leaf water on reflectance spectra must be removed to within 10%. Other effects were reduced by continuum removal and normalization of band depths. If the effects of leaf water can be compensated for, it might be possible to extend this method to remote sensing data acquired by imaging spectrometers to give estimates of nitrogen, lignin, and cellulose concentrations over large areas for use in ecosystem studies.We develop a new method for estimating the biochemistry of plant material using

  3. Synthesis, spectroscopic analysis and electrochemical performance of modified β-nickel hydroxide electrode with CuO

    Directory of Open Access Journals (Sweden)

    B. Shruthi

    2017-03-01

    Full Text Available In the present work, a modified β-nickel hydroxide (β-Ni(OH2 electrode material with CuO has been prepared using a co-precipitation method. The structure and property of the modified β-Ni(OH2 with CuO were characterized by X-ray diffraction (XRD, Fourier Transform infra-red (FT-IR, Raman and thermal gravimetric-differential thermal analysis (TG-DTA techniques. The results of the FT-IR spectroscopy and TG-DTA indicate that the modified β-Ni(OH2 electrode materials contain intercalated water molecules and anions. A pasted–type electrode was prepared using nickel hydroxide powder as the main active material on a nickel sheet as a current collector. Cyclic voltammetry (CV and Electrochemical impedance spectroscopy (EIS studies were undertaken to assess the electrochemical behavior of pure β-Ni(OH2 and modified β-Ni(OH2 electrode with CuO in a 6 M KOH electrolyte. The addition of CuO into β-nickel hydroxide was found to enhance the reversibility of the electrode reaction and also increase the separation of the oxidation current peak of the active material from the oxygen evolution current. The modified nickel hydroxide with CuO was also found to exhibit a higher proton diffusion coefficient and a lower charge transfer resistance. These findings suggest that the modified β-Ni(OH2 with CuO possesses an enhanced electrochemical response and thus can be recognized as a promising candidate for battery electrode applications.

  4. Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime

    Science.gov (United States)

    Ramalingam, S.; Karabacak, M.; Periandy, S.; Puviarasan, N.; Tanuja, D.

    2012-10-01

    In the present analysis, FT-IR/FT-Raman spectra of the cyclohexanone oxime (CHO, C6H11NO) are recorded. The observed vibrational frequencies are assigned and the computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-311++G(d,p) basis set and the corresponding results are tabulated. In order to yield good coherence with observed values, the calculated frequencies are scaled by appropriate scale factors. The complete assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The alternation of structure of cyclohexanone due to the substitution of NOH is investigated. The vibrational sequence pattern of the molecule related to the substitutions is analyzed. Comparison of the observed fundamental vibrational frequencies of CHO and calculated results by density functional (B3LYP and B3PW91) and HF methods indicates that B3LYP is superior to the scaled HF and B3PW91 approach for molecular vibrational problems. Moreover, 13C NMR and 1H NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) method with HF/B3LYP/B3PW91 methods and the same basis set. A study on the electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. NLO properties and Mulliken charges of the CHO was also calculated and interpreted. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures are calculated in gas phase.

  5. Fourier transform-infrared spectroscopic methods for microbial ecology: analysis of bacteria, bacteria-polymer mixtures and biofilms

    Science.gov (United States)

    Nichols, P. D.; Henson, J. M.; Guckert, J. B.; Nivens, D. E.; White, D. C.

    1985-01-01

    Fourier transform-infrared (FT-IR) spectroscopy has been used to rapidly and nondestructively analyze bacteria, bacteria-polymer mixtures, digester samples and microbial biofilms. Diffuse reflectance FT-IR (DRIFT) analysis of freeze-dried, powdered samples offered a means of obtaining structural information. The bacteria examined were divided into two groups. The first group was characterized by a dominant amide I band and the second group of organisms displayed an additional strong carbonyl stretch at approximately 1740 cm-1. The differences illustrated by the subtraction spectra obtained for microbes of the two groups suggest that FT-IR spectroscopy can be utilized to recognize differences in microbial community structure. Calculation of specific band ratios has enabled the composition of bacteria and extracellular or intracellular storage product polymer mixtures to be determined for bacteria-gum arabic (amide I/carbohydrate C-O approximately 1150 cm-1) and bacteria-poly-beta-hydroxybutyrate (amide I/carbonyl approximately 1740 cm-1). The key band ratios correlate with the compositions of the material and provide useful information for the application of FT-IR spectroscopy to environmental biofilm samples and for distinguishing bacteria grown under differing nutrient conditions. DRIFT spectra have been obtained for biofilms produced by Vibrio natriegens on stainless steel disks. Between 48 and 144 h, an increase in bands at approximately 1440 and 1090 cm-1 was seen in FT-IR spectra of the V. natriegens biofilm. DRIFT spectra of mixed culture effluents of anaerobic digesters show differences induced by shifts in input feedstocks. The use of flow-through attenuated total reflectance has permitted in situ real-time changes in biofilm formation to be monitored and provides a powerful tool for understanding the interactions within adherent microbial consortia.

  6. An experimental analysis on OSPF-TE convergence time

    Science.gov (United States)

    Huang, S.; Kitayama, K.; Cugini, F.; Paolucci, F.; Giorgetti, A.; Valcarenghi, L.; Castoldi, P.

    2008-11-01

    Open shortest path first (OSPF) protocol is commonly used as an interior gateway protocol (IGP) in MPLS and generalized MPLS (GMPLS) networks to determine the topology over which label-switched paths (LSPs) can be established. Traffic-engineering extensions (network states such as link bandwidth information, available wavelengths, signal quality, etc) have been recently enabled in OSPF (henceforth, called OSPF-TE) to support shortest path first (SPF) tree calculation upon different purposes, thus possibly achieving optimal path computation and helping improve resource utilization efficiency. Adding these features into routing phase can exploit the OSPF robustness, and no additional network component is required to manage the traffic-engineering information. However, this traffic-engineering enhancement also complicates OSPF behavior. Since network states change frequently upon the dynamic trafficengineered LSP setup and release, the network is easily driven from a stable state to unstable operating regimes. In this paper, we focus on studying the OSPF-TE stability in terms of convergence time. Convergence time is referred to the time spent by the network to go back to steady states upon any network state change. An external observation method (based on black-box method) is employed to estimate the convergence time. Several experimental test-beds are developed to emulate dynamic LSP setup/release, re-routing upon single-link failure. The experimental results show that with OSPF-TE the network requires more time to converge compared to the conventional OSPF protocol without TE extension. Especially, in case of wavelength-routed optical network (WRON), introducing per wavelength availability and wavelength continuity constraint to OSPF-TE suffers severe convergence time and a large number of advertised link state advertisements (LSAs). Our study implies that long convergence time and large number of LSAs flooded in the network might cause scalability problems in OSPF

  7. Tortoiseshell or Polymer? Spectroscopic Analysis to Redefine a Purported Tortoiseshell Box with Gold Decorations as a Plastic Box with Brass.

    Science.gov (United States)

    Pereira, António; Caldeira, Ana Teresa; Maduro, Belmira; Vandenabeele, Peter; Candeias, António

    2016-01-01

    The study and preservation of museum collections requires complete knowledge and understanding of constituent materials that can be natural, synthetic, or semi-synthetic polymers. In former times, objects were incorporated in museum collections and classified solely by their appearance. New studies, prompted by severe degradation processes or conservation-restoration actions, help shed light on the materiality of objects that can contradict the original information or assumptions. The selected case study presented here is of a box dating from the beginning of the 20th century that belongs to the Portuguese National Ancient Art Museum. Museum curators classified it as a tortoiseshell box decorated with gold applications solely on the basis of visual inspection and the information provided by the donor. This box has visible signs of degradation with white veils, initially assumed to be the result of biological degradation of a proteinaceous matrix. This paper presents the methodological rationale behind this study and proposes a totally non-invasive methodology for the identification of polymeric materials in museum artifacts. The analysis of surface leachates using (1)H and (13)C nuclear magnetic resonance (NMR) complemented by in situ attenuated total reflection infrared spectroscopy (ATR FT-IR) allowed for full characterization of the object s substratum. The NMR technique unequivocally identified a great number of additives and ATR FT-IR provided information about the polymer structure and while also confirming the presence of additives. The pressure applied during ATR FT-IR spectroscopy did not cause any physical change in the structure of the material at the level of the surface (e.g., color, texture, brightness, etc.). In this study, variable pressure scanning electron microscopy (VP-SEM-EDS) was also used to obtain the elemental composition of the metallic decorations. Additionally, microbiologic and enzymatic assays were performed in order to identify the

  8. Experimental Analysis on Shrinkage and Swelling in Ordinary Concrete

    Directory of Open Access Journals (Sweden)

    Barbara Kucharczyková

    2017-01-01

    Full Text Available The paper deals with the experimental determination of shrinkage development during concrete ageing. Three concrete mixtures were made. They differed in the amount of cement in the fresh mixture, 300, 350, and 400 kg/m3. In order to determine the influence of plasticiser on the progress of volume changes, another three concrete mixtures were prepared with plasticiser in the amount of 0.25% by cement mass. Measurements were performed with the goal of observing the influence of cement and plasticiser content on the overall development of volume changes in the concrete. Changes in length and mass losses of the concrete during ageing were measured simultaneously. The continuous measurement of concrete mass losses caused by drying of the specimen’s surface proved useful during the interpretation of results obtained from the concrete shrinkage measurement. During the first 24 hours of ageing, all the concrete mixtures exhibited swelling. Its magnitude and progress were influenced by cement, water, and plasticiser content. However, a loss of mass caused by water evaporation from the surface of the specimens was also recorded in this stage. The measured progress of shrinkage corresponded well to the progress of mass loss.

  9. Progress in the analysis of experimental chaos through periodic orbits

    Energy Technology Data Exchange (ETDEWEB)

    Badii, R. (Paul Scherrer Institute, CH-5232 Villigen (Switzerland)); Brun, E. (Physics Institute, University of Zuerich, CH-8057 Zuerich (Switzerland)); Finardi, M. (Paul Scherrer Institute, CH-5232 Villigen (Switzerland)); Flepp, L.; Holzner, R.; Parisi, J.; Reyl, C.; Simonet, J. (Physics Institute, University of Zuerich, CH-8057 Zuerich (Switzerland))

    1994-10-01

    The understanding of chaotic systems can be considerably improved with the knowledge of their periodic-orbit structure. The identification of the low-order unstable periodic orbits embedded in a strange attractor induces a hierarchical organization of the dynamics which is invariant under smooth coordinate changes. The applicability of this technique is by no means limited to analytical or numerical calculations, but has been recently extended to experimental time series. As a specific example, the authors review some of the major results obtained on a nuclear-magnetic-resonance laser which have led to an extension of the conventional (Bloch-Kirchhoff) equations of motion, to the construction of approximate generating partitions, and to an efficient control of the chaotic system around various unstable periodic orbits. The determination of the symbolic dynamics, with the precision achieved by recording all unstable cycles up to order 9, improves the topological and metric characterization of a heteroclinic crisis. The periodic-orbit approach permits detailed study of chaotic motion, thereby leading to an improved classification scheme which subsumes the older ones, based on estimates of scalar quantities such as fractal dimensions and metric entropies.

  10. Impact of environmental traders on water markets: An experimental analysis

    Science.gov (United States)

    Tisdell, John G.

    2010-03-01

    This paper reports the results of a series of economic experiments in which an environmental agency with a stochastic demand function enters an existing water market to buy or sell water for instream use. Previous experimental studies have examined the use of tenders to reduce water extractions and social suasion to maintain aggregate flow levels and compared imposing minimum flow restrictions with subsidizing downstream water use and the allocation of tradeable minimum flow rights. The important contribution of this paper is that it explores the consequence of having an environmental agency enter an existing water market. In this paper we explore the consequences of (1) formally allocating tradeable water rights to the environmental agency, (2) allocating funding to purchase water as required, and (3) having the trading actions of the environmental agency a matter of public record. The research, while contextualized to water markets in this paper, addresses an important and timely issue that could have implication beyond water markets. In pollution permit markets, for example, there is the question of what the impact on the market would be if a government agency were to begin buying back permits, particularly if this represented a relatively large volume of trades and entered into such purchases on a needs basis.

  11. Experimental stability analysis of different water-based nanofluids

    Directory of Open Access Journals (Sweden)

    Barison Simona

    2011-01-01

    Full Text Available Abstract In the recent years, great interest has been devoted to the unique properties of nanofluids. The dispersion process and the nanoparticle suspension stability have been found to be critical points in the development of these new fluids. For this reason, an experimental study on the stability of water-based dispersions containing different nanoparticles, i.e. single wall carbon nanohorns (SWCNHs, titanium dioxide (TiO2 and copper oxide (CuO, has been developed in this study. The aim of this study is to provide stable nanofluids for selecting suitable fluids with enhanced thermal characteristics. Different dispersion techniques were considered in this study, including sonication, ball milling and high-pressure homogenization. Both the dispersion process and the use of some dispersants were investigated as a function of the nanoparticle concentration. The high-pressure homogenization was found to be the best method, and the addition of n-dodecyl sulphate and polyethylene glycol as dispersants, respectively in SWCNHs-water and TiO2-water nanofluids, improved the nanofluid stability.

  12. Experimental analysis of drilling process in cortical bone.

    Science.gov (United States)

    Wang, Wendong; Shi, Yikai; Yang, Ning; Yuan, Xiaoqing

    2014-02-01

    Bone drilling is an essential part in orthopaedics, traumatology and bone biopsy. Prediction and control of drilling forces and torque are critical to the success of operations involving bone drilling. This paper studied the drilling force, torque and drilling process with automatic and manual drill penetrating into bovine cortical bone. The tests were performed on a drilling system which is used to drill and measure forces and torque during drilling. The effects of drilling speed, feed rate and drill bit diameter on force and torque were discussed separately. The experimental results were proven to be in accordance with the mathematic expressions introduced in this paper. The automatic drilling saved drilling time by 30-60% in the tested range and created less vibration, compared to manual drilling. The deviation between maximum and average force of the automatic drilling was 5N but 25N for manual drilling. To conclude, using the automatic method has significant advantages in control drilling force, torque and drilling process in bone drilling. Copyright © 2013 IPEM. Published by Elsevier Ltd. All rights reserved.

  13. Experimental Dynamic Analysis of a Breathing Cracked Rotor

    Science.gov (United States)

    Guo, Chao-Zhong; Yan, Ji-Hong; Bergman, Lawrence A.

    2017-09-01

    Crack fault diagnostics plays a critical role for rotating machinery in the traditional and Industry 4.0 factory. In this paper, an experiment is set up to study the dynamic response of a rotor with a breathing crack as it passes through its 1/2, 1/3, 1/4 and 1/5 subcritical speeds. A cracked shaft is made by applying fatigue loads through a three-point bending apparatus and then placed in a rotor testbed. The vibration signals of the testbed during the coasting-up process are collected. Whirl orbit evolution at these subcritical speed zones is analyzed. The Fourier spectra obtained by FFT are used to investigate the internal frequencies corresponding to the typical orbit characteristics. The results show that the appearance of the inner loops and orientation change of whirl orbits in the experiment are agreed well with the theoretical results obtained previously. The presence of higher frequencies 2X, 3X, 4X and 5X in Fourier spectra reveals the causes of subharmonic resonances at these subcritical speed zones. The experimental investigation is more systematic and thorough than previously reported in the literature. The unique dynamic behavior of the orbits and frequency spectra are feasible features for practical crack diagnosis. This paper provides a critical technology support for the self-aware health management of rotating machinery in the Industry 4.0 factory.

  14. Recency, repeatability, and reinforcer retrenchment: an experimental analysis of resurgence.

    Science.gov (United States)

    Lieving, Gregory A; Lattal, Kennon A

    2003-09-01

    Four experiments were conducted with pigeons to assess the experimental conditions necessary for the occurrence of resurgence. The general procedure consisted of the following conditions: Condition 1--reinforcement of key pecking; Condition 2--reinforcement of treadle pressing and concurrent extinction of key pecking; and Condition 3--the resurgence condition wherein resurgence was defined as the recovery of key pecking. In Experiments 1 and 2, the resurgence condition was conventional extinction. The effect of recency on resurgence magnitude was examined in Experiment 1 by manipulating the number of sessions of Condition 2, above. Resurgence was not a function of recency with the parameters used. Repeating the three conditions revealed resurgence to be a repeatable effect in Experiment 2. In Experiment 3, a variable-time schedule was in effect for the resurgence condition. Resurgence was not produced by response-independent food delivery. In Experiment 4, the resurgence condition was a variable-interval schedule for treadle pressing that arranged a lower reinforcement rate than in Condition 2 (92% reduction in reinforcers per minute). Resurgence was lower in magnitude relative to conventional extinction, although resurgence was obtained with 2 out of 3 pigeons. The results are discussed in terms of the variables controlling resurgence and the relations between behavioral history, resurgence, and other forms of response recovery.

  15. Histopathological analysis in experimental macular surgery with trypan blue.

    Science.gov (United States)

    Grisanti, S; Szurman, P; Tatar, O; Gelisken, F; Aisenbrey, S; Oficjalska-Mlynczak, J; Kaczmarek, R; Bartz-Schmidt, K U

    2004-09-01

    To analyse the effect of trypan blue on the retina in an experimental setting of macular surgery. Porcine eyes were used within 3 hours after death. The eyes were hemisected and the vitreous removed. Trypan blue (0.15%) was applied over the trephined posterior pole, whereas the rest of the eye cup was filled with a balanced salt solution (BSS). The dye and the BSS were removed after 1 minute and the complete eye cup irrigated and filled with fresh BSS. Both the treated and untreated retinas were illuminated with a standard surgical light pipe and source at maximum power for 10 minutes. Both the trypan blue exposed retina and the non-treated surrounding retina were processed for histology. Exposure of the retina to trypan blue for 1 minute, followed by illumination caused no histologically detectable damage compared to the controls. No microarchitectural disorganisation, cellular disruption, or affection of the vitreoretinal interface was detected. These findings indicate that a 1 minute exposure of trypan blue followed by illumination does not cause an acute morphologically detectable toxic effect on the porcine retina.

  16. Experimental analysis of dense multipath components in an industrial environment

    OpenAIRE

    Tanghe, Emmeric; Gaillot, Davy P.; Liénard, Martine; Martens, Luc; Joseph, Wout

    2014-01-01

    This work presents an analysis of dense multipath components (DMC) in an industrial workshop. Radio channel sounding was performed with a vector network analyzer and virtual antenna arrays. The specular and dense multipath components were estimated with the RiMAX algorithm. The DMC covariance structure of the RiMAX data model was validated. Two DMC parameters were studied: the distribution of radio channel power between specular and dense multipath, and the DMC reverberation time. The DMC pow...

  17. Experimental methods and data analysis for fluctuation microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Voyles, P. M.; Treacy, M. M. J.; Gibson, J. M.; Jin, H.-C.; Abelson, J. R.

    2000-02-16

    The authors have developed a new electron microscopy technique called fluctuation microscopy which is sensitive to medium-range order in disordered materials. The technique relies on quantitative statistical analysis of low-resolution dark-field electron micrographs. Extracting useful information from such micrographs involves correcting for the effects of the imaging system, incoherent image contrast caused by large scale structure in the sample, and the effects of the foil thickness.

  18. Experimental Analysis of Bisbenzocyclobutene Bonded Capacitive Micromachined Ultrasonic Transducers.

    Science.gov (United States)

    Manwar, Rayyan; Chowdhury, Sazzadur

    2016-06-24

    Experimental measurement results of a 1.75 mm × 1.75 mm footprint area Capacitive Micromachined Ultrasonic Transducer (CMUT) planar array fabricated using a bisbenzocyclobutene (BCB)-based adhesive wafer bonding technique has been presented. The array consists of 40 × 40 square diaphragm CMUT cells with a cavity thickness of 900 nm and supported by 10 µm wide dielectric spacers patterned on a thin layer of BCB. A 150 µm wide one µm thick gold strip has been used as the contact pad for gold wire bonding. The measured resonant frequency of 19.3 MHz using a Polytec™ laser Doppler vibrometer (Polytec™ MSA-500) is in excellent agreement with the 3-D FEA simulation result using IntelliSuite™. An Agilent ENA5061B vector network analyzer (VNA) has been used for impedance measurement and the resonance and anti-resonance values from the imaginary impedance curve were used to determine the electromechanical coupling co-efficient. The measured coupling coefficient of 0.294 at 20 V DC bias exhibits 40% higher transduction efficiency as compared to a measured value published elsewhere for a silicon nitride based CMUT. A white light interferometry method was used to measure the diaphragm deflection profiles at different DC bias. The diaphragm center velocity was measured for different sub-resonant frequencies using a Polytec™ laser Doppler vibrometer that confirms vibration of the diaphragm at different excitation frequencies and bias voltages. Transmit and receive operations of CMUT cells were characterized using a pitch-catch method and a -6 dB fractional bandwidth of 23% was extracted from the received signal in frequency domain. From the measurement, it appears that BCB-based CMUTs offer superior transduction efficiency as compared to silicon nitride or silicon dioxide insulator-based CMUTs, and provide a very uniform deflection profile thus making them a suitable candidate to fabricate highly energy efficient CMUTs.

  19. Seizure states identification in experimental epilepsy using gabor atom analysis.

    Science.gov (United States)

    Sotelo, Arturo; Guijarro, Enrique D; Trujillo, Leonardo

    2015-02-15

    Epileptic seizures evolve through several states, and in the process the brain signals may change dramatically. Signals from different states share similar features, making it difficult to distinguish them from a time series; the goal of this work is to build a classifier capable of identifying seizure states based on time-frequency features taken from short signal segments. There are different amounts of frequency components within each Time-Frequency window for each seizure state, referred to as the Gabor atom density. Taking short signal segments from the different states and decomposing them into their atoms, the present paper suggests that is possible to identify each seizure state based on the Gabor atom density. The brain signals used in this work were taken form a database of intracranial recorded seizures from the Kindling model. The findings suggest that short signal segments have enough information to be used to derive a classifier able to identify the seizure states with reasonable confidence, particularly when used with seizures from the same subject. Achieving average sensitivity values between 0.82 and 0.97, and area under the curve values between 0.5 and 0.9. The experimental results suggest that seizure states can be revealed by the Gabor atom density; and combining this feature with the epoch's energy produces an improved classifier. These results are comparable with the recently published on state identification. In addition, considering that the order of seizure states is unlikely to change, these results are promising for automatic seizure state classification. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. 40 CFR 158.2171 - Experimental use permit microbial pesticides product analysis data requirements table.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false Experimental use permit microbial pesticides product analysis data requirements table. 158.2171 Section 158.2171 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) PESTICIDE PROGRAMS DATA REQUIREMENTS FOR PESTICIDES Microbial Pesticides § 158.2171 Experimental use...

  1. Critical Discourse Analysis and Critical Thinking: An Experimental Study in an EFL Context

    Science.gov (United States)

    Hashemi, Mohammad Reza; Ghanizadeh, Afsaneh

    2012-01-01

    The present study investigated the impact of critical discourse analysis (CDA) on TEFL students' critical thinking (CT) ability in "Reading Journalistic Texts" classes. In so doing, the study utilized an experimental design with 24 participants in the control group and 29 participants in the experimental group. The results of a pretest indicated…

  2. Experimental analysis of Taylor vortex solid-liquid separation

    OpenAIRE

    河合, 秀樹; 岸川, 真吾; 木倉, 宏成; 有冨, 正憲; 高橋, 洋志

    2004-01-01

    It is known that rotating membrane filtration using a Taylor-Couette vortex flow (TCVF) system has an effect which reduces build-up of a cake layer on a surface of membrane filter. Although it is expected that the effect leads, for example to development of a new hemodialysis filter, fluid dynamic analysis is seldom performed. Here, TCVF is visualized by laser sheet device to study the fundamental vortex structure and then, by replacing the rigid inner cylinder with the filter, the particle-l...

  3. Experimental and Numerical analysis of Metallic Bellow for Acoustic Performance

    Science.gov (United States)

    Panchwadkar, Amit A.; Awasare, Pradeep J., Dr.; Ingle, Ravidra B., Dr.

    2017-08-01

    Noise will concern about the work environment of industry. Machinery environment has overall noise which interrupts communication between the workers. This problem of miscommunication and health hazard will make sense to go for noise attenuation. Modification in machine setup may affect the performance of it. Instead of that, Helmholtz resonator principle will be a better option for noise reduction along the transmission path. Resonator has design variables which gives resonating frequency will help us to confirm the frequency range. This paper deals with metallic bellow which behaves like inertial mass under incident sound wave. Sound wave energy is affected by hard boundary condition of resonator and bellow. Metallic bellow is used in combination with resonator to find out Transmission loss (TL). Microphone attachment with FFT analyzer will give the frequency range for numerical analysis. Numerical analysis of bellow and resonator is carried out to summarize the acoustic behavior of bellow. Bellow can be numerically analyzed to check noise attenuation for centrifugal blower. An impedance tube measurement technique is performed to validate the numerical results for assembly. Dimensional and shape modification can be done to get the acoustic performance of bellow.

  4. Experimental and computational studies on 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]phthalonitrile and synthesis and spectroscopic characterization of its novel phthalocyanine magnesium(II) and tin(II) metal complexes.

    Science.gov (United States)

    Akçay, Hakkı Türker; Bayrak, Rıza; Sahin, Ertan; Karaoğlu, Kaan; Demirbaş, Umit

    2013-10-01

    The molecular structure of the substituted phthalonitrile was analyzed crystallographically and compared with optimized geometric structure. The structural properties of the compound such as energy, vibrational frequency, ground state transitions, (1)H and (13)C NMR chemical shifts, NBO analysis and hyperpolarizability were computed by DFT (Density Functional Theory) method and compared with experimental results. The novel Mg(II) and Sn(II) phthalocyanines synthesized from the substituted phthalonitrile and their aggregation behaviors were investigated in different solvents and at different concentrations in DMSO. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. Numerical and experimental microscale analysis of the incremental forming process

    Science.gov (United States)

    Szyndler, Joanna; Delannay, Laurent; Muszka, Krzysztof; Madej, Lukasz

    2017-10-01

    Development of the 2D concurrent multiscale numerical model of novel incremental forming (IF) process is the main aim of the paper. The IF process is used to obtain light and durable integral parts, especially useful in aerospace or automotive industries. Particular attention in the present work is put on numerical investigation of material behavior at both, macro and micro scale levels. A Finite Element Method (FEM) supported by Digital Material Representation (DMR) concept is used during the investigation. Also, the Crystal Plasticity (CP) theory is applied to describe material flow at the grain level. Examples of obtained results both from the macro and micro scales are presented in the form of strain distributions, grain shapes and pole figures at different process stages. Moreover, Electron Backscatter Diffraction (EBSD) analysis is used to obtain detailed information regarding material morphology changes during the incremental forming for the comparison purposes.

  6. The Analysis of Experimental Results of Reinforcement Learning Systems

    Directory of Open Access Journals (Sweden)

    Jaroslav E. Poliscuk

    2002-07-01

    Full Text Available In this article a reinforcement learning method is analyzed, in which a subject of learning is defined. The essence of this method is the selection of activities by a try and fail process and awarding deferred rewards. If an environment is characterized by the Markov property, then step-by-step dynamics will enable forecasting of subsequent conditions and awarding subsequent rewards on the basis of the present known conditions and actions, relatively to the Markov decision making process. The relationship between the present conditions and values and the potential future conditions are defined by the Bellman equation. Also, the article discussed a method of temporal difference learning, mechanism of eligibility traces, as well as theirs algorithms TD(0 and TD(Lambda. Theoretical analysis were supplemented by the practical studies, with reference to implementation of the Sarsa(Lambda algorithm, with replacing eligibility traces and the Epsilon greedy policy.

  7. Wireless sensor networks concepts, applications, experimentation and analysis

    CERN Document Server

    Fahmy, Hossam Mahmoud Ahmad

    2016-01-01

    This book focuses on the principles of wireless sensor networks (WSNs), their applications, and their analysis tools, with meticulous attention paid to definitions and terminology. This book presents the adopted technologies and their manufacturers in detail, making WSNs tangible for the reader. In introductory computer networking books, chapter sequencing follows the bottom-up or top-down architecture of the 7-layer protocol. This book addresses subsequent steps in this process, both horizontally and vertically, thus fostering a clearer and deeper understanding through chapters that elaborate on WSN concepts and issues. With such depth, this book is intended for a wide audience; it is meant to be a helper and motivator for senior undergraduates, postgraduates, researchers, and practitioners. It lays out important concepts and WSN-relate applications; uses appropriate literature to back research and practical issues; and focuses on new trends. Senior undergraduate students can use it to familiarize themselves...

  8. Experimental and numerical analysis of Al6063 duralumin using Taylor impact test

    Directory of Open Access Journals (Sweden)

    Grązka M.

    2012-08-01

    Full Text Available The paper presents results of experimental and numerical analysis of dynamic behaviour Al6063 duralumin. Dynamical experiments were made using Taylor impact test. Experimental results at next step of study were used in numerical analyses of dynamic yield stress of tested material and model parameters of the Johnson–Cook constitutive equation. The main aim of this analysis is to find out dynamical properties of Al6063 duralumin tested in Taylor impact test.

  9. Experimental and numerical analysis of thermal striping in automotive brake discs

    OpenAIRE

    Augustins, L; Hild, Francois; Billardon, R; Boudevin, S

    2017-01-01

    International audience; In the present study, thermal striping development on friction bands of brake discs is investigated through an experimental and numerical analysis. A test consisting of a series of several hundred severe brakings was carried out on a specific bench at PSA Peugeot Citroën. The experimental observations of the crack network evolution and a numerical analysis of a brake disc with a single crack helped to propose a macroscopic criterion capable of predicting the criticalit...

  10. Built-in hyperspectral camera for smartphone in visible, near-infrared and middle-infrared lights region (third report): spectroscopic imaging for broad-area and real-time componential analysis system against local unexpected terrorism and disasters

    Science.gov (United States)

    Hosono, Satsuki; Kawashima, Natsumi; Wollherr, Dirk; Ishimaru, Ichiro

    2016-05-01

    The distributed networks for information collection of chemical components with high-mobility objects, such as drones or smartphones, will work effectively for investigations, clarifications and predictions against unexpected local terrorisms and disasters like localized torrential downpours. We proposed and reported the proposed spectroscopic line-imager for smartphones in this conference. In this paper, we will mention the wide-area spectroscopic-image construction by estimating 6 DOF (Degrees Of Freedom: parallel movements=x,y,z and rotational movements=θx, θy, θz) from line data to observe and analyze surrounding chemical-environments. Recently, smartphone movies, what were photographed by peoples happened to be there, had worked effectively to analyze what kinds of phenomenon had happened around there. But when a gas tank suddenly blew up, we did not recognize from visible-light RGB-color cameras what kinds of chemical gas components were polluting surrounding atmospheres. Conventionally Fourier spectroscopy had been well known as chemical components analysis in laboratory usages. But volatile gases should be analyzed promptly at accident sites. And because the humidity absorption in near and middle infrared lights has very high sensitivity, we will be able to detect humidity in the sky from wide field spectroscopic image. And also recently, 6-DOF sensors are easily utilized for estimation of position and attitude for UAV (Unmanned Air Vehicle) or smartphone. But for observing long-distance views, accuracies of angle measurements were not sufficient to merge line data because of leverage theory. Thus, by searching corresponding pixels between line spectroscopic images, we are trying to estimate 6-DOF in high accuracy.

  11. Spectroscopic analysis of the impact of oxidative stress on the structure of human serum albumin (HSA) in terms of its binding properties

    Science.gov (United States)

    Maciążek-Jurczyk, M.; Sułkowska, A.

    2015-02-01

    Oxygen metabolism has an important role in the pathogenesis of rheumatoid arthritis (RA). Reactive oxygen species (ROS) are produced in the course of cellular oxidative phosphorylation and by activated phagocytic cells during oxidative bursts, exceed the physiological buffering capacity and result in oxidative stress. ROS result in oxidation of serum albumin, which causes a number of structural changes in the spatial structure, may influence the binding and cause significant drug interactions, particularly in polytherapy. During the oxidation modification of amino acid residues, particularly cysteine and methionine may occur. The aim of the study was to investigate the influence of oxidative stress on human serum albumin (HSA) structure and evaluate of possible alterations in the binding of the drug to oxidized human serum albumin (oHSA). HSA was oxidized by a chloramine-T (CT). CT reacts rapidly with sulfhydryl groups and at pH 7.4 the reaction was monitored by spectroscopic techniques. Modification of free thiol group in the Cys residue in HSA was quantitatively determined by the use of Ellman's reagent. Changes of albumin conformation were examined by comparison of modified (oHSA) and nonmodified human serum albumin (HSA) absorption spectra, emission spectra, red-edge shift (REES) and synchronous spectroscopy. Studies of absorption spectra indicated that changes in the value of absorbance associated with spectral changes in the region of 200-250 nm involve structural alterations in peptide backbone conformation. Synchronous fluorescence spectroscopy technique confirmed changes of position of tryptophanyl and tyrosyl residues fluorescent band caused by CT. Moreover analysis of REES effect allowed to observe structural changes caused by CT in the region of the hydrophobic pocket containing the tryptophanyl residue. Effect of oxidative stress on binding of anti-rheumatic drugs, sulfasalazine (SSZ) and sulindac (SLD) in the high and low affinity binding sites was

  12. Pricing Strategies under Emissions Trading - an experimental analysis

    Energy Technology Data Exchange (ETDEWEB)

    Wraake, Markus; Myers, Erica; Mandell, Svante; Holt, Charles; Burtraw, Dallas

    2008-10-15

    An important feature in the design of an emissions trading program is how emission allowances are initially distributed into the market. The choice between an auction and free allocation should, according to economic theory, not have any influence on the firms' production choices nor on consumer prices. However, many observers are still incredulous that firms should be expected to raise product prices to include the value of emissions allowances they receive for free. Throughout much of Europe and the U.S., energy markets have been deregulated or are in the process of moving toward market liberalization. If market behavior does not conform to predictions of behavior in a competitive market, this may say a great deal about the nature of market liberalization in energy markets as well as about the behavior of environmental markets. If firms are able to voluntarily moderate commodity prices to be below competitive levels, it suggests an ability of these entities to exercise market power or collude - even if this is motivated by a desire to hold back and not pass through the value of emissions allowances in product prices. This paper reports on the use of experimental methods to investigate behavior with respect to how prices will be determined under a cap-and-trade program. We find participants in the experiments employ various approaches. Some participants initially recognize the opportunity cost of emission allowances and included them in their economic choices regardless of how the allowances have been obtained, and other subjects initially do not. However, given a simple economic setting in which payoffs depend on this behavior, we find that subjects learn to consider the value of allowances and overall behavior moves toward that predicted by economic theory. The observations from the experiments may help to understand the ongoing public debate over the interaction of the EU ETS and energy markets. Emission allowance markets are a new phenomenon to many

  13. Spectroscopic analysis of irradiated erythrocytes

    Energy Technology Data Exchange (ETDEWEB)

    Selim, Nabila S. [Biophysics Lab, Radiation Physics Department, National Center for Radiation Research and Technology (NCRRT), AEA, P.O. Box 29, Madinat Nasr, Cairo (Egypt); Desouky, Omar S., E-mail: omardesouky@yahoo.com [Biophysics Lab, Radiation Physics Department, National Center for Radiation Research and Technology (NCRRT), AEA, P.O. Box 29, Madinat Nasr, Cairo (Egypt); Ismail, Nagla M.; Dakrory, Amira Z. [Physics Department, Faculty of Girls for Arts, Sciences and Education, Ain Shams University, Cairo (Egypt)

    2011-12-15

    The aim of the present work is to study the effect of gamma radiation on the lipid part of the erythrocyte membrane, and to test the efficiency of lipoic acid as a radioprotector. This effect was evaluated using electron paramagnetic resonance (EPR), and Fourier transform infrared (FT-IR) spectroscopy. The results showed an increase in the number of spin density by 14%, 22% and 65% after exposure to 25, 50 and 100 Gy respectively; whereas there was a decline in the obtained density after incubation with lipoic acid by a factor of approximately 32%. The FT-IR spectra of the irradiated erythrocytes samples showed a marked decrease in the intensity of all characteristic peaks, which increased as the irradiation dose increased. The second-derivative of these spectra, allow the conformationally sensitive membrane acyl chain methylene stretching modes to be separated from the protein (mostly hemoglobin) vibrations that dominate the spectra of intact cells. The 2850 cm{sup -1} band showed changes in the band shape and position after exposure to 50 and 100 Gy. Therefore it can be concluded that the band at 2850 cm{sup -1} only is useful in monitoring the radiation effect of the lipids cell membrane intact cells. - Highlights: > Effect of {gamma} radiation on erythrocyte membrane was studied using EPR and FT-IR. > Efficiency of {alpha}-lipoic acid as radioprotector was tested. > Lipoic acid diminished the free radicals number after gamma irradiation by 32%. > FT-IR spectra of the irradiated erythrocyte showed a decrease in their intensity. > Lipoic acid enhances the membrane to resist the action of gamma radiation.

  14. Reducing experimental variability in variance-based sensitivity analysis of biochemical reaction systems.

    Science.gov (United States)

    Zhang, Hong-Xuan; Goutsias, John

    2011-03-21

    Sensitivity analysis is a valuable task for assessing the effects of biological variability on cellular behavior. Available techniques require knowledge of nominal parameter values, which cannot be determined accurately due to experimental uncertainty typical to problems of systems biology. As a consequence, the practical use of existing sensitivity analysis techniques may be seriously hampered by the effects of unpredictable experimental variability. To address this problem, we propose here a probabilistic approach to sensitivity analysis of biochemical reaction systems that explicitly models experimental variability and effectively reduces the impact of this type of uncertainty on the results. The proposed approach employs a recently introduced variance-based method to sensitivity analysis of biochemical reaction systems [Zhang et al., J. Chem. Phys. 134, 094101 (2009)] and leads to a technique that can be effectively used to accommodate appreciable levels of experimental variability. We discuss three numerical techniques for evaluating the sensitivity indices associated with the new method, which include Monte Carlo estimation, derivative approximation, and dimensionality reduction based on orthonormal Hermite approximation. By employing a computational model of the epidermal growth factor receptor signaling pathway, we demonstrate that the proposed technique can greatly reduce the effect of experimental variability on variance-based sensitivity analysis results. We expect that, in cases of appreciable experimental variability, the new method can lead to substantial improvements over existing sensitivity analysis techniques.

  15. Spectral and structural analysis on 2-(4-Allyl-5-Mercapto-4H-1,2,4-Triazol-3-yl)Acetic acid: Experimental and theoretical (HF and DFT) studies

    Science.gov (United States)

    Şen, Fatih; Dinçer, Muharrem; Yilmaz, Ibrahim; Cukurovali, Alaaddin

    2017-06-01

    We examined the structural and spectral features of the title compound through with experimental and electronic structure methods. The crystal and molecular structure of compound has been brought out using single crystal X-ray diffraction. The spectroscopic investigations of the compound were studied by FT-IR and NMR techniques. The FT-IR spectra were recorded in solid phase on a Mattson 1000 in the region 4000-400 cm-1. 1H and 13C NMR spectra were recorded in deuterium oxide (D2O) chloroform solution on a Varian-Mercury-Plus 400 MHz spectrometer. To support experimental results, the structural and spectroscopic data of the molecular geometry which obtained from the X-ray molecular structure in the ground state were optimized by using Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods with the 6-31+G(d, p) basis set. The calculated structural parameters (bond lengths, bond angles, torsion angles), vibrational assignments and chemical shifts compared with their experimental data. The frontier molecular orbitals (FMOs), molecular electrostatic potential maps (MEP), Mulliken charge analysis and thermodynamic properties of the compound were obtained by theoretical geometries.

  16. Experimental performance analysis for mini-parabolic solar reflecting collectors

    Energy Technology Data Exchange (ETDEWEB)

    Barakos, G.; Kaplanis, S.; Spyrogiannoulas, A. [Technological Educational Inst. of Patras, Patra (Greece)

    2007-07-01

    This paper presented a detailed analysis of the thermal behaviour of a mini-parabolic solar reflecting collector installed on the roof of a building. A data logging system was used to monitor fluid inlet and outlet temperatures in the absorber; total solar radiation incident on the aperture surface; ambient temperatures; and fluid flow measurements. The aim of the study was to increase the reliability of the collector, maximize output, and optimize the geometrical and physical characteristics of the collector's components. Experiments were conducted over a 4-day period in October and November 2006 at a location in Greece. Data obtained during the experiments showed that as the mass flow rate increased, the outlet and inlet temperatures decreased. The system's efficiency increased as the mass flow rate increased. Losses were decreased when temperatures in the tube absorber remained low. The results of several subsequent experiments confirmed that higher mass flow rates increase the efficiency of the collectors.15 refs., 10 figs.

  17. Sound transmission analysis of MR fluid based-circular sandwich panels: Experimental and finite element analysis

    Science.gov (United States)

    Hemmatian, Masoud; Sedaghati, Ramin

    2017-11-01

    Magnetorheological Fluids (MR) have been recently utilized in sandwich panels to provide variable stiffness and damping to effectively control vibrations. In this study, the sound transmission behavior of MR based-sandwich panels is investigated through development of an efficient finite element model. A clamped circular sandwich panel with elastic face sheets and MR Fluid as the core layer has been considered. A finite element model utilizing circular and annular elements has been developed to derive the governing equations of motion in the finite element form. The transverse velocity is then calculated and utilized to obtain the sound radiated from the panel and subsequently the sound transmission loss. In order to validate the simulated results, a test setup including two anechoic spaces and an electro-magnet has been designed and fabricated. The magnetic flux density generated inside the electromagnet is simulated using magneto-static finite element analysis and validated with the measured magnetic flux density using Gaussmeter. The results from magneto-static analysis is used to derive an approximate polynomial function to evaluate the magnetic flux density as a function of the plate's radius and applied current. The STL and first axisymmetric natural frequency of the MR sandwich panels with aluminum face sheets are simulated and compared with those obtained experimentally. Finally, a parametric study on the effect of applied magnetic field, the thickness of the core layer and the thickness of face sheets on the STL and natural frequency of the adaptive sandwich panel are presented.

  18. DMFC performance and methanol cross-over: Experimental analysis and model validation

    Energy Technology Data Exchange (ETDEWEB)

    Casalegno, A.; Marchesi, R. [Dipartimento di Energia, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

    2008-10-15

    A combined experimental and modelling approach is proposed to analyze methanol cross-over and its effect on DMFC performance. The experimental analysis is performed in order to allow an accurate investigation of methanol cross-over influence on DMFC performance, hence measurements were characterized in terms of uncertainty and reproducibility. The findings suggest that methanol cross-over is mainly determined by diffusion transport and affects cell performance partly via methanol electro-oxidation at the cathode. The modelling analysis is carried out to further investigate methanol cross-over phenomenon. A simple model evaluates the effectiveness of two proposed interpretations regarding methanol cross-over and its effects. The model is validated using the experimental data gathered. Both the experimental analysis and the proposed and validated model allow a substantial step forward in the understanding of the main phenomena associated with methanol cross-over. The findings confirm the possibility to reduce methanol cross-over by optimizing anode feeding. (author)

  19. Real Time Spectroscopic Ellipsometry Analysis of First Stage CuIn1−xGaxSe2 Growth: Indium-Gallium Selenide Co-Evaporation

    Directory of Open Access Journals (Sweden)

    Puja Pradhan

    2018-01-01

    Full Text Available Real time spectroscopic ellipsometry (RTSE has been applied for in-situ monitoring of the first stage of copper indium-gallium diselenide (CIGS thin film deposition by the three-stage co-evaporation process used for fabrication of high efficiency thin film photovoltaic (PV devices. The first stage entails the growth of indium-gallium selenide (In1−xGax2Se3 (IGS on a substrate of Mo-coated soda lime glass maintained at a temperature of 400 °C. This is a critical stage of CIGS deposition because a large fraction of the final film thickness is deposited, and as a result precise compositional control is desired in order to achieve the optimum performance of the resulting CIGS solar cell. RTSE is sensitive to monolayer level film growth processes and can provide accurate measurements of bulk and surface roughness layer thicknesses. These in turn enable accurate measurements of the bulk layer optical response in the form of the complex dielectric function ε = ε1 − iε2, spectra. Here, RTSE has been used to obtain the (ε1, ε2 spectra at the measurement temperature of 400 °C for IGS thin films of different Ga contents (x deduced from different ranges of accumulated bulk layer thickness during the deposition process. Applying an analytical expression in common for each of the (ε1, ε2 spectra of these IGS films, oscillator parameters have been obtained in the best fits and these parameters in turn have been fitted with polynomials in x. From the resulting database of polynomial coefficients, the (ε1, ε2 spectra can be generated for any composition of IGS from the single parameter, x. The results have served as an RTSE fingerprint for IGS composition and have provided further structural information beyond simply thicknesses, for example information related to film density and grain size. The deduced IGS structural evolution and the (ε1, ε2 spectra have been interpreted as well in relation to observations from scanning electron microscopy, X

  20. The HITRAN2016 molecular spectroscopic database

    Energy Technology Data Exchange (ETDEWEB)

    Gordon, I. E.; Rothman, L. S.; Hill, C.; Kochanov, R. V.; Tan, Y.; Bernath, P. F.; Birk, M.; Boudon, V.; Campargue, A.; Chance, K. V.; Drouin, B. J.; Flaud, J. -M.; Gamache, R. R.; Hodges, J. T.; Jacquemart, D.; Perevalov, V. I.; Perrin, A.; Shine, K. P.; Smith, M. -A. H.; Tennyson, J.; Toon, G. C.; Tran, H.; Tyuterev, V. G.; Barbe, A.; Császár, A. G.; Devi, V. M.; Furtenbacher, T.; Harrison, J. J.; Hartmann, J. -M.; Jolly, A.; Johnson, T. J.; Karman, T.; Kleiner, I.; Kyuberis, A. A.; Loos, J.; Lyulin, O. M.; Massie, S. T.; Mikhailenko, S. N.; Moazzen-Ahmadi, N.; Müller, H. S. P.; Naumenko, O. V.; Nikitin, A. V.; Polyansky, O. L.; Rey, M.; Rotger, M.; Sharpe, S. W.; Sung, K.; Starikova, E.; Tashkun, S. A.; Auwera, J. Vander; Wagner, G.; Wilzewski, J.; Wcisło, P.; Yu, S.; Zak, E. J.

    2017-12-01

    This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is comprised of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 200 additional significant molecules have been added to the database.

  1. Procedure for statistical analysis of one-parameter discrepant experimental data.

    Science.gov (United States)

    Badikov, Sergey A; Chechev, Valery P

    2012-09-01

    A new, Mandel-Paule-type procedure for statistical processing of one-parameter discrepant experimental data is described. The procedure enables one to estimate a contribution of unrecognized experimental errors into the total experimental uncertainty as well as to include it in analysis. A definition of discrepant experimental data for an arbitrary number of measurements is introduced as an accompanying result. In the case of negligible unrecognized experimental errors, the procedure simply reduces to the calculation of the weighted average and its internal uncertainty. The procedure was applied to the statistical analysis of half-life experimental data; Mean half-lives for 20 actinides were calculated and results were compared to the ENSDF and DDEP evaluations. On the whole, the calculated half-lives are consistent with the ENSDF and DDEP evaluations. However, the uncertainties calculated in this work essentially exceed the ENSDF and DDEP evaluations for discrepant experimental data. This effect can be explained by adequately taking into account unrecognized experimental errors. Copyright © 2012 Elsevier Ltd. All rights reserved.

  2. Crystal structure, spectroscopic, electronic, luminescent and nonlinear optical properties of (S)-4-Amino-5-(1-hydroxy-ethyl)-2,4-dihydro-[1,2,4]triazole-3-thione: A combined experimental and DFT study

    Science.gov (United States)

    Nadeem, Muhammad; Yunus, Uzma; Bhatti, Moazzam H.; Ayub, Khurshid; Mehmood, Mazhar; Saif, Muhammad Jawwad

    2017-11-01

    4-Amino-5-(1-hydroxy-ethyl)-2,4-dihydro-[1,2,4]triazole-3-thione was synthesized and characterized by single crystal x-ray analysis. Thermodynamic calculations at B3LYP/6-31+G(d,p) level of theory proved that 4-Amino-5-(1-hydroxy-ethyl)-2,4-dihydro-[1,2,4]triazole-3-thione is the most stable tautomer in comparison with (S)-1-(4-Amino-5-mercapto-4H-[1,2,4]triazol-3-yl)-ethanol and (S)-4-Amino-5-(1-hydroxy-ethyl)-4,5-dihydro-[1,2,4] triazole-3-thione respectively. The title compound has been analyzed for its photophysical properties through vibration, absorption and photoluminescence spectroscopy. Theoretical calculations of the title compound were performed at B3LYP/6-31+G(d,p) level of theory in order to gain insight into the geometric, electronic and non-linear optical properties. Theoretical 1H and 13C NMR spectra calculated through GIAO formalism at B3LYP/6-311+G(2d,p) level in DMSO solvent showed excellent correlation with the experimental spectra. The experimental solid state photoluminescence spectrum was studied for the title compound. NBO charge analysis has also been performed to study charge transfer. Nonlinear optical properties analysis of the title compound reveals that the first static hyperpolarizability of 4-Amino-5-(1-hydroxy-ethyl)-2,4-dihydro-[1,2,4]triazole-3-thione is 9 times higher than urea (a commercial NLO material).

  3. Spectroscopic imaging: basic principles.

    Science.gov (United States)

    Skoch, Antonin; Jiru, Filip; Bunke, Jürgen

    2008-08-01

    Spectroscopic imaging (SI) is a method that enables the measurement of the spatial distribution of metabolite concentrations in tissue. In this paper, an overview of measurement and processing techniques for SI is given. First, the basic structure of SI pulse sequences is introduced and the concepts of k-space, point spread function and spatial resolution are described. Then, special techniques are presented for the purpose of eliminating spurious signals and reducing measurement time. Finally, basic post-processing of SI data and the methods for viewing the results of SI measurement are summarized.

  4. Integrated photonics for infrared spectroscopic sensing

    Science.gov (United States)

    Lin, Hongtao; Kita, Derek; Han, Zhaohong; Su, Peter; Agarwal, Anu; Yadav, Anupama; Richardson, Kathleen; Gu, Tian; Hu, Juejun

    2017-05-01

    Infrared (IR) spectroscopy is widely recognized as a gold standard technique for chemical analysis. Traditional IR spectroscopy relies on fragile bench-top instruments located in dedicated laboratory settings, and is thus not suitable for emerging field-deployed applications such as in-line industrial process control, environmental monitoring, and point-ofcare diagnosis. Recent strides in photonic integration technologies provide a promising route towards enabling miniaturized, rugged platforms for IR spectroscopic analysis. Chalcogenide glasses, the amorphous compounds containing S, Se or Te, have stand out as a promising material for infrared photonic integration given their broadband infrared transparency and compatibility with silicon photonic integration. In this paper, we discuss our recent work exploring integrated chalcogenide glass based photonic devices for IR spectroscopic chemical analysis, including on-chip cavityenhanced chemical sensing and monolithic integration of mid-IR waveguides with photodetectors.

  5. Fuzzy logic analysis optimizations for pattern recognition - Implementation and experimental results

    Science.gov (United States)

    Hires, Matej; Habiballa, Hashim

    2017-07-01

    The article presents an practical results of optimization of the fuzzy logic analysis method for pattern recognition. The theoretical background of the proposed theory is shown in the former article extending the original fuzzy logic analysis method. This article shows the implementation and experimental verification of the approach.

  6. Experimental analysis of the steady-state behaviour of beam systems with discontinuous support

    NARCIS (Netherlands)

    Vorst, E.L.B. van de; Campen, D.H. van; Kraker, A. de; Fey, R.H.B.

    1996-01-01

    This paper deals with the experimental analysis of the long-term behaviour of periodically excited linear beams supported by a one-sided spring or an elastic stop. Numerical analysis of the beams showed subharmonic, quasi-periodic and chaotic behaviour. Furthermore, in the beam system with the

  7. Combined spectroscopic and quantum chemical studies of ezetimibe

    Science.gov (United States)

    Prajapati, Preeti; Pandey, Jaya; Shimpi, Manishkumar R.; Srivastava, Anubha; Tandon, Poonam; Velaga, Sitaram P.; Sinha, Kirti

    2016-12-01

    Ezetimibe (EZT) is a hypocholesterolemic agent used for the treatment of elevated blood cholesterol levels as it lowers the blood cholesterol by blocking the absorption of cholesterol in intestine. Study aims to combine experimental and computational methods to provide insights into the structural and vibrational spectroscopic properties of EZT which is important for explaining drug substance physical and biological properties. Computational study on molecular properties of ezetimibe is presented using density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set. A detailed vibrational assignment has been done for the observed IR and Raman spectra of EZT. In addition to the conformational study, hydrogen bonding and molecular docking studies have been also performed. For conformational studies, the double well potential energy curves have been plotted for the rotation around the six flexible bonds of the molecule. UV absorption spectrum was examined in methanol solvent and compared with calculated one in solvent environment (IEF-PCM) using TD-DFT/6-31G basis set. HOMO-LUMO energy gap of both the conformers have also been calculated in order to predict its chemical reactivity and stability. The stability of the molecule was also examined by means of natural bond analysis (NBO) analysis. To account for the chemical reactivity and site selectivity of the molecules, molecular electrostatic potential (MEPS) map has been plotted. The combination of experimental and calculated results provide an insight into the structural and vibrational spectroscopic properties of EZT. In order to give an insight for the biological activity of EZT, molecular docking of EZT with protein NPC1L1 has been done.

  8. An Experimental and Numerical Analysis of Refrigerant Flow Inside the Suction Muffler of Hermetic Reciprocating Compressor

    OpenAIRE

    Sarioglu, Dr. Kemal; Ozdemir, Ahmet Refik; Oguz, Emre; KAYA, Atilla

    2012-01-01

    In this study, detailed temperature and pressure measurements were performed at the inlet, outlet and outer boundaries of the suction muffler of a hermetic reciprocating compressor. The measurements were conducted without effecting real phenomena. After experimental studies, detailed computational fluid dynamic analysis of the refrigerant flow (isobutane) in the suction muffler was performed. Experimental pressure and temperature values at the inlet, outlet and outer boundaries of the suction...

  9. Experimental extractions of particle position from inline holograms using single coefficient of Wigner-Ville analysis

    Science.gov (United States)

    Widjaja, Joewono; Dawprateep, Saowaros; Chuamchaitrakool, Porntip

    2017-07-01

    Extractions of particle positions from inline holograms using a single coefficient of Wigner-Ville distribution (WVD) are experimentally verified. WVD analysis of holograms gives local variation of fringe frequency. Regardless of an axial position of particles, one of the WVD coefficients has the unique characteristics of having the lowest amplitude and being located on a line with a slope inversely proportional to the particle position. Experimental results obtained using two image sensors with different resolutions verify the feasibility of the present method.

  10. Statistical Approaches in Analysis of Variance: from Random Arrangements to Latin Square Experimental Design

    OpenAIRE

    Radu E. SESTRAŞ; Lorentz JÄNTSCHI; Sorana D. BOLBOACĂ

    2009-01-01

    Background: The choices of experimental design as well as of statisticalanalysis are of huge importance in field experiments. These are necessary tobe correctly in order to obtain the best possible precision of the results. Therandom arrangements, randomized blocks and Latin square designs werereviewed and analyzed from the statistical perspective of error analysis.Material and Method: Random arrangements, randomized block and Latinsquares experimental designs were used as field experiments. ...

  11. Experimental spectra analysis in THM with the help of simulation based on Geant4 framework

    CERN Document Server

    Li, Chengbo; Zhou, Shuhua; Fu, Yuanyong; Zhou, Jing; Meng, Qiuying; Jiang, Zongjun; Wang, Xiaolian

    2014-01-01

    The Coulomb barrier and electron screening cause difficulties in directly measuring nuclear reaction cross sections of charged particles in astrophysical energies. The Trojan-horse method has been introduced to solve the difficulties as a powerful indirect tool. In order to understand experimental spectra better, Geant4 is employed to simulate the method for the first time. Validity and reliability of the simulation are examined by comparing the experimental data with simulated results. The Geant4 simulation can give useful information to understand the experimental spectra better in data analysis and is beneficial to the design for future related experiments.

  12. Advances in the indirect, descriptive, and experimental approaches to the functional analysis of problem behavior.

    Science.gov (United States)

    Wightman, Jade; Julio, Flávia; Virués-Ortega, Javier

    2014-05-01

    Experimental functional analysis is an assessment methodology to identify the environmental factors that maintain problem behavior in individuals with developmental disabilities and in other populations. Functional analysis provides the basis for the development of reinforcement-based approaches to treatment. This article reviews the procedures, validity, and clinical implementation of the methodological variations of functional analysis and function-based interventions. We present six variations of functional analysis methodology in addition to the typical functional analysis: brief functional analysis, single-function tests, latency-based functional analysis, functional analysis of precursors, and trial-based functional analysis. We also present the three general categories of function-based interventions: extinction, antecedent manipulation, and differential reinforcement. Functional analysis methodology is a valid and efficient approach to the assessment of problem behavior and the selection of treatment strategies.

  13. Spectroscopic characterization of cardiovascular tissue.

    Science.gov (United States)

    Clarke, R H; Isner, J M; Gauthier, T; Nakagawa, K; Cerio, F; Hanlon, E; Gaffney, E; Rouse, E; DeJesus, S

    1988-01-01

    We present results of a series of laser spectroscopic measurements on in vitro samples of cardiovascular tissue. These include laser Raman scattering, Fourier transform infrared, plasma emission and fluorescence, and electron paramagnetic resonance spectroscopy. The results of these spectroscopic measurements are discussed in terms of their implications for the field of laser angioplasty.

  14. Infrared spectroscopy and spectroscopic imaging in forensic science.

    Science.gov (United States)

    Ewing, Andrew V; Kazarian, Sergei G

    2017-01-16

    Infrared spectroscopy and spectroscopic imaging, are robust, label free and inherently non-destructive methods with a high chemical specificity and sensitivity that are frequently employed in forensic science research and practices. This review aims to discuss the applications and recent developments of these methodologies in this field. Furthermore, the use of recently emerged Fourier transform infrared (FT-IR) spectroscopic imaging in transmission, external reflection and Attenuated Total Reflection (ATR) modes are summarised with relevance and potential for forensic science applications. This spectroscopic imaging approach provides the opportunity to obtain the chemical composition of fingermarks and information about possible contaminants deposited at a crime scene. Research that demonstrates the great potential of these techniques for analysis of fingerprint residues, explosive materials and counterfeit drugs will be reviewed. The implications of this research for the examination of different materials are considered, along with an outlook of possible future research avenues for the application of vibrational spectroscopic methods to the analysis of forensic samples.

  15. Velo and REXAN - Integrated Data Management and High Speed Analysis for Experimental Facilities

    Energy Technology Data Exchange (ETDEWEB)

    Kleese van Dam, Kerstin; Carson, James P.; Corrigan, Abigail L.; Einstein, Daniel R.; Guillen, Zoe C.; Heath, Brandi S.; Kuprat, Andrew P.; Lanekoff, Ingela T.; Lansing, Carina S.; Laskin, Julia; Li, Dongsheng; Liu, Yan; Marshall, Matthew J.; Miller, Erin A.; Orr, Galya; Pinheiro da Silva, Paulo; Ryu, Seun; Szymanski, Craig J.; Thomas, Mathew

    2013-01-10

    The Chemical Imaging Initiative at the Pacific Northwest National Laboratory (PNNL) is creating a ‘Rapid Experimental Analysis’ (REXAN) Framework, based on the concept of reusable component libraries. REXAN allows developers to quickly compose and customize high throughput analysis pipelines for a range of experiments, as well as supporting the creation of multi-modal analysis pipelines. In addition, PNNL has coupled REXAN with its collaborative data management and analysis environment Velo to create an easy to use data management and analysis environments for experimental facilities. This paper will discuss the benefits of Velo and REXAN in the context of three examples: PNNL High Resolution Mass Spectrometry - reducing analysis times from hours to seconds, and enabling the analysis of much larger data samples (100KB to 40GB) at the same time · ALS X-Ray tomography - reducing analysis times of combined STXM and EM data collected at the ALS from weeks to minutes, decreasing manual work and increasing data volumes that can be analysed in a single step ·Multi-modal nano-scale analysis of STXM and TEM data - providing a semi automated process for particle detection The creation of REXAN has significantly shortened the development time for these analysis pipelines. The integration of Velo and REXAN has significantly increased the scientific productivity of the instruments and their users by creating easy to use data management and analysis environments with greatly reduced analysis times and improved analysis capabilities.

  16. Built-in hyperspectral camera for smartphone in visible, near-infrared and middle-infrared lights region (first report): trial products of beans-size Fourier-spectroscopic line-imager and feasibility experimental results of middle-infrared spectroscopic imaging

    Science.gov (United States)

    Ishimaru, Ichiro; Kawashima, Natsumi; Hosono, Satsuki

    2016-05-01

    We had already proposed and reported the little-finger size hyperspectral-camera that was able to be applied to visible and infrared lights. The proposed method has been expected to be mounted on smartphones for healthcare sensors, and unmanned air vehicles such as drones for antiterrorism measures or environmental measurements. In this report, we will mention the trial product of the thumb size apparatus whose lens diameter was 5[mm]. The proposed Fourier spectroscopic imager is a kind of wavefront-division and common-path phase-shift interferometers. We installed the relative inclined phase-shifter onto optical Fourier transform plane of infinity corrected optical systems. The infinity corrected optical systems was configured with an objective lens and a cylindrical imaging lens. The relative inclined phase-shifter, what was made from a thin glass less than 0.3[mm] thick, had the wedge-prism and cuboid-glass region, because half surface of a thin glass was polished at an oblique angle of around 1[deg.]. The collimated half flux of objective beams derived from single-bright points on objective surface penetrate through the wedge prism and the cuboid glass respectively. These two beams are interfered each other and form the infererogram as spatial fringe patterns. In this case, the horizontal axis on 2-dimensional light receiving device is assigned to the amount of phase-shift. And also the vertical axis is assigned to the imaging coordinates on a line view field. Thus, by installing thin phase-shifter onto optical Fourier transform plane, the line spectroscopic imager, what obtains 1 dimensional spectral character distributions, were able to be realized.

  17. 3D strain map of axially loaded mouse tibia: a numerical analysis validated by experimental measurements.

    Science.gov (United States)

    Stadelmann, Vincent A; Hocke, Jean; Verhelle, Jensen; Forster, Vincent; Merlini, Francesco; Terrier, Alexandre; Pioletti, Dominique P

    2009-02-01

    A combined experimental/numerical study was performed to calculate the 3D octahedral shear strain map in a mouse tibia loaded axially. This study is motivated by the fact that the bone remodelling analysis, in this in vivo mouse model should be performed at the zone of highest mechanical stimulus to maximise the measured effects. Accordingly, it is proposed that quantification of bone remodelling should be performed at the tibial crest and at the distal diaphysis. The numerical model could also be used to furnish a more subtle analysis as a precise correlation between local strain and local biological response can be obtained with the experimentally validated numerical model.

  18. Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene

    Science.gov (United States)

    Frey, E. Ramsey; Sygula, Andrzej; Hammer, Nathan I.

    2014-01-01

    This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

  19. Multidimensional Raman spectroscopic signature of sweat and its potential application to forensic body fluid identification.

    Science.gov (United States)

    Sikirzhytski, Vitali; Sikirzhytskaya, Aliaksandra; Lednev, Igor K

    2012-03-09

    This proof-of-concept study demonstrated the potential of Raman microspectroscopy for nondestructive identification of traces of sweat for forensic purposes. Advanced statistical analysis of Raman spectra revealed that dry sweat was intrinsically heterogeneous, and its biochemical composition varies significantly with the donor. As a result, no single Raman spectrum could adequately represent sweat traces. Instead, a multidimensional spectroscopic signature of sweat was built that allowed for the presentation of any single experimental spectrum as a linear combination of two fluorescent backgrounds and three Raman spectral components dominated by the contribution from lactate, lactic acid, urea and single amino acids. Copyright © 2011 Elsevier B.V. All rights reserved.

  20. Spectroscopic study of 2-methylindole and 3-methylindole: Solvents interactions and DFT studies

    Science.gov (United States)

    Popoola, Saheed A.

    2018-01-01

    The interaction between the 2- and 3-methylindole derivatives has been studied using spectroscopic technique and molecular modeling. Solvent polarity was found to play a great role in the interaction with acetonitrile showing greatest interaction with indole derivatives but less hydrogen bonding contribution. Good agreement was found between the models used for the analysis of experimental data and the theoretical calculations. Moreover, on the part of the quenching, benzonitrile was found to be better quencher over chlorobenzene, with 3-methylindole giving higher dynamic quenching constants.

  1. Analysis and presentation of experimental results with examples, problems and programs

    CERN Document Server

    Christodoulides, Costas

    2017-01-01

    This book is intended as a guide to the analysis and presentation of experimental results. It develops various techniques for the numerical processing of experimental data, using basic statistical methods and the theory of errors. After presenting basic theoretical concepts, the book describes the methods by which the results can be presented, both numerically and graphically. The book is divided into three parts, of roughly equal length, addressing the theory, the analysis of data, and the presentation of results. Examples are given and problems are solved using the Excel, Origin, Python and R software packages. In addition, programs in all four languages are made available to readers, allowing them to use them in analyzing and presenting the results of their own experiments. Subjects are treated at a level appropriate for undergraduate students in the natural sciences, but this book should also appeal to anyone whose work involves dealing with experimental results.

  2. Theoretical analysis and experimental measurement for resonant vibration of piezoceramic circular plates.

    Science.gov (United States)

    Huang, Chi-Hung; Lin, Yu-Chih; Ma, Chien-Ching

    2004-01-01

    Based on the electroelastic theory for piezoelectric plates, the vibration characteristics of piezoceramic disks with free-boundary conditions are investigated in this work by theoretical analysis, numerical simulation, and experimental measurement. The resonance of thin piezoceramic disks is classified into three types of vibration modes: transverse, tangential, and radial extensional modes. All of these modes are investigated in detail. Two optical techniques, amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI) and laser Doppler vibrometer (LDV), are used to validate the theoretical analysis. Because the clear fringe patterns are shown only at resonant frequencies, both the resonant frequencies and the corresponding mode shapes are obtained experimentally at the same time by the proposed AF-ESPI method. Good quality of the interferometric fringe patterns for both the transverse and extensional vibration mode shapes are demonstrated. The resonant frequencies of the piezoceramic disk also are measured by the conventional impedance analysis. Both theoretical and experimental results indicate that the transverse and tangential vibration modes cannot be measured by the impedance analysis, and only the resonant frequencies of extensional vibration modes can be obtained. Numerical calculations based on the finite element method also are performed, and the results are compared with the theoretical analysis and experimental measurements. It is shown that the finite element method (FEM) calculations and the experimental results agree fairly well for the resonant frequencies and mode shapes. The resonant frequencies and mode shapes predicted by theoretical analysis and calculated by finite element method are in good agreement, and the difference of resonant frequencies for both results with the thickness-to-diameter (h/D) ratios, ranging from 0.01 to 0.1, are presented.

  3. Testing for Questionable Research Practices in a Meta-Analysis: An Example from Experimental Parapsychology

    OpenAIRE

    Bierman, Dick J.; Spottiswoode, James P.; Aron Bijl

    2016-01-01

    We describe a method of quantifying the effect of Questionable Research Practices (QRPs) on the results of meta-analyses. As an example we simulated a meta-analysis of a controversial telepathy protocol to assess the extent to which these experimental results could be explained by QRPs. Our simulations used the same numbers of studies and trials as the original meta-analysis and the frequencies with which various QRPs were applied in the simulated experiments were based on surveys of experime...

  4. The Etymology of Basic Concepts in the Experimental Analysis of Behavior

    Science.gov (United States)

    Dinsmoor, James A.

    2004-01-01

    The origins of many of the basic concepts used in the experimental analysis of behavior can be traced to Pavlov's (1927/1960) discussion of unconditional and conditional reflexes in the dog, but often with substantial changes in meaning (e.g., stimulus, response, and reinforcement). Other terms were added by Skinner (1938/1991) to describe his…

  5. "Golden Oldies" in a Laboratory Course in the Experimental Analysis of Behavior

    Science.gov (United States)

    Zuriff, G. E.

    2005-01-01

    A common problem in teaching undergraduate courses in the experimental analysis of behavior (EAB) is that the contemporary research literature is largely not comprehensible to most undergraduates. A suggested solution is the use of research articles from the early days of EAB. These are not only easy to understand but provide additional…

  6. The Utility of a Brief Experimental Analysis for Problem Behavior Maintained by Escape from Demands

    Science.gov (United States)

    Schmidt, Jonathan D.; Shanholtzer, Alison; Mezhoudi, Nabil; Scherbak, Bailey; Kahng, SungWoo

    2014-01-01

    Brief experimental analysis (BEA) is a useful tool for quickly evaluating intervention strategies for individuals with academic deficits and minor behavior problems. However, there is a lack of research investigating BEA for intervention strategies with individuals who emit severe problem behavior to avoid academic demands. For the current study,…

  7. Comparing Brief Experimental Analysis and Teacher Judgment for Selecting Early Reading Interventions

    Science.gov (United States)

    Wagner, Dana L.; Coolong-Chaffin, Melissa; Deris, Aaron R.

    2017-01-01

    The purpose of this study was to examine the use of brief experimental analysis (BEA) to identify early reading interventions for students in the primary grades and to compare teachers' judgments about their students' early reading intervention needs to BEA results. In addition, the research was conducted to explore how teachers make decisions…

  8. An experimental set-up for carbon isotopic analysis of atmospheric ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Earth System Science; Volume 122; Issue 3. An experimental set-up for carbon isotopic analysis of atmospheric CO2 and an example of ecosystem response during solar eclipse 2010. Tania Guha Prosenjit Ghosh. Volume 122 Issue 3 June 2013 pp 623-638 ...

  9. Structurally stitched woven preforms: experimental characterisation, geometrical modelling, and FE analysis

    NARCIS (Netherlands)

    Koysin, V.; Kustermans, J.; Lomov, S.V.; Verpoest, I.; Nakai, H.; Kurashiki, T.; Hamada, K.; Momoji, Y.; Zako, M.

    2009-01-01

    In this study, experimental data, geometrical models, and finite element analysis are presented for typical structurally stitched multilayer preform composed of quasi-unidirectional carbon fibre woven fabric. The term ‘structural’ presumes here that the stitching yarn does not only consolidate the

  10. Unsteady experimental and numerical analysis of a two-phase closed thermosyphon at different filling ratios

    NARCIS (Netherlands)

    Jafari, Davoud; Filippeschi, Sauro; Franco, Alessandro; Di Marco, Paolo

    2017-01-01

    This paper deals with the experimental analysis and numerical simulation of a two-phase closed thermosyphon (TPCT) in the aim to predict its transient performances. A concern in the design and operation of the TPCT is evaluating working fluid loading charge to maximize performance while avoiding

  11. The Impact of Probe Variability on Brief Experimental Analysis of Reading Skills

    Science.gov (United States)

    Mercer, Sterett H.; Harpole, Lauren Lestremau; Mitchell, Rachel R.; McLemore, Chandler; Hardy, Christina

    2012-01-01

    The purpose of this study was to examine the impact of probe variability on the ability to replicate results in brief experimental analysis (BEA) of reading. In the first phase of the study, 41 first- and second- grade students completed 16 oral reading fluency probes. Calculations of probe difficulty were used to identify Low and High Variability…

  12. "No Excuses" Charter Schools: A Meta-Analysis of the Experimental Evidence on Student Achievement

    Science.gov (United States)

    Cheng, Albert; Hitt, Collin; Kisida, Brian; Mills, Jonathan N.

    2017-01-01

    Many most well-known charter schools in the United States use a "No Excuses" approach. We conduct the first meta-analysis of the achievement impacts of No Excuses charter schools, focusing on experimental, lottery-based studies. We estimate that No Excuses charter schools increase student math and literacy achievement by 0.25 and 0.17,…

  13. Experimental bifurcation analysis of an impact oscillator - Tuning a non-invasive control scheme

    DEFF Research Database (Denmark)

    Bureau, Emil; Schilder, Frank; Santos, Ilmar

    2013-01-01

    We investigate a non-invasive, locally stabilizing control scheme necessary for an experimental bifurcation analysis. Our test-rig comprises a harmonically forced impact oscillator with hardening spring nonlinearity controlled by electromagnetic actuators, and serves as a prototype for electromag...

  14. Experimental approach to validation of an analytical and numerical thermal analysis of a travelling wave tube

    Science.gov (United States)

    Wiejak, W.; Wymysłowski, A.

    2016-01-01

    Travelling Wave Tube (TWT) is an electronic vacuum microwave device, which is used as a high power microwave amplifier, mainly in telecommunication purposes, e.g. radar systems. TWT's is an alternative solution in comparison to semiconductor devices in case of high power and high frequency applications. Thermal behaviour of TWT is one of the key aspects influencing its reliability and working parameters. The main goal of the research was to perform analytical, experimental and numerical analysis of a temperature distribution of a low band TWT in case of a typical working condition. Because the theoretical analysis seems to be very complex thus it was decided to compare the experimental results with the numerical simulations as well as with the simplified analytical formulas. As a first step of the presented research, the analytical analysis and numerical modelling of the helix TWT was carried out. The objective of the thermal analysis was to assess the temperature distribution in different parts of the helix TWT assembly during the extreme standard and working conditions. As a second stage of the research the numerical results were validated by the experimental measurements, which were carried out using a specially designed TWT test samples and corresponding experimental measurement tools.

  15. Tableau tool for testing satisfiability in LTL: Implementation and experimental analysis

    DEFF Research Database (Denmark)

    Goranko, Valentin; Kyrilov, Angelo; Shkatov, Dmitry

    2010-01-01

    We report on the implementation and experimental analysis of an incremental multi-pass tableau-based procedure `a la Wolper for testing satisfiability in the linear time temporal logic LTL, based on a breadthfirst search strategy. We describe the implementation and discuss the performance...

  16. Brief Experimental Analysis of Written Letter Formation: Single-Case Demonstration

    Science.gov (United States)

    Burns, Matthew K.; Ganuza, Zoila M.; London, Rachel M.

    2009-01-01

    Many students experience difficulty in acquiring basic writing skills and educators need to efficiently address those deficits by implementing an intervention with a high likelihood for success. The current article demonstrates the utility of using a brief experimental analysis (BEA) to identify a letter-formation intervention for a second-grade…

  17. Experimental and theoretical investigations of spectroscopic properties of 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

    Science.gov (United States)

    Muthu, S.; Prasath, M.; Arun Balaji, R.

    2013-04-01

    The Fourier transform infrared (FTIR) and FT-Raman spectra of 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (8C1M6PB) have been recorded in the range of 4000-400 and 4000-100 cm-1, respectively. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The equilibrium geometries, harmonic frequencies, infrared intensities and Raman scattering activities were calculated by Hartree-Fock (HF) and density functional B3LYP method with the 6-31G (d,p) basis set. The vibrational frequencies were calculated in all these methods and were compared with the experimental frequencies which yield good agreement between observed and calculated frequencies. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ, and Δα) are calculated using HF/6-31G (d,p) and B3LYP/6-31G(d,p) methods based on the finite-field approach. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occurs in the molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Conformation analysis was carried for 8C1M6PB by Potential energy surface scan to find all possible conformers with B3LYP method using 6-31G (d,p) basis set. The entropy of the title compound is also performed at HF/6-31G (d,p) and B3LYP/6-31G(d,p) levels of theory. In addition, the thermodynamic properties of the compound were calculated at different temperatures and corresponding relations between the properties and temperature were also studied.

  18. Experimental measurement and numerical analysis on resonant characteristics of piezoelectric disks with partial electrode designs.

    Science.gov (United States)

    Lin, Yu-Chih; Ma, Chien-Ching

    2004-08-01

    Three experimental techniques are used in this study to access the influence of the electrode arrangement on the resonant characteristics of piezoceramic disks. These methods, including the amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI), laser Doppler vibrometer-dynamic signal analyzer (LDV-DSA), and impedance analysis, are based on the measurement of full-field displacement, pointwise displacement, and electric impedance, respectively. In this study, one full electrode design and three nonsymmetrical partial electrode designs of piezoelectric disks are investigated. Because the clear fringe patterns measured by the AF-ESPI method will be shown only at resonant frequencies, both the resonant frequencies and the corresponding vibration mode shapes are successfully obtained at the same time for out-of-plane and in-plane motions. The second experimental method is the impedance analysis, which is used to measure the resonant and antiresonant frequencies. In addition to these experimental methods, LDV-DSA is used to determine the resonant frequencies of the vibration mode with out-of-plane motion. From the experimental results, the dependence of electrode design on the vibration frequencies and mode shapes is addressed. Numerical computations based on the finite element method are presented, and the results are compared with the experimental measurements. The effect of different designs of electrode is more significant in the in-plane modes than that in the out-of-plane modes.

  19. Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.

    Science.gov (United States)

    Uma Maheswari, J; Muthu, S; Sundius, Tom

    2014-04-05

    A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Stereochemical analysis of menthol and menthylamine isomers using calculated and experimental optical rotation data

    Science.gov (United States)

    Reinscheid, F.; Reinscheid, U. M.

    2016-01-01

    The complete series of menthol isomers and their corresponding amino derivatives (base and protonated/HCl forms), were investigated using experimental and theoretical data. Our study focused on the conformational and configurational analysis, and revealed that experimental data should be used in combination with calculated data. Furthermore, even in the case of the highly studied member, menthol, discrepancies were found among previously published literature values. We show that the correct determination of the population mix is a must for the correct prediction of the absolute configuration (AC) of neoisomenthol. The neoiso forms are of special interest since a number of structural inconsistences can be found in the literature. We present a stringent proof of the AC of neoisomenthol based on literature information. To the best of our knowledge, the AC of neoisomenthylamine is for the first time shown using experimental and calculated optical rotation data. A correction of a series of publications containing an important error in the assignment of (+)-menthylamine (correct: (+)-neomenthylamine) is presented. With 26 data pairs (experimental versus calculated) of optical rotation values a regression is performed. The AC of all 12 compounds, even the most difficult neoiso forms, could be predicted correctly using experimental low-temperature NMR data. Furthermore, if only experimental data with an optical rotation outside the range of -10 +10 are used, all 12 compounds would have been correctly assigned without low-temperature NMR data as restraints.

  1. Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo[3,4-d]pyrimidine: a comparative study.

    Science.gov (United States)

    Prabavathi, N; Nilufer, A; Krishnakumar, V; Akilandeswari, L

    2012-10-01

    The FTIR and FT-Raman spectra of 2-aminopyrimidine (2-AP) and 4-aminopyrazolo[3,4-d]pyrimidine (4-APP) has been recorded in the region 4000-400 and 3500-100 cm(-1), respectively. The tautomeric stability, optimized geometry, frequency and intensity of the vibrational bands of 2-AP and 4-APP were obtained by the DFT level using 6-31G(d) and 6-31G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. A detailed interpretation of the infrared and Raman spectra of 2-AP and 4-APP are also reported based on total energy distribution (TED). The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically simulated spectra. The (1)H and (13)C NMR spectra have been simulated using the gauge independent atomic orbital (GIAO) method. The theoretical UV-Vis spectrum of the compound using CIS method and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The first order hyperpolarizability (β(0)) of these novel molecular system and related properties (β, α(0) and Δα) of 2-AP and 4-APP are calculated using DFT/6-31G(d) method on the finite-field approach. The Mulliken charges, the values of electric dipole moment (μ) of the molecule were computed using DFT calculations. The change in electron density (ED) in the σ(∗) antibonding orbitals and stabilization energies E(2) have been calculated by natural bond (NBO) analysis to give clear evidence of stabilization originating in the hyper conjugation of hydrogen-bonded interactions. Copyright © 2012 Elsevier B.V. All rights reserved.

  2. Experimental design and analysis for accelerated degradation tests with Li-ion cells.

    Energy Technology Data Exchange (ETDEWEB)

    Doughty, Daniel Harvey; Thomas, Edward Victor; Jungst, Rudolph George; Roth, Emanuel Peter

    2003-08-01

    This document describes a general protocol (involving both experimental and data analytic aspects) that is designed to be a roadmap for rapidly obtaining a useful assessment of the average lifetime (at some specified use conditions) that might be expected from cells of a particular design. The proposed experimental protocol involves a series of accelerated degradation experiments. Through the acquisition of degradation data over time specified by the experimental protocol, an unambiguous assessment of the effects of accelerating factors (e.g., temperature and state of charge) on various measures of the health of a cell (e.g., power fade and capacity fade) will result. In order to assess cell lifetime, it is necessary to develop a model that accurately predicts degradation over a range of the experimental factors. In general, it is difficult to specify an appropriate model form without some preliminary analysis of the data. Nevertheless, assuming that the aging phenomenon relates to a chemical reaction with simple first-order rate kinetics, a data analysis protocol is also provided to construct a useful model that relates performance degradation to the levels of the accelerating factors. This model can then be used to make an accurate assessment of the average cell lifetime. The proposed experimental and data analysis protocols are illustrated with a case study involving the effects of accelerated aging on the power output from Gen-2 cells. For this case study, inadequacies of the simple first-order kinetics model were observed. However, a more complex model allowing for the effects of two concurrent mechanisms provided an accurate representation of the experimental data.

  3. Experimental investigation and performance analysis of inertia properties measurement for heavy truck cab

    Directory of Open Access Journals (Sweden)

    Tianjun Zhu

    2015-11-01

    Full Text Available An experimental investigation and performance analysis of inertia properties measurement for heavy truck cab is presented. This method is specifically intended for measuring the inertia properties of irregular rigid bodies, and it has the potential to be applied to the measurement of the inertia properties of vehicle bodies, such as the cab, engine, and gearbox. This article, based on CATARC moment of inertia measurement system test rig, develops an accurate measuring method to identify inertia parameters of heavy truck cab. First, corresponding tests are carried out, and the lever principle and moments of inertia parallel theorem are employed to calculate and analyse the test results, which leads to the accurate value of inertia parameters. Second, the performance analysis of the proposed method is verified through the measurement error analysis. As a result, the proposed method shows high accuracy, which provides an experimental basis for accurate inertia parameter measurement of heavy truck cab.

  4. Development of a thermal-hydraulic code for reflood analysis in a PWR experimental loop

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Sabrina P.; Mesquita, Amir Z.; Rezende, Hugo C., E-mail: sabrinapral@gmail.com, E-mail: amir@cdtn.brm, E-mail: hcr@cdtn.br, E-mail: hcr@cdtn.br [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil); Palma, Daniel A.P., E-mail: dapalma@cnen.gov.br [Comissão Nacional de Energia Nuclear (CNEN), Rio de Janeiro, RJ (Brazil)

    2017-07-01

    A process of fundamental importance in the event of Loss of Coolant Accident (LOCA) in Pressurized Water nuclear Reactors (PWR) is the reflood of the core or rewetting of nuclear fuels. The Nuclear Technology Development Center (CDTN) has been developing since the 70’s programs to allow Brazil to become independent in the field of reactor safety analysis. To that end, in the 80’s was designed, assembled and commissioned one Rewetting Test Facility (ITR in Portuguese). This facility aims to investigate the phenomena involved in the thermal hydraulic reflood phase of a Loss of Coolant Accident in a PWR nuclear reactor. This work aim is the analysis of physical and mathematical models governing the rewetting phenomenon, and the development a thermo-hydraulic simulation code of a representative experimental circuit of the PWR reactors core cooling channels. It was possible to elaborate and develop a code called REWET. The results obtained with REWET were compared with the experimental results of the ITR, and with the results of the Hydroflut code, that was the old program previously used. An analysis was made of the evolution of the wall temperature of the test section as well as the evolution of the front for two typical tests using the two codes calculation, and experimental results. The result simulated by REWET code for the rewetting time also came closer to the experimental results more than those calculated by Hydroflut code. (author)

  5. Linear quadratic Gaussian control for adaptive optics and multiconjugate adaptive optics: experimental and numerical analysis.

    Science.gov (United States)

    Petit, Cyril; Conan, Jean-Marc; Kulcsár, Caroline; Raynaud, Henri-François

    2009-06-01

    We present a comprehensive analysis of the linear quadratic Gaussian control approach applied to adaptive optics (AO) and multiconjugated AO (MCAO) based on numerical and experimental validations. The structure of the control law is presented and its main properties discussed. We then propose an extended experimental validation of this control law in AO and a simplified MCAO configuration. Performance is compared with end-to-end numerical simulations. Sensitivity of the performance regarding tuning parameters is tested. Finally, extension to full MCAO and laser tomographic AO (LTAO) through numerical simulation is presented and analyzed.

  6. Updating Finite Element Model of a Wind Turbine Blade Section Using Experimental Modal Analysis Results

    DEFF Research Database (Denmark)

    Luczak, Marcin; Manzato, Simone; Peeters, Bart

    2014-01-01

    is to validate finite element model of the modified wind turbine blade section mounted in the flexible support structure accordingly to the experimental results. Bend-twist coupling was implemented by adding angled unidirectional layers on the suction and pressure side of the blade. Dynamic test and simulations...... were performed on a section of a full scale wind turbine blade provided by Vestas Wind Systems A/S. The numerical results are compared to the experimental measurements and the discrepancies are assessed by natural frequency difference and modal assurance criterion. Based on sensitivity analysis, set...

  7. Theoretical analysis and experimental verification of parabolic trough solar collector with hot water generation system

    Directory of Open Access Journals (Sweden)

    Valan-Arasu Amirtham

    2007-01-01

    Full Text Available The modeling of a parabolic trough collector with hot water generation system with a well-mixed type storage tank using a computer simulation program is presented in this paper. This is followed by an experimental verification of the model and an analysis of the experimental results. The maximum difference between the predicted and the actual storage tank water temperature values is found as 9.59% only. This variation is due to the difference between the actual weather during the test period compared to hourly values and the convection losses from the collector receiver, which were not constant as accounted by the computer simulation program. .

  8. Removal of Cr(III ions from salt solution by nanofiltration: experimental and modelling analysis

    Directory of Open Access Journals (Sweden)

    Kowalik-Klimczak Anna

    2016-09-01

    Full Text Available The aim of this study was experimental and modelling analysis of the nanofiltration process used for the removal of chromium(III ions from salt solution characterized by low pH. The experimental results were interpreted with Donnan and Steric Partitioning Pore (DSP model based on the extended Nernst-Planck equation. In this model, one of the main parameters, describing retention of ions by the membrane, is pore dielectric constant. In this work, it was identified for various process pressures and feed compositions. The obtained results showed the satisfactory agreement between the experimental and modelling data. It means that the DSP model may be helpful for the monitoring of nanofiltration process applied for treatment of chromium tannery wastewater.

  9. Laser-assisted bending of Titanium Grade-2 sheets: Experimental analysis and numerical simulation

    Science.gov (United States)

    Gisario, Annamaria; Mehrpouya, Mehrshad; Venettacci, Simone; Barletta, Massimiliano

    2017-05-01

    External force laser-assisted bending of Titanium Grade-2 flat sheets to achieve sharp bending angles (>140°) with small fillet radii is herein investigated. In particular, the influence of the operational parameters, laser power, scan speed, number of passes, on bending angles and fillet radii of the metal substrates is analysed. The experimental results show that shaping of the substrates can be performed with great reliability, being springback largely minimised in broad operational ranges. Exploratory Data Analysis (EDA) allows the design of first approximation technological models and, in turn, the development of 3d processing maps. Based on the experimental findings, numerical modelling of the bending process by the Finite Element Method (FEM) through ABAQUS/Explicit software is also developed. The numerical model is found to match with great accuracy the experimental results, being it also extremely flexible and responsive to the change of the operational parameters.

  10. Spectroscopic Parameters of Lumbar Intervertebral Disc Material

    Science.gov (United States)

    Terbetas, G.; Kozlovskaja, A.; Varanius, D.; Graziene, V.; Vaitkus, J.; Vaitkuviene, A.

    2009-06-01

    There are numerous methods of investigating intervertebral disc. Visualization methods are widely used in clinical practice. Histological, imunohistochemical and biochemical methods are more used in scientific research. We propose that a new spectroscopic investigation would be useful in determining intervertebral disc material, especially when no histological specimens are available. Purpose: to determine spectroscopic parameters of intervertebral disc material; to determine emission spectra common for all intervertebral discs; to create a background for further spectroscopic investigation where no histological specimen will be available. Material and Methods: 20 patients, 68 frozen sections of 20 μm thickness from operatively removed intervertebral disc hernia were excited by Nd:YAG microlaser STA-01-TH third harmonic 355 nm light throw 0, 1 mm fiber. Spectrophotometer OceanOptics USB2000 was used for spectra collection. Mathematical analysis of spectra was performed by ORIGIN multiple Gaussian peaks analysis. Results: In each specimen of disc hernia were found distinct maximal spectral peaks of 4 types supporting the histological evaluation of mixture content of the hernia. Fluorescence in the spectral regions 370-700 nm was detected in the disc hernias. The main spectral component was at 494 nm and the contribution of the components with the peak wavelength values at 388 nm, 412 nm and 435±5 nm were varying in the different groups of samples. In comparison to average spectrum of all cases, there are 4 groups of different spectral signatures in the region 400-500 nm in the patient groups, supporting a clinical data on different clinical features of the patients. Discussion and Conclusion: besides the classical open discectomy, new minimally invasive techniques of treating intervertebral disc emerge (PLDD). Intervertebral disc in these techniques is assessed by needle, no histological specimen is taken. Spectroscopic investigation via fiber optics through the

  11. Synthesis, spectroscopic characterization and DFT calculations of novel Schiff base containing thiophene ring

    Science.gov (United States)

    Ermiş, Emel

    2018-03-01

    In this study, a new Schiff base derivative, 2-[(2-hydroxy-5-thiophen-2-yl-benzylidene)-amino]-6-methyl-benzoic acid (5), which has a thiophene ring and N, O donor groups, was successfully prepared by the condensation reaction of 2-hydroxy-5-(thiophen-2-yl)benzaldehyde (3) and 2-amino-6-methylbenzoic acid (4). The characterization of a Schiff base derivative (5) was performed by experimentally the UV-Vis., FTIR, 1H and 13C NMR spectroscopic methods and elemental analysis. Density Functional Theory (DFT/B3LYP/6-311+G(d, p)) calculations were used to examine the optimized molecular geometry, vibrational frequencies, 1H and 13C NMR chemical shifts, UV-Vis. spectroscopic parameters, HOMO-LUMO energies and molecular electrostatic potential (MEP) map of the compound (5) and the theoretical results were compared to the experimental data. In addition, the energetic behaviors such as the sum of electronic and thermal free energy (SETFE), atomic charges, dipole moment of the compound (5) in solvent media were investigated using the B3LYP method with the 6-311+G(d, p) basis set. The obtained experimental and theoretical results were found to be compatible with each other and they were supported the proposed molecular structure for the synthesized Schiff base derivative (5).

  12. The emergence of modern statistics in agricultural science: analysis of variance, experimental design and the reshaping of research at Rothamsted Experimental Station, 1919-1933.

    Science.gov (United States)

    Parolini, Giuditta

    2015-01-01

    During the twentieth century statistical methods have transformed research in the experimental and social sciences. Qualitative evidence has largely been replaced by quantitative results and the tools of statistical inference have helped foster a new ideal of objectivity in scientific knowledge. The paper will investigate this transformation by considering the genesis of analysis of variance and experimental design, statistical methods nowadays taught in every elementary course of statistics for the experimental and social sciences. These methods were developed by the mathematician and geneticist R. A. Fisher during the 1920s, while he was working at Rothamsted Experimental Station, where agricultural research was in turn reshaped by Fisher's methods. Analysis of variance and experimental design required new practices and instruments in field and laboratory research, and imposed a redistribution of expertise among statisticians, experimental scientists and the farm staff. On the other hand the use of statistical methods in agricultural science called for a systematization of information management and made computing an activity integral to the experimental research done at Rothamsted, permanently integrating the statisticians' tools and expertise into the station research programme. Fisher's statistical methods did not remain confined within agricultural research and by the end of the 1950s they had come to stay in psychology, sociology, education, chemistry, medicine, engineering, economics, quality control, just to mention a few of the disciplines which adopted them.

  13. Analytical and experimental analysis of solute transport in heterogeneous porous media.

    Science.gov (United States)

    Wu, Lei; Gao, Bin; Tian, Yuan; Muñoz-Carpena, Rafael

    2014-01-01

    Knowledge of solute transport in heterogeneous porous media is crucial to monitor contaminant fate and transport in soil and groundwater systems. In this study, we present new findings from experimental and mathematical analysis to improve current understanding of solute transport in structured heterogeneous porous media. Three saturated columns packed with different sand combinations were used to examine the breakthrough behavior of bromide, a conservative tracer. Experimental results showed that bromide had different breakthrough responses in the three types of sand combinations, indicating that heterogeneity in hydraulic conductivity has a significant effect on the solute transport in structured heterogeneous porous media. Simulations from analytical solutions of a two-domain solute transport model matched experimental breakthrough data well for all the experimental conditions tested. Experimental and model results show that under saturated flow conditions, advection dominates solute transport in both fast-flow and slow-flow domains. The sand with larger hydraulic conductivity provided a preferential flow path for solute transport (fast-flow domain) that dominates the mass transfer in the heterogeneous porous media. Importantly, the transport in the slow-flow domain and mass exchange between the domains also contribute to the flow and solute transport processes and thus must be considered when investigating contaminant transport in heterogeneous porous media.

  14. Wound ballistics of the pig mandibular angle: a preliminary finite element analysis and experimental study.

    Science.gov (United States)

    Chen, Yubin; Miao, Yingyun; Xu, Chuan; Zhang, Gang; Lei, Tao; Tan, Yinghui

    2010-04-19

    To study wound ballistics of the mandibular angle, a combined hexahedral-tetrahedral finite element (FE) model of the pig mandible was developed to simulate ballistic impact. An experimental study was carried out by measuring impact load parameters from 14 fresh pig mandibles that were shot at the mandibular angle by a standard 7.62 mm M43 bullet. FE analysis was executed through the LS-DYNA code under impact loads similar to those obtained from the experimental study. The resulting residual velocity, the transferred energy from the bullet to the mandible, and the surface area of the entrance wound had no statistical differences between the FE simulation and the experimental study. However, the mean surface area of the exit wounds in the experimental study was significantly larger than that in the simulation. According to the FE analysis, the stress concentrated zones were mainly located at the region of impact, condylar neck, coronoid process and mandibular body. The simulation results also indicated that trabecular bone had less stress concentration and a lower speed of stress propagation compared with cortical bone. The FE model is appropriate and conforms to the basic principles of wound ballistics. This modeling system will be helpful for further investigations of the biomechanical mechanisms of wound ballistics. Copyright 2009 Elsevier Ltd. All rights reserved.

  15. Experimental and theoretical analysis of a hybrid solar thermoelectric generator with forced convection cooling

    Science.gov (United States)

    Sundarraj, Pradeepkumar; Taylor, Robert A.; Banerjee, Debosmita; Maity, Dipak; Sinha Roy, Susanta

    2017-01-01

    Hybrid solar thermoelectric generators (HSTEGs) have garnered significant research attention recently due to their potential ability to cogenerate heat and electricity. In this paper, theoretical and experimental investigations of the electrical and thermal performance of a HSTEG system are reported. In order to validate the theoretical model, a laboratory scale HSTEG system (based on forced convection cooling) is developed. The HSTEG consists of six thermoelectric generator modules, an electrical heater, and a stainless steel cooling block. Our experimental analysis shows that the HSTEG is capable of producing a maximum electrical power output of 4.7 W, an electrical efficiency of 1.2% and thermal efficiency of 61% for an average temperature difference of 92 °C across the TEG modules with a heater power input of 382 W. These experimental results of the HSTEG system are found to be in good agreement with the theoretical prediction. This experimental/theoretical analysis can also serve as a guide for evaluating the performance of the HSTEG system with forced convection cooling.

  16. Improvement or selection? A longitudinal analysis of students' views about experimental physics in their lab courses

    Science.gov (United States)

    Wilcox, Bethany R.; Lewandowski, H. J.

    2017-12-01

    Laboratory courses represent a unique and potentially important component of the undergraduate physics curriculum, which can be designed to allow students to authentically engage with the process of experimental physics. Among other possible benefits, participation in these courses throughout the undergraduate physics curriculum presents an opportunity to develop students' understanding of the nature and importance of experimental physics within the discipline as a whole. Here, we present and compare both a longitudinal and pseudolongitudinal analysis of students' responses to a research-based assessment targeting students' views about experimental physics—the Colorado Learning Attitudes about Science Survey for Experimental Physics (E-CLASS)—across multiple, required lab courses at a single institution. We find that, while pseudolongitudinal averages showed increases in students' E-CLASS scores in each consecutive course, analysis of longitudinal data indicates that this increase was not driven by a cumulative impact of laboratory instruction. Rather, the increase was driven by a selection effect in which students who persisted into higher-level lab courses already had more expertlike beliefs, attitudes, and expectations than their peers when they started the lower-level courses.

  17. Identifying controlling variables for math computation fluency through experimental analysis: the interaction of stimulus control and reinforcing consequences.

    Science.gov (United States)

    Hofstadter-Duke, Kristi L; Daly, Edward J

    2015-03-01

    This study investigated a method for conducting experimental analyses of academic responding. In the experimental analyses, academic responding (math computation), rather than problem behavior, was reinforced across conditions. Two separate experimental analyses (one with fluent math computation problems and one with non-fluent math computation problems) were conducted with three elementary school children using identical contingencies while math computation rate was measured. Results indicate that the experimental analysis with non-fluent problems produced undifferentiated responding across participants; however, differentiated responding was achieved for all participants in the experimental analysis with fluent problems. A subsequent comparison of the single-most effective condition from the experimental analyses replicated the findings with novel computation problems. Results are discussed in terms of the critical role of stimulus control in identifying controlling consequences for academic deficits, and recommendations for future research refining and extending experimental analysis to academic responding are made. © The Author(s) 2014.

  18. Temperature Regulation of Photovoltaic Module Using Phase Change Material: A Numerical Analysis and Experimental Investigation

    Directory of Open Access Journals (Sweden)

    Hasan Mahamudul

    2016-01-01

    Full Text Available This work represents an effective design of a temperature regulated PV module by integrating phase change materials for Malaysian weather condition. Through the numerical analysis and experimental investigation it has been shown that if a PCM layer of width 0.02 m of RT 35 is used as a cooling arrangement with a PV module, the surface temperature of the module is reduced by 10°C, which remains constant for a period of 4–6 hours. This reduction of temperature implies the increase in conversion efficiency of the module. Experiment as well as investigation has been carried out considering typical Malaysian weather. Obtained result has been validated by using experimental prototype and comparative analysis.

  19. Cooperative Experimental System Development - cooperative techniques beyound initial design and analysis

    DEFF Research Database (Denmark)

    Grønbæk, Kaj; Kyng, Morten; Mogensen, Preben Holst

    1995-01-01

    , however, not limited to this development context, it may be applied for in-house or contract development as well. In system development, particularly in cooperative and experimental system development, we argue that it is necessary to analytically separate the abstract concerns, e.g. analysis, design......This chapter represents a step towards the establishment of a new system development approach, called Cooperative Experimental System Development (CESD). CESD seeks to overcome a number of limitations in existing approaches: specification oriented methods usually assume that system design can...... be based solely on observation and detached reflection; prototyping methods often have a narrow focus on the technical construction of various kinds of prototypes; Participatory Design techniques—including the Scandinavian Cooperative Design (CD) approaches—seldom go beyond the early analysis/design...

  20. 2000 CKM-triangle analysis a critical review with updated experimental inputs and theoretical parameters

    Energy Technology Data Exchange (ETDEWEB)

    Roudeau, P.; Stocchi, A. [Laboratoire de l' Accelerateur Lineaire, 91 - Orsay (France); Ciuchini, M.; Lubicz, V. [Rome Univ., INFN (Italy); D' Agostini, G.; Franco, E.; Martinelli, G. [Rome Univ. La Sapienza and Sezione INFN, (Italy); Parodi, F. [Universita di Genova and INFN, Dipt. di Fisica (Italy)

    2000-12-01

    Within the Standard Model, a review of the current determination of the sides and angles of the CKM unitarity triangle is presented, using experimental constraints from the measurements of |{epsilon}{sub K}|, |V{sub ub}/V{sub cb}|, {delta}m{sub d} and from the limit on {delta}m{sub s}, available in September 2000. Results from the experimental search for B{sup 0}{sub s}-B-bar{sup 0}{sub s} oscillations are introduced in the present analysis using the likelihood. Special attention is devoted to the determination of the theoretical uncertainties. The purpose of the analysis is to infer regions where the parameters of interest lie with given probabilities. The BaBar '95% C.L. scanning' method is also commented. (authors)