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Sample records for hybrid ft ms

  1. Developments in FT-ICR MS instrumentation, ionization techniques, and data interpretation methods for petroleomics.

    Science.gov (United States)

    Cho, Yunju; Ahmed, Arif; Islam, Annana; Kim, Sunghwan

    2015-01-01

    Because of the increasing importance of heavy and unconventional crude oil as an energy source, there is a growing need for petroleomics: the pursuit of more complete and detailed knowledge of the chemical compositions of crude oil. Crude oil has an extremely complex nature; hence, techniques with ultra-high resolving capabilities, such as Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), are necessary. FT-ICR MS has been successfully applied to the study of heavy and unconventional crude oils such as bitumen and shale oil. However, the analysis of crude oil with FT-ICR MS is not trivial, and it has pushed analysis to the limits of instrumental and methodological capabilities. For example, high-resolution mass spectra of crude oils may contain over 100,000 peaks that require interpretation. To visualize large data sets more effectively, data processing methods such as Kendrick mass defect analysis and statistical analyses have been developed. The successful application of FT-ICR MS to the study of crude oil has been critically dependent on key developments in FT-ICR MS instrumentation and data processing methods. This review offers an introduction to the basic principles, FT-ICR MS instrumentation development, ionization techniques, and data interpretation methods for petroleomics and is intended for readers having no prior experience in this field of study. © 2014 Wiley Periodicals, Inc.

  2. Multi-Segment Direct Inject nano-ESI-LTQ-FT-ICR-MS/MS For Protein Identification

    Directory of Open Access Journals (Sweden)

    Neal Rachel E

    2011-07-01

    Full Text Available Abstract Reversed phase high performance liquid chromatography (HPLC interfaced to electrospray tandem mass spectrometry (MS/MS is commonly used for the identification of peptides from proteolytically cleaved proteins embedded in a polyacrylamide gel matrix as well as for metabolomics screening. HPLC separations are time consuming (30-60 min average, costly (columns and mobile phase reagents, and carry the risk of column carry over between samples. The use of a chip-based nano-ESI platform (Advion NanoMate based on replaceable nano-tips for sample introduction eliminates sample cross-contamination, provides unchanging sample matrix, and enhances spray stability with attendant increases in reproducibility. Recent papers have established direct infusion nano-ESI-MS/MS utilizing the NanoMate for protein identification of gel spots based on full range MS scans with data dependent MS/MS. In a full range scan, discontinuous ion suppression due to sample matrix can impair identification of putative mass features of interest in both the proteomic and metabolomic workflows. In the current study, an extension of an established direct inject nano-ESI-MS/MS method is described that utilizes the mass filtering capability of an ion-trap for ion packet separation into four narrow mass ranges (50 amu overlap with segment specific dynamic data dependent peak inclusion for MS/MS fragmentation (total acquisition time of 3 minutes. Comparison of this method with a more traditional nanoLC-MS/MS based protocol utilizing solvent/sample stream splitting to achieve nanoflow demonstrated comparable results for protein identification from polyacrylamide gel matrices. The advantages of this method include full automation, lack of cross-contamination, low cost, and high throughput.

  3. Metabolomic screening using ESI-FT MS identifies potential radiation-responsive molecules in mouse urine

    International Nuclear Information System (INIS)

    Iizuka, Daisuke; Yoshioka, Susumu; Kawai, Hidehiko; Izumi, Shunsuke; Suzuki, Fumio; Kamiya, Kenji

    2017-01-01

    The demand for establishment of high-throughput biodosimetric methods is increasing. Our aim in this study was to identify low-molecular-weight urinary radiation-responsive molecules using electrospray ionization Fourier transform mass spectrometry (ESI-FT MS), and our final goal was to develop a sensitive biodosimetry technique that can be applied in the early triage of a radiation emergency medical system. We identified nine metabolites by statistical comparison of mouse urine before and 8 h after irradiation. Time-course analysis showed that, of these metabolites, thymidine and either thymine or imidazoleacetic acid were significantly increased dose-dependently 8 h after radiation exposure; these molecules have already been reported as potential radiation biomarkers. Phenyl glucuronide was significantly decreased 8 h after radiation exposure, irrespective of the dose. Histamine and 1-methylhistamine were newly identified by MS/MS and showed significant, dose-dependent increases 72 h after irradiation. Quantification of 1-methylhistamine by enzyme-linked immunosorbent assay (ELISA) analysis also showed a significant increase 72 h after 4 Gy irradiation. These results suggest that urinary metabolomics screening using ESI-FT MS can be a powerful tool for identifying promising radiation-responsive molecules, and that urinary 1-methylhistamine is a potential radiation-responsive molecule for acute, high-dose exposure.

  4. 2D FT-ICR MS of Calmodulin: A Top-Down and Bottom-Up Approach.

    Science.gov (United States)

    Floris, Federico; van Agthoven, Maria; Chiron, Lionel; Soulby, Andrew J; Wootton, Christopher A; Lam, Yuko P Y; Barrow, Mark P; Delsuc, Marc-André; O'Connor, Peter B

    2016-09-01

    Two-dimensional Fourier transform ion cyclotron resonance mass spectrometry (2D FT-ICR MS) allows data-independent fragmentation of all ions in a sample and correlation of fragment ions to their precursors through the modulation of precursor ion cyclotron radii prior to fragmentation. Previous results show that implementation of 2D FT-ICR MS with infrared multi-photon dissociation (IRMPD) and electron capture dissociation (ECD) has turned this method into a useful analytical tool. In this work, IRMPD tandem mass spectrometry of calmodulin (CaM) has been performed both in one-dimensional and two-dimensional FT-ICR MS using a top-down and bottom-up approach. 2D IRMPD FT-ICR MS is used to achieve extensive inter-residue bond cleavage and assignment for CaM, using its unique features for fragment identification in a less time- and sample-consuming experiment than doing the same thing using sequential MS/MS experiments. Graphical Abstract ᅟ.

  5. FT-ICR MS analysis of blended pine-microalgae feedstock HTL biocrudes

    Energy Technology Data Exchange (ETDEWEB)

    Jarvis, Jacqueline M.; Billing, Justin M.; Corilo, Yuri E.; Schmidt, Andrew J.; Hallen, Richard T.; Schaub, Tanner M.

    2018-03-01

    Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) is utilized for direct comparison of the chemical composition of biocrudes generated from the hydrothermal liquefaction of 100% pine, 100% algae, 75:25 pine:algae, and 50:50 pine:algae feedstocks. This analysis reveals that the of the 72:25 and 50:50 pine:algal HTL biocrudes is essentially a composite of the two parent feeds (i.e., pine and algae) with a lower relative abundance of Ox species and a higher relative abundance of nitrogen-containing species than the pine HTL biocrude. Alternatively, the biocrude blends have a lower relative abundance of nitrogen-containing species where N>2 than the algal HTL biocrude. The 75:25 pine:algal HTL biocrude has more elemental formulae in common with the pine HTL biocrude than the 50:50 blend; however, both blends have more elemental formulae in common with the algal HTL biocrude. Interestingly, >20% of the elemental formulae assigned to monoisotopic peaks within the 75:25 and 50:50 biocrude blends are species not present in either the pine or algal HTL biocrudes. The highest relative abundance of these new species belong to the N2O4-6 classes, which correspond to heteroatom classes with a moderate number of nitrogen atoms and higher number of oxygen atoms per molecules than the species within the pure algal HTL biocrude. Compositionally, the novel species have the same structural motif but are of higher DBE and carbon numbers than the species within the algal HTL biocrude. These original species are most likely generated from reactions between molecules from both feeds, which results in compounds wotj higher oxygen content than typically seen in the algal HTL biocrude but also higher nitrogen contents than observed in the pine HTL biocrude.

  6. Kinetics and evolved gas analysis for pyrolysis of food processing wastes using TGA/MS/FT-IR.

    Science.gov (United States)

    Özsin, Gamzenur; Pütün, Ayşe Eren

    2017-06-01

    The objective of this study was to identify the pyrolysis of different bio-waste produced by food processing industry in a comprehensible manner. For this purpose, pyrolysis behaviors of chestnut shells (CNS), cherry stones (CS) and grape seeds (GS) were investigated by thermogravimetric analysis (TGA) combined with a Fourier-transform infrared (FT-IR) spectrometer and a mass spectrometer (MS). In order to make available theoretical groundwork for biomass pyrolysis, activation energies were calculated with the help of four different model-free kinetic methods. The results are attributed to the complex reaction schemes which imply parallel, competitive and complex reactions during pyrolysis. During pyrolysis, the evolution of volatiles was also characterized by FT-IR and MS. The main evolved gases were determined as H 2 O, CO 2 and hydrocarbons such as CH 4 and temperature dependent profiles of the species were obtained. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Dissolved organic carbon (DOC) in soil extracts investigated by FT-ICR-MS

    Science.gov (United States)

    Hofmann, D.; Steffen, D.; Jablonowski, N. D.; Burauel, P.

    2012-04-01

    Soil drying and rewetting usually increases the release of xenobiotics like pesticides present in agricultural soils. Besides the effect on the release of two aged 14C-labeled pesticide residues we focus on the characterisation of simultaneously remobilized dissolved organic carbon (DOC) to gain new insights into structure and stability aspects of soil organic carbon fractions. The test soil (gleyic cambisol; Corg 1.2%, pH 7.2) was obtained from the upper soil layer of two individual outdoor lysimeter studies containing either environmentally long-term aged 14C residues of the herbicide ethidimuron (0-10 cm depth; time of aging: 9 years) or methabenzthiazuron (0-30 cm depth; time of aging: 17 years). Soil samples (10 g dry soil equivalents) were (A=dry/wet) previously dried (45°C) or (B=wet/wet) directly mixed with pure water (1+2, w:w), shaken (150 rpm, 1 h), and centrifuged (2000 g). This extraction procedure was repeated several individual times, for both setups. The first three individual extractions, respectively were used for further investigations. Salt was removed from samples prior analysis because of a possible quench effect in the electrospray (ESI) source by solid phase extraction (SPE) with Chromabond C18 Hydra-cartridges (Macherey-Nagel) and methanol as backextraction solvent. The so preconcentrated and desalted samples were introduced by flow injection analysis (FIA) in a fourier transform ion cyclotron resonance mass spectrometer (FT-ICR-MS), equipped with an ESI source and a 7 T supra-conducting magnet (LTQ-FT Ultra, ThermoFisher Scientific). This technique is the key technique for complex natural systems attributed by their outstanding mass resolution (used 400.000 at m/z 400 Da) and mass accuracy (≤ 1ppm) by simultaneously providing molecular level details of thousands of compounds and was successful applied for the investigations of natural organic matter (NOM) different sources like marine and surface water, soil, sediment, bog and crude oil

  8. Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II).

    Science.gov (United States)

    Jankowski, Wojciech; Kurek, Joanna; Barczyński, Piotr; Hoffmann, Marcin

    2017-04-01

    Colchicine is a tropolone alkaloid from Colchicinum autumnale. It shows antifibrotic, antimitotic, and anti-inflammatory activities, and is used to treat gout and Mediterranean fever. In this work, complexes of colchicine with zinc(II) nitrate were synthesized and investigated using DFT, 1 H and 13 C NMR, FT IR, and ESI MS. The counterpoise-corrected and uncorrected interaction energies of these complexes were calculated. We also calculated their 1 H, 13 C NMR, and IR spectra and compared them with the corresponding experimentally obtained data. According to the ESI MS mass spectra, colchicine forms stable complexes with zinc(II) nitrate that have various stoichiometries: 2:1, 1:1:1, and 2:1:1 with respect to colchichine, Zn(II), and nitrate ion. All of the complexes were investigated using the quantum theory of atoms in molecules (QTAIM). The calculated and the measured spectra showed differences before and after the complexation process. Calculated electron densities and bond critical points indicated the presence of bonds between the ligands and the central cation in the investigated complexes that satisfied the quantum theory of atoms in molecules. Graphical Abstract DFT, NMR, FT IR, ESI MS, QTAIM and puckering studies of complexes of colchicine with Zn(II).

  9. THE SULFONATION STUDY OF REACTION MECHANISM ON PAPAVERINE ALKALOID BY GC-MS AND FT-IR

    Directory of Open Access Journals (Sweden)

    I Made Sudarma

    2010-06-01

    Full Text Available The aim of this research was to prove theoretical mechanism reaction on the sulfonation of papaverine alkaloid and the result could be used as a reference on the transformation of these alkaloid to the other derivatives. Theoriticaly sulfonation of papaverine (1 by HO-SO2Cl could produced papaverine sulfonyl chloride (1a. The formation of this product was analyzed by analytical thin layer chromatography GC-MS, and FT-IR. These analysis showed the formation of product (1a more favorable than the other. Tlc showed product (1a less polar than papaverine, and supported by GC-MS and infrared which showed molecular ion at m/z 412 due to the presence of -SO2Cl and vibration at 1153,4 dan 1265,2 Cm-1 due to absorption of sulfonyl group.   Keywords: reaction mechanism, sulfonation, papaverine alkaloid.

  10. Distributed computing strategies for processing of FT-ICR MS imaging datasets for continuous mode data visualization

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Donald F.; Schulz, Carl; Konijnenburg, Marco; Kilic, Mehmet; Heeren, Ronald M.

    2015-03-01

    High-resolution Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry imaging enables the spatial mapping and identification of biomolecules from complex surfaces. The need for long time-domain transients, and thus large raw file sizes, results in a large amount of raw data (“big data”) that must be processed efficiently and rapidly. This can be compounded by largearea imaging and/or high spatial resolution imaging. For FT-ICR, data processing and data reduction must not compromise the high mass resolution afforded by the mass spectrometer. The continuous mode “Mosaic Datacube” approach allows high mass resolution visualization (0.001 Da) of mass spectrometry imaging data, but requires additional processing as compared to featurebased processing. We describe the use of distributed computing for processing of FT-ICR MS imaging datasets with generation of continuous mode Mosaic Datacubes for high mass resolution visualization. An eight-fold improvement in processing time is demonstrated using a Dutch nationally available cloud service.

  11. Top-down approach for the direct characterization of low molecular weight heparins using LC-FT-MS.

    Science.gov (United States)

    Li, Lingyun; Zhang, Fuming; Zaia, Joseph; Linhardt, Robert J

    2012-10-16

    Low molecular heparins (LMWHs) are structurally complex, heterogeneous, polydisperse, and highly negatively charged mixtures of polysaccharides. The direct characterization of LMWH is a major challenge for currently available analytical technologies. Electrospray ionization (ESI) liquid chromatography-mass spectrometry (LC-MS) is a powerful tool for the characterization complex biological samples in the fields of proteomics, metabolomics, and glycomics. LC-MS has been applied to the analysis of heparin oligosaccharides, separated by size exclusion, reversed phase ion-pairing chromatography, and chip-based amide hydrophilic interaction chromatography (HILIC). However, there have been limited applications of ESI-LC-MS for the direct characterization of intact LMWHs (top-down analysis) due to their structural complexity, low ionization efficiency, and sulfate loss. Here we present a simple and reliable HILIC-Fourier transform (FT)-ESI-MS platform to characterize and compare two currently marketed LMWH products using the top-down approach requiring no special sample preparation steps. This HILIC system relies on cross-linked diol rather than amide chemistry, affording highly resolved chromatographic separations using a relatively high percentage of acetonitrile in the mobile phase, resulting in stable and high efficiency ionization. Bioinformatics software (GlycReSoft 1.0) was used to automatically assign structures within 5-ppm mass accuracy.

  12. Usage of FT-ICR-MS Metabolomics for characterizing the chemical signatures of barrel-aged whisky

    Science.gov (United States)

    Roullier-Gall, Chloé; Signoret, Julie; Hemmler, Daniel; Witting, Michael A.; Kanawati, Basem; Schäfer, Bernhard; Gougeon, Régis D.; Schmitt-Kopplin, Philippe

    2018-02-01

    Whisky can be described as a complex matrix integrating the chemical history from the fermented cereals, the wooden barrels, the specific distillery processes, ageing and environmental factors. In this study, using Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) and liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS), we analysed 150 whisky samples from 49 different distilleries, 7 countries, and ranging from 1 day new make spirit to 43 years of maturation with different types of barrel. Chemometrics revealed the unexpected impact of the wood history on the distillatés composition during barrel ageing, regardless of the whisky origin. Flavonols, oligolignols and fatty acids are examples of important chemical signatures for Bourbon casks, whereas a high number of polyphenol glycosides, including for instance quercetin-glucuronide or myricetin-glucoside as potential candidates, and carbohydrates would discriminate Sherry casks. However, the comparison of barrel aged rums and whiskies revealed specific signatures, highlighting the importance of the initial composition of the distillate and the distillery processes.

  13. Forensic Drug Identification, Confirmation, and Quantification Using Fully Integrated Gas Chromatography with Fourier Transform Infrared and Mass Spectrometric Detection (GC-FT-IR-MS).

    Science.gov (United States)

    Lanzarotta, Adam; Lorenz, Lisa; Voelker, Sarah; Falconer, Travis M; Batson, JaCinta S

    2018-05-01

    This manuscript is a continuation of a recent study that described the use of fully integrated gas chromatography with direct deposition Fourier transform infrared detection and mass spectrometric detection (GC-FT-IR-MS) to identify and confirm the presence of sibutramine and AB-FUBINACA. The purpose of the current study was to employ the GC-FT-IR portion of the same instrument to quantify these compounds, thereby demonstrating the ability to identify, confirm, and quantify drug substances using a single GC-FT-IR-MS unit. The performance of the instrument was evaluated by comparing quantitative analytical figures of merit to those measured using an established, widely employed method for quantifying drug substances, high performance liquid chromatography with ultraviolet detection (HPLC-UV). The results demonstrated that GC-FT-IR was outperformed by HPLC-UV with regard to sensitivity, precision, and linear dynamic range (LDR). However, sibutramine and AB-FUBINACA concentrations measured using GC-FT-IR were not significantly different at the 95% confidence interval compared to those measured using HPLC-UV, which demonstrates promise for using GC-FT-IR as a semi-quantitative tool at the very least. The most significant advantage of GC-FT-IR compared to HPLC-UV is selectivity; a higher level of confidence regarding the identity of the analyte being quantified is achieved using GC-FT-IR. Additional advantages of using a single GC-FT-IR-MS instrument for identification, confirmation, and quantification are efficiency, increased sample throughput, decreased consumption of laboratory resources (solvents, chemicals, consumables, etc.), and thus cost.

  14. Automatic and rapid identification of glycopeptides by nano-UPLC-LTQ-FT-MS and proteomic search engine.

    Science.gov (United States)

    Giménez, Estela; Gay, Marina; Vilaseca, Marta

    2017-01-30

    Here we demonstrate the potential of nano-UPLC-LTQ-FT-MS and the Byonic™ proteomic search engine for the separation, detection, and identification of N- and O-glycopeptide glycoforms in standard glycoproteins. The use of a BEH C18 nanoACQUITY column allowed the separation of the glycopeptides present in the glycoprotein digest and a baseline-resolution of the glycoforms of the same glycopeptide on the basis of the number of sialic acids. Moreover, we evaluated several acquisition strategies in order to improve the detection and characterization of glycopeptide glycoforms with the maximum number of identification percentages. The proposed strategy is simple to set up with the technology platforms commonly used in proteomic labs. The method allows the straightforward and rapid obtention of a general glycosylated map of a given protein, including glycosites and their corresponding glycosylated structures. The MS strategy selected in this work, based on a gas phase fractionation approach, led to 136 unique peptides from four standard proteins, which represented 78% of the total number of peptides identified. Moreover, the method does not require an extra glycopeptide enrichment step, thus preventing the bias that this step could cause towards certain glycopeptide species. Data are available via ProteomeXchange with identifier PXD003578. We propose a simple and high-throughput glycoproteomics-based methodology that allows the separation of glycopeptide glycoforms on the basis of the number of sialic acids, and their automatic and rapid identification without prior knowledge of protein glycosites or type and structure of the glycans. Copyright © 2016 Elsevier B.V. All rights reserved.

  15. Runaway electron studies with hard x-ray and microwave diagnostics in the FT-2 lower hybrid current drive discharges

    Science.gov (United States)

    Shevelev, A. E.; Khilkevitch, E. M.; Lashkul, S. I.; Rozhdestvensky, V. V.; Pandya, S. P.; Plyusnin, V. V.; Altukhov, A. B.; Kouprienko, D. V.; Chugunov, I. N.; Doinikov, D. N.; Esipov, L. A.; Gin, D. B.; Iliasova, M. V.; Naidenov, V. O.; Polunovsky, I. A.; Sidorov, A. V.; Kiptily, V. G.

    2018-01-01

    Studies of the super-thermal and runaway electron behavior in ohmic and lower hybrid current drive FT-2 tokamak plasmas have been carried out using information obtained from measurements of hard x-ray spectra and non-thermal microwave radiation intensity at the frequency of 10 GHz and in the range of (53 ÷ 78) GHz. A gamma-ray spectrometer based on a scintillation detector with a LaBr3(Ce) crystal was used, which provides measurements at counting rates up to 107 s-1. Reconstruction of the energy distribution of RE interacting with the poloidal limiter of the tokamak chamber was made with application of the DeGaSum code. Super-thermal electrons accelerated up to 2 MeV by the LH waves at the high-frequency pumping of the plasma with low density ≤ft ~ 2  ×  1013 cm-3 and then up to 7 MeV by vortex electric field have been found. Experimental analysis of the runaway electron beam generation and evolution of their energy distribution in the FT-2 plasmas is presented in the article and compared with the numerical calculation of the maximum energy gained by runaway electrons for given plasma parameters. In addition, possible mechanisms for limiting the maximum energy gained by the runaway electrons are also calculated and described for a FT-2 plasma discharge.

  16. Effect of Genetics, Environment, and Phenotype on the Metabolome of Maize Hybrids Using GC/MS and LC/MS.

    Science.gov (United States)

    Tang, Weijuan; Hazebroek, Jan; Zhong, Cathy; Harp, Teresa; Vlahakis, Chris; Baumhover, Brian; Asiago, Vincent

    2017-06-28

    We evaluated the variability of metabolites in various maize hybrids due to the effect of environment, genotype, phenotype as well as the interaction of the first two factors. We analyzed 480 forage and the same number of grain samples from 21 genetically diverse non-GM Pioneer brand maize hybrids, including some with drought tolerance and viral resistance phenotypes, grown at eight North American locations. As complementary platforms, both GC/MS and LC/MS were utilized to detect a wide diversity of metabolites. GC/MS revealed 166 and 137 metabolites in forage and grain samples, respectively, while LC/MS captured 1341 and 635 metabolites in forage and grain samples, respectively. Univariate and multivariate analyses were utilized to investigate the response of the maize metabolome to the environment, genotype, phenotype, and their interaction. Based on combined percentages from GC/MS and LC/MS datasets, the environment affected 36% to 84% of forage metabolites, while less than 7% were affected by genotype. The environment affected 12% to 90% of grain metabolites, whereas less than 27% were affected by genotype. Less than 10% and 11% of the metabolites were affected by phenotype in forage and grain, respectively. Unsupervised PCA and HCA analyses revealed similar trends, i.e., environmental effect was much stronger than genotype or phenotype effects. On the basis of comparisons of disease tolerant and disease susceptible hybrids, neither forage nor grain samples originating from different locations showed obvious phenotype effects. Our findings demonstrate that the combination of GC/MS and LC/MS based metabolite profiling followed by broad statistical analysis is an effective approach to identify the relative impact of environmental, genetic and phenotypic effects on the forage and grain composition of maize hybrids.

  17. Human and Bovine Dentin Composition and Its Hybridization Mechanism Assessed by FT-Raman Spectroscopy

    Directory of Open Access Journals (Sweden)

    L. E. S. Soares

    2013-01-01

    Full Text Available FT-Raman spectroscopy was used to study the human and bovine dentin and their interactions with adhesive systems. Ten human (H molars and ten bovine (B teeth were prepared exposing the dentin and then each specimen was divided into two parts. The resulted forty dentin segments were treated either with the total-etch one bottle adhesive (Prime & Bond 2.1, PB or with the single-step self-etching adhesive (Xeno III, X and divided into four groups: HPB (control, HX, BPB, and BX. Each group was analyzed by FT-Raman spectroscopy before and after the adhesive treatment. Six regions of the Raman spectrum were analyzed and the integrated areas of organic and inorganic peaks were calculated. Bovine untreated specimens showed higher peak area of PO4 3−ν2  content than in human specimens. Human untreated specimens had higher peak areas of PO4 3−ν4 and CO3 2−ν1  contents than in bovine specimens. The peak areas of amide III, CH2, and amide I contents were higher in human than in bovine specimens (before treatments. Treated dentin showed no significant statistical differences between the adhesives for both inorganic and organic contents considering the same substrate. However, the differences found between human and bovine specimens after adhesives application show a reduced accuracy of these substrates as a substitute to the human specimens.

  18. Educational Program Improvement in Chemistry Through the Acquisition of GC/MS And FT-NMR Instruments

    National Research Council Canada - National Science Library

    Anderson, Gloria

    1997-01-01

    ...), Department of Defense. The purpose of this grant was to enable the department to acquire instrumentation necessary for incorporating the theory and practice of Gas Chromatography/Mass Spectrometry (GC/MS...

  19. Conversion of Natural Aldehydes from Eucalyptus citriodora, Cymbopogon citratus, and Lippia multiflora into Oximes: GC-MS and FT-IR Analysis †

    Directory of Open Access Journals (Sweden)

    Igor W. Ouédraogo

    2009-08-01

    Full Text Available Three carbonyl-containing extracts of essential oils from Eucalyptus citriodora (Myrtaceae, Cymbopogon citratus (Gramineae and Lippia multiflora (Verbenaceae were used for the preparation of oximes. The reaction mixtures were analyzed by GC-MS and different compounds were identified on the basis of their retention times and mass spectra. We observed quantitative conversion of aldehydes to their corresponding oximes with a purity of 95 to 99%. E and Z stereoisomers of the oximes were obtained and separated by GC-MS. During GC analysis, the high temperature in the injector was shown to cause partial dehydratation of oximes and the resulting nitriles were readily identified. Based on FT-IR spectroscopy, that revealed the high stability and low volatility of these compounds, the so-obtained oximes could be useful for future biological studies.

  20. Characterization of chemical constituents in Rhodiola Crenulate by high-performance liquid chromatography coupled with Fourier-transform ion cyclotron resonance mass spectrometer (HPLC-FT-ICR MS).

    Science.gov (United States)

    Han, Fei; Li, Yanting; Mao, Xinjuan; Xu, Rui; Yin, Ran

    2016-05-01

    In this work, an approach using high-performance liquid chromatography coupled with diode-array detection and Fourier-transform ion cyclotron resonance mass spectrometer (HPLC-FT-ICR MS) for the identification and profiling of chemical constituents in Rhodiola crenulata was developed for the first time. The chromatographic separation was achieved on an Inertsil ODS-3 column (150 mm × 4.6 mm,3 µm) using a gradient elution program, and the detection was performed on a Bruker Solarix 7.0 T mass spectrometer equipped with electrospray ionization source in both positive and negative modes. Under the optimized conditions, a total of 48 chemical compounds, including 26 alcohols and their glycosides, 12 flavonoids and their glycosides, 5 flavanols and gallic acid derivatives, 4 organic acids and 1 cyanogenic glycoside were identified or tentatively characterized. The results indicated that the developed HPLC-FT-ICR MS method with ultra-high sensitivity and resolution is suitable for identifying and characterizing the chemical constituents in R. crenulata. And it provides a helpful chemical basis for further research on R. crenulata. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  1. Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) for Rapid Determination of Microbial Cell Lipid Content: Correlation with Gas Chromatography-Mass Spectrometry (GC-MS).

    Science.gov (United States)

    Millan-Oropeza, Aaron; Rebois, Rolando; David, Michelle; Moussa, Fathi; Dazzi, Alexandre; Bleton, Jean; Virolle, Marie-Joelle; Deniset-Besseau, Ariane

    2017-10-01

    There is a growing interest worldwide for the production of renewable oil without mobilizing agriculture lands; fast and reliable methods are needed to identify highly oleaginous microorganisms of potential industrial interest. The aim of this study was to demonstrate the relevance of attenuated total reflection (ATR) spectroscopy to achieve this goal. To do so, the total lipid content of lyophilized samples of five Streptomyces strains with varying lipid content was assessed with two classical quantitative but time-consuming methods, gas chromatography-mass spectrometry (GC-MS) and ATR Fourier transform infrared (ATR FT-IR) spectroscopy in transmission mode with KBr pellets and the fast ATR method, often questioned for its lack of reliability. A linear correlation between these three methods was demonstrated allowing the establishment of equations to convert ATR values expressed as CO/amide I ratio, into micrograms of lipid per milligram of biomass. The ATR method proved to be as reliable and quantitative as the classical GC-MS and FT-IR in transmission mode methods but faster and more reproducible than the latter since it involves far less manipulation for sample preparation than the two others. Attenuated total reflection could be regarded as an efficient fast screening method to identify natural or genetically modified oleaginous microorganisms by the scientific community working in the field of bio-lipids.

  2. GC-MS and FT-IR analysis of a coastal medicinal plant-Hyptis suaveolens (L.) Poit

    Institute of Scientific and Technical Information of China (English)

    Joselin Joseph; Solomon Jeeva

    2016-01-01

    Objective:To investigate the bioactive components of a coastal medicinal plant,Hyptis suaveolens (L.) Poit. (H. suaveolens) leaves using fourier transform-infrared spectroscopy and gas chromatography-mass spectrometer (GC-MS). Methods: The chemical compositions of the ethanol extract of whole plant ofH. suaveolens was investigated using PerkinElmerGC-MS, while the mass spectra of the compounds found in the extract was matched with the National Institute of Standard and Technology library. Results: The results of fourier transform-infrared spectroscopy analysis confirmed the presence of secondary alcohols, phenols, alkanes, alkynes, aromatics, nitro compounds and aliphatic compounds.GC-MS analysis of the ethanolic extract revealed the existence of 30 phytochemical compounds. 5,5-Dimethylimidazolidin-2,4-diamine (20.35%) was found to be the major compound. Conclusions: The results of this study offer a platform to useH. suaveolens leaves as herbal alternative for various diseases.

  3. GC-MS and FT-IR analysis of a coastal medicinal plant-Hyptis suaveolens (L. Poit

    Directory of Open Access Journals (Sweden)

    Joselin Joseph

    2016-05-01

    Full Text Available Objective: To investigate the bioactive components of a coastal medicinal plant, Hyptis suaveolens (L. Poit. (H. suaveolens leaves using fourier transform-infrared spectroscopy and gas chromatography-mass spectrometer (GC-MS. Methods: The chemical compositions of the ethanol extract of whole plant of H. suaveolens was investigated using PerkinElmer GC-MS, while the mass spectra of the compounds found in the extract was matched with the National Institute of Standard and Technology library. Results: The results of fourier transform-infrared spectroscopy analysis confirmed the presence of secondary alcohols, phenols, alkanes, alkynes, aromatics, nitro compounds and aliphatic compounds. GC-MS analysis of the ethanolic extract revealed the existence of 30 phytochemical compounds. 5,5-Dimethylimidazolidin-2,4-diamine (20.35% was found to be the major compound. Conclusions: The results of this study offer a platform to use H. suaveolens leaves as herbal alternative for various diseases.

  4. The comparison of naturally weathered oil and artificially photo-degraded oil at the molecular level by a combination of SARA fractionation and FT-ICR MS

    International Nuclear Information System (INIS)

    Islam, Ananna; Cho, Yunju; Yim, Un Hyuk; Shim, Won Joon; Kim, Young Hwan; Kim, Sunghwan

    2013-01-01

    Highlights: • Weathered oils from the Hebei Spirit oil spill and photo degraded oils are compared. • We investigate changes of polar species at the molecular level by 15T FT-ICR MS. • Significant reduction of sulfur class compounds in saturates fraction is observed. • The relative abundance of protonated compounds (presumably basic nitrogen compounds) increase after degradation. • Changes of polar compounds occurred by natural and photo degradation are similar. -- Abstract: Two sets of oil samples, one obtained from different weathering stages of the M/V Hebei Spirit oil spill site and the other prepared by an in vitro photo-degradation experiment, were analyzed and compared at the molecular level by atmospheric pressure photo-ionization coupled with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). For a more detailed comparison at the molecular level, the oil samples were separated into saturate, aromatic, resin, and asphaltene (SARA) fractions before MS analysis. Gravimetric analysis of the SARA fractions revealed a decreased weight percentage of the aromatic fraction and an increased resin fraction in both sets of samples. Molecular-level investigations of the SARA fractions showed a significant reduction in the S 1 class in the saturate fraction and increase of S 1 O 1 class compounds with high DBE values in resin fraction. Levels of N 1 and N 1 O 1 class compounds resulting in protonated ions (presumably basic nitrogen compounds) increased after degradation compared to compounds generating molecular ions (presumably non-basic nitrogen compounds). This study revealed changes occurring in heteroatom polar species of crude oils such as sulfur and nitrogen containing compounds that have not been easily detected with conventional GC based techniques

  5. Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV-Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

    Science.gov (United States)

    Abraham, Christina Susan; Prasana, Johanan Christian; Muthu, S.; Rizwana B, Fathima; Raja, M.

    2018-05-01

    The research exploration will comprise of investigating the molecular structure, vibrational assignments, bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule. The research is conducted at two levels: First level employs the spectroscopic techniques - FT-IR, FT-Raman and UV-Vis characterizing techniques; at second level the data attained experimentally is analyzed through theoretical methods using and Density Function Theories which involves the basic principle of solving the Schrodinger equation for many body systems. A comparison is drawn between the two levels and discussed. The probability of the title molecule being bio-active theoretically proved by the electrophilicity index leads to further property analyzes of the molecule. The target molecule is found to fit well with Centromere associated protein inhibitor using molecular docking techniques. Higher basis set 6-311++G(d,p) is used to attain results more concurrent to the experimental data. The results of the organic amine 2, 4 Dibromoaniline is analyzed and discussed.

  6. Rapid and simple determination of polyphyllin I, II, VI, and VII in different harvest times of cultivated Paris polyphylla Smith var. yunnanensis (Franch.) Hand.-Mazz by UPLC-MS/MS and FT-IR.

    Science.gov (United States)

    Wu, Zhe; Zhang, Ji; Xu, Furong; Wang, Yuanzhong; Zhang, Jinyu

    2017-01-01

    Paris Polyphylla Smith var. yunnanensis (Franch.) Hand.-Mazz ("Dian Chonglou" in Chinese) is a famous herbal medicine in China, which is usually well known for activities of anti-cancer, hemolysis, and cytotoxicity. In this study, Fourier transform infrared (FT-IR) spectroscopy coupled with principal component analysis (PCA) and partial least-squares regression (PLSR) was applied to discriminate samples of P. polyphylla var. yunnanensis harvested in different years and determine the content of polyphyllin I, II, VI, and VII in P. polyphylla var. yunnanensis. Meanwhile, ultra performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) was used to study the dynamic changes of P. polyphylla var. yunnanensis harvested in different years (4, 5, 7, 8, 9, 12, and 13 years old). According to the UPLC-MS/MS result, the optimum harvest time of P. polyphylla var. yunnanensis is 8 years, due to the highest yield of four active components. By the PCA model, P. polyphylla var. yunnanensis could be exactly discriminated, except that two 8-year-old samples were misclassified as 9-year-old samples. For the prediction of polyphyllin I, II, VI, and VII, the quantitative results are satisfactory, with a high value for the determination coefficient (R 2 ) and low values for the root-mean-square error of estimation (RMSEE), root-mean-square error of cross-validation (RMSECV), and root-mean-square error of prediction (RMSEP). In conclusion, FT-IR combined with chemometrics is a promising method to accurately discriminate samples of P. polyphylla var. yunnanensis harvested in different years and determine the content of polyphyllin I, II, VI, and VII in P. polyphylla var. yunnanensis.

  7. Poloidal inhomogeneity of the particle fluctuation induced fluxes near of the LCFS at lower hybrid heating and improved confinement transition at the FT-2 tokamak

    International Nuclear Information System (INIS)

    Lashkul, S.I.; Altukhov, A.B.; Gurchenko, A.D.; Gusakov, E.Z.; Dyachenko, V.V.; Esipov, L.A.; Kantor, M.Y.; Kouprienko, D.V.; Stepanov, A.Y.; Sharpeonok, A.P.; Shatalin, S.V.; Vekshina, E.O.

    2004-01-01

    This paper present our observations and conclusions about development of the transport process at the plasma periphery of the small tokamak FT-2 during additional Lower Hybrid Heating (LHH), when external (ETB) transport barrier followed by Internal (ITB) transport barrier is observed. The peculiarities of the variations of the fluctuation fluxes near periphery are measured by three moveable multi-electrode Langmuir probes (L-probe) located in the same poloidal cross-section of the chamber. So the observed L-H transition and ETB formation after LHH and the associated negative E r rise result mainly from the decrease of the electron temperature (T e ) near inner region of the LCFS (last close flux surface) by greater extent than in SOL (scrape-off layer). This effect is stimulated by decrease of the input power and decrease of the radial correlation coefficient (for r equals 74-77 mm) (and radial particle fluctuation-induced Γ(t)) resulted from ITB formation mechanism during LHH. T e variation in the SOL after LH heating pulse takes place to a lesser extent. Observed non-monotonic radial profile of T e near LCFS with positive δT e /δr rise is kept constant obviously by large longitudinal conductivity and poloidal fluxes from the hotter limiter shadow regions because of the poloidal inhomogeneity of the T e (SOL) and n e (SOL). Such induced negative E r after RF pulse gives fast rise to a quasi-steady-state Γ 0 (t) drift fluxes with reversed direction structure, like 'zonal flows', which may inhibit transport across the flow. Large rise of grad(n e ) after LHH near LCFS with L-H transition is observed after the end of LH pulse for a long time - about 10-15 ms

  8. Cyclotron Phase-Coherent Ion Spatial Dispersion in a Non-Quadratic Trapping Potential is Responsible for FT-ICR MS at the Cyclotron Frequency

    Science.gov (United States)

    Nagornov, Konstantin O.; Kozhinov, Anton N.; Tsybin, Yury O.

    2018-01-01

    Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) at the cyclotron frequency instead of the reduced cyclotron frequency has been experimentally demonstrated using narrow aperture detection electrode (NADEL) ICR cells. Here, based on the results of SIMION simulations, we provide the initial mechanistic insights into the cyclotron frequency regime generation in FT-ICR MS. The reason for cyclotron frequency regime is found to be a new type of a collective motion of ions with a certain dispersion in the initial characteristics, such as pre-excitation ion velocities, in a highly non-quadratic trapping potential as realized in NADEL ICR cells. During ion detection, ions of the same m/z move in phase for cyclotron ion motion but out of phase for magnetron (drift) ion motion destroying signals at the fundamental and high order harmonics that comprise reduced cyclotron frequency components. After an initial magnetron motion period, ion clouds distribute into a novel type of structures - ion slabs, elliptical cylinders, or star-like structures. These structures rotate at the Larmor (half-cyclotron) frequency on a plane orthogonal to the magnetic field, inducing signals at the true cyclotron frequency on each of the narrow aperture detection electrodes. To eliminate the reduced cyclotron frequency peak upon dipolar ion detection, a number of slabs or elliptical cylinders organizing a star-like configuration are formed. In a NADEL ICR cell with quadrupolar ion detection, a single slab or an elliptical cylinder is sufficient to minimize the intensity of the reduced cyclotron frequency components, particularly the second harmonic. [Figure not available: see fulltext.

  9. Comparing the Spectroscopic and Molecular Characteristics of Different Dissolved Organic Matter Fractions Isolated by Hydrophobic and Anionic Exchange Resins Using Fluorescence Spectroscopy and FT-ICR-MS

    Directory of Open Access Journals (Sweden)

    Morgane Derrien

    2017-07-01

    Full Text Available Despite the environmental significance of dissolved organic matter (DOM, characterizing DOM is still challenging due to its structural complexity and heterogeneity. In this study, three different chemical fractions, including hydrophobic acid (HPOA, transphilic acid (TPIA, and hydrophilic neutral and base (HPIN/B fractions, were separated from bulk aquatic DOM samples, and their spectral features and the chemical composition at the molecular level were compared using both fluorescence excitation emission matrix-parallel factor analysis (EEM-PARAFAC and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS. The HPIN/B fraction was distinguished from the two acidic fractions (i.e., HPOA and TPIA by the EEM-PARAFAC, while the TPIA fraction was discriminated by using the molecular parameters derived from the FT-ICR MS analyses. Statistical comparison suggests that the spectral dissimilarity among the three chemical fractions might result from the acido-basic properties of DOM samples, while the differences in molecular composition were more likely to be affected by the hydrophobicity of the DOM fractions. The non-metric multidimensional scaling map further revealed that the HPOA was the most heterogeneous among the three fractions. The number of overlapping formulas among the three chemical fractions constituted only <5% of all identified formulas, and those between two different fractions ranged from 2.0% to 24.1%, implying relatively homogeneous properties of the individual chemical fractions with respect to molecular composition. Although employing chemical fractionation achieved a lowering of the DOM heterogeneity, prevalent signatures of either acido-basic property or the hydrophobic nature of DOM on the characteristics of three chemical isolated fractions were not found for this study.

  10. Semi-Targeted Analysis of Complex Matrices by ESI FT-ICR MS or How an Experimental Bias may be Used as an Analytical Tool

    Science.gov (United States)

    Hertzog, Jasmine; Carré, Vincent; Dufour, Anthony; Aubriet, Frédéric

    2018-03-01

    Ammonia is well suited to favor deprotonation process in electrospray ionization mass spectrometry (ESI-MS) to increase the formation of [M - H]-. Nevertheless, NH3 may react with carbonyl compounds (aldehyde, ketone) and bias the composition description of the investigated sample. This is of significant importance in the study of complex mixture such as oil or bio-oil. To assess the ability of primary amines to form imines with carbonyl compounds during the ESI-MS process, two aldehydes (vanillin and cinnamaldehyde) and two ketones (butyrophenone and trihydroxyacetophenone) have been infused in an ESI source with ammonia and two different amines (aniline and 3-chloronaniline). The (+) ESI-MS analyses have demonstrated the formation of imine whatever the considered carbonyl compound and the used primary amine, the structure of which was extensively studied by tandem mass spectrometry. Thus, it has been established that the addition of ammonia, in the solution infused in an ESI source, may alter the composition description of a complex mixture and leads to misinterpretations due to the formation of imines. Nevertheless, this experimental bias can be used to identify the carbonyl compounds in a pyrolysis bio-oil. As we demonstrated, infusion of the bio-oil with 3-chloroaniline in ESI source leads to specifically derivatized carbonyl compounds. Thanks to their chlorine isotopic pattern and the high mass measurement accuracy, (+) ESI Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) unambiguously highlighted them from the numerous CxHyOz bio-oil components. These results offer a new perspective into the detailed molecular structure of complex mixtures such as bio-oils. [Figure not available: see fulltext.

  11. Analysis of impact of temperature and saltwater on Nannochloropsis salina bio-oil production by ultra high resolution APCI FT-ICR MS

    KAUST Repository

    Sanguineti, Michael Mario

    2015-05-01

    Concentrated Nannochloropsis salina paste was reconstituted in distilled water and synthetic saltwater and processed at 250°C and 300°C via hydrothermal liquefaction. The resulting bio-oils yielded a diverse distribution of product classes, as analyzed by ultra high resolution APCI FT-ICR MS. The organic fractions were analyzed and both higher temperatures and distilled water significantly increase the number of total compounds present and the number of product classes. Major bio-oil products consisted of N1O1, hydrocarbon, and O2 classes, while O1, O4, S1, N1O2, and N2O2 classes represented the more significant minor classes. Both chlorine and sulfur containing compounds were detected in both distilled and saltwater reactions, while fewer numbers of chlorine and sulfur containing products were present in the organic fraction of the saltwater reactions. Further refinement to remove the chlorine and sulfur contents appears necessary with marine microalgal bio-oils produced via hydrothermal liquefaction. The higher heating value (MJ/kg) as calculated by the Boie equation of classes of interest in the bio-oil reveals a significant potential of algal hydrothermal liquefaction products as a sustainable and renewable fuel feedstock. © 2015.

  12. Speciation of organic matter in sandy soil size fractions as revealed by analytical pyrolysis (Py-GC/MS) and FT-IR spectroscopy

    Science.gov (United States)

    Jiménez-Morillo, Nicasio T.; González-Vila, Francisco J.; Jordán, Antonio; Zavala, Lorena M.; de la Rosa, José M.; González-Pérez, José A.

    2015-04-01

    This research deals with the assessment of organic matter structural differences in soil physical fractions before and after lipid extractions. Soil samples were collected in sandy soils, Arenosols (WRB 2006) from the Doñana National Park (SW Spain) under different vegetation cover: cork oak (Quercus suber, QS), eagle fern (Pteridium aquilinum, PA), pine (Pinus pinea, PP) and rockrose (Halimium halimifolium, HH). Two size fractions; coarse (C: 1-2 mm) and fine (F: 0.05-0.25 mm) were studied from each soil. . In addition, the two fractions from each soil were exhaustively Soxhlet extracted with a Dichlorometane-Methanol (3:1) mixture to obtain the lipid-free fractions (LF) from each size fraction (LFC and LFF). The composition of the organic matter at a molecular level in the different soil fractions was approached by analytical pyrolysis (Py-GC/MS) and FT-IR spectroscopy. These techniques are complementary and have been found suitable for the structural characterization of complex organic matrices (Moldoveanu, 1998; Piccolo and Stevenson, 1982); whereas Py-GC/MS provides detailed structural information of individual compounds present and a finger-printing of soil organic matter, FT-IR is informative about major functional groups present. The advantages of these techniques are well known: no need for pretreatment are fast to perform, highly reproducible and only small amount of samples are needed. Soil size fractions show contrasting differences in organic matter content (C 4-7 % and F > 40 %) and conspicuous differences were found in the pyrolysis products released by the fractions studied. The main families of pyrolysis compounds have well defined macromolecular precursors, such as lignin, polypeptides, polysaccharides and lipids (González-Vila et al., 2001). The C fractions yield higher relative abundance of lignin and polysaccharide derived pyrolysis compounds. Regarding the differences in the soil organic matter as affected by the different vegetation covers

  13. Comprehensive GC–FID, GC–MS and FT-IR spectroscopic analysis of the volatile aroma constituents of Artemisia indica and Artemisia vestita essential oils

    Directory of Open Access Journals (Sweden)

    Manzoor A. Rather

    2017-05-01

    Full Text Available In the current study, the leaf volatile constituents of the essential oils of Artemisia indica Willd. and Artemisia vestita Wall were studied using a combination of capillary GC–FID, GC–MS and FT-IR (Fourier-Transform Infra-Red analytical techniques. The analysis led to the identification of 42 compounds in the essential oil of A. indica, representing 96.6% of the essential oil and the major components were found to be artemisia ketone (42.1%, germacrene D (8.6%, borneol (6.1% and cis-chrysanthenyl acetate (4.8%. The essential oil was dominated by the presence of oxygenated monoterpenes constituting 65.2% of the total oil composition followed by sesquiterpene hydrocarbons and monoterpene hydrocarbons constituting 15.7% and 10.7%, respectively of the total oil composition. The essential oil composition of A. vestita was found to contain a total of 18 components representing 94.2% of the total oil composition. The principal components were found to be 1,8-cineole (46.8%, (E-citral (13.7%, limonene (9.8%, α-phellandrene (6.4%, camphor (5.0%, (Z and (E-thujones (3.0% each. Oxygenated monoterpenes were the dominant group of terpenes in the essential oil constituting 73.1% of the total oil composition followed by monoterpene hydrocarbons (17.3%. The results of the current study reveal remarkable differences in the essential oil compositions of these two Artemisia species already reported in the literature from other parts of the globe.

  14. Fe- and Cu-complex formation with artificial ligands investigated by ultra-high resolution Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS: Implications for natural metal-organic complex studies

    Directory of Open Access Journals (Sweden)

    Hannelore Waska

    2016-07-01

    Full Text Available In recent years, electrospray-ionization mass spectrometry (ESI-MS has been increasingly used to complement the bulk determination of metal-ligand equilibria, for example via competitive ligand exchange-adsorptive cathodic stripping voltammetry (CLE-ACSV. However, ESI-MS speciation analyses may be impacted by instrumental artefacts such as reduction reactions, fragmentation, and adduct formation at the ESI source, changes in the ionization efficiencies of the detected species in relation to sample matrix, and peak overlaps in response to increasing sample complexity. In our study, equilibria of the known artificial ligands citrate, ethylenediaminetetraacetic acid (EDTA, 1-nitroso-2-naphthol (NN, and salicylaldoxime (SA with iron (Fe and copper (Cu were investigated by ultra-high resolution ESI-MS, Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS, under a variety of sample matrix and ionization settings. The acquired mass spectra were compared with metal-ligand equilibrium data from the literature as well as an adapted speciation model. Overall, the mass spectra produced representative species mentioned in previous reports and predicted by the speciation calculations, such as Fe(Cit, Cu(Cit2, Fe(EDTA, Cu(EDTA, Fe(NN3, and Cu(SA2. The analyses furthermore revealed new species which had been hypothesized but not measured directly using other methods, for example ternary complexes of citrate with Fe and Cu, Cu(SA monomers, and the dimer Fe(SA2. Finally, parallel measurements of a Cu+SA calibration series and a Cu+SA+EDTA competition series indicated that FT-ICR-MS can produce linear responses and low detection limits analogous to those of ACSV. We propose that ultra-high resolution FT-ICR-MS can be used as a representative tool to study interactions of trace metals with artificial as well as natural, unknown ligands at the molecular level.

  15. Characterization of organic matter in cloud waters sampled at the puy de Dôme mountain using FT-ICR-MS

    Science.gov (United States)

    Bianco, A.; Chaumerliac, N.; Vaitilingom, M.; Deguillaume, L.; Bridoux, M. C.

    2017-12-01

    The chemical composition of organic matter in cloud water is highly complex. The organic species result from their dissolution from the gas phase or from the soluble fraction of the particle phase. They are also produced by aqueous phase reactivity. Several low molecular weight organic species have been quantified such as aldehydes and carboxylic acids. Recently, amino acids were also detected in cloud water and their presence is related to the presence of microorganisms. Compounds presenting similarities with high molecular weight organic substances or HULIS found in aerosols were also observed in clouds. Overall, these studies mainly focused on individual compounds or functional groups rather than the complex mixture at the molecular level. This study presents a non-targeted approach to characterize the organic matter in clouds. Samples were collected at the puy de Dôme Mountain (France). Two cloud water samples (June & July 2016) were analyzed using high resolution mass spectrometry (ESI-FT-ICR-MS 9.4T). A reversed solid phase extraction (SPE) procedure was performed to concentrate dissolved organic matter components. Composer (v.1.5.3) software was used to filter the mass spectral data, recalibrate externally the dataset and calculate all possible formulas for detected anions. The first cloud sample (June) resulted from air mass coming from the North (North Sea) while the second one (July) resulted from air mass coming from the West (Atlantic Ocean). Thus, both cloud events derived from marine air masses but were characterized by different hydrogen peroxide concentration and dissolved organic carbon content and were sampled at different periods during the day. Elemental compositions of 6487 and 3284 unique molecular species were identified in each sample. Nitrogen-containing compounds (CHNO compounds), sulfur-containing compounds (CHOS & CHNOS compounds) and other oxygen-containing compounds (CHO compounds) with molecular weights up to 800 Da were detected

  16. Analytical improvements of hybrid LC-MS/MS techniques for the efficient evaluation of emerging contaminants in river waters: a case study of the Henares River (Madrid, Spain).

    Science.gov (United States)

    Pérez-Parada, Andrés; Gómez-Ramos, María del Mar; Martínez Bueno, María Jesús; Uclés, Samanta; Uclés, Ana; Fernández-Alba, Amadeo R

    2012-02-01

    Instrumental capabilities and software tools of modern hybrid mass spectrometry (MS) instruments such as high-resolution mass spectrometry (HRMS), quadrupole time-of-flight (QTOF), and quadrupole linear ion trap (QLIT) were experimentally investigated for the study of emerging contaminants in Henares River water samples. Automated screening and confirmatory capabilities of QTOF working in full-scan MS and tandem MS (MS/MS) were explored when dealing with real samples. Investigations on the effect of sensitivity and resolution power influence on mass accuracy were studied for the correct assignment of the amoxicillin transformation product 5(R) amoxicillin-diketopiperazine-2',5' as an example of a nontarget compound. On the other hand, a comparison of quantitative and qualitative strategies based on direct injection analysis and off-line solid-phase extraction sample treatment were assayed using two different QLIT instruments for a selected group of emerging contaminants when operating in selected reaction monitoring (SRM) and information-dependent acquisition (IDA) modes. Software-aided screening usually needs a further confirmatory step. Resolving power and MS/MS feature of QTOF showed to confirm/reject most findings in river water, although sensitivity-related limitations are usually found. Superior sensitivity of modern QLIT-MS/MS offered the possibility of direct injection analysis for proper quantitative study of a variety of contaminants, while it simultaneously reduced the matrix effect and increased the reliability of the results. Confirmation of ethylamphetamine, which lacks on a second SRM transition, was accomplished by using the IDA feature. Hybrid MS instruments equipped with high resolution and high sensitivity contributes to enlarge the scope of targeted analytes in river waters. However, in the tested instruments, there is a margin of improvement principally in required sensitivity and data treatment software tools devoted to reliable confirmation

  17. Fourier Transform Infrared (FT-IR) and Laser Ablation Inductively Coupled Plasma-Mass Spectrometry (LA-ICP-MS) Imaging of Cerebral Ischemia: Combined Analysis of Rat Brain Thin Cuts Toward Improved Tissue Classification.

    Science.gov (United States)

    Balbekova, Anna; Lohninger, Hans; van Tilborg, Geralda A F; Dijkhuizen, Rick M; Bonta, Maximilian; Limbeck, Andreas; Lendl, Bernhard; Al-Saad, Khalid A; Ali, Mohamed; Celikic, Minja; Ofner, Johannes

    2018-02-01

    Microspectroscopic techniques are widely used to complement histological studies. Due to recent developments in the field of chemical imaging, combined chemical analysis has become attractive. This technique facilitates a deepened analysis compared to single techniques or side-by-side analysis. In this study, rat brains harvested one week after induction of photothrombotic stroke were investigated. Adjacent thin cuts from rats' brains were imaged using Fourier transform infrared (FT-IR) microspectroscopy and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). The LA-ICP-MS data were normalized using an internal standard (a thin gold layer). The acquired hyperspectral data cubes were fused and subjected to multivariate analysis. Brain regions affected by stroke as well as unaffected gray and white matter were identified and classified using a model based on either partial least squares discriminant analysis (PLS-DA) or random decision forest (RDF) algorithms. The RDF algorithm demonstrated the best results for classification. Improved classification was observed in the case of fused data in comparison to individual data sets (either FT-IR or LA-ICP-MS). Variable importance analysis demonstrated that both molecular and elemental content contribute to the improved RDF classification. Univariate spectral analysis identified biochemical properties of the assigned tissue types. Classification of multisensor hyperspectral data sets using an RDF algorithm allows access to a novel and in-depth understanding of biochemical processes and solid chemical allocation of different brain regions.

  18. ESI-MS/MS Identification of a Bradykinin-Potentiating Peptide from Amazon Bothrops atrox Snake Venom Using a Hybrid Qq-oaTOF Mass Spectrometer

    Science.gov (United States)

    Coutinho-Neto, Antonio; Caldeira, Cleópatra A. S.; Souza, Gustavo H. M. F.; Zaqueo, Kayena D.; Kayano, Anderson M.; Silva, Rodrigo S.; Zuliani, Juliana P.; Soares, Andreimar M.; Stábeli, Rodrigo G.; Calderon, Leonardo A.

    2013-01-01

    A bradykinin-potentiating peptide (BPP) from Amazon Bothrops atrox venom with m/z 1384.7386 was identified and characterized by collision induced dissociation (CID) using an ESI-MS/MS spectra obtained in positive ion mode on a hybrid Qq-oaTOF mass spectrometer, Xevo G2 QTof MS (Waters, Manchester, UK). De novo peptide sequence analysis of the CID fragmentation spectra showed the amino acid sequence ZKWPRPGPEIPP, with a pyroglutamic acid and theoretical monoisotopic m/z 1384.7378, which is similar to experimental data, showing a mass accuracy of 0.6 ppm. The peptide is homologous to other BPP from Bothrops moojeni and was named as BPP-BAX12. PMID:23430539

  19. A DNA microarray-based methylation-sensitive (MS)-AFLP hybridization method for genetic and epigenetic analyses.

    Science.gov (United States)

    Yamamoto, F; Yamamoto, M

    2004-07-01

    We previously developed a PCR-based DNA fingerprinting technique named the Methylation Sensitive (MS)-AFLP method, which permits comparative genome-wide scanning of methylation status with a manageable number of fingerprinting experiments. The technique uses the methylation sensitive restriction enzyme NotI in the context of the existing Amplified Fragment Length Polymorphism (AFLP) method. Here we report the successful conversion of this gel electrophoresis-based DNA fingerprinting technique into a DNA microarray hybridization technique (DNA Microarray MS-AFLP). By performing a total of 30 (15 x 2 reciprocal labeling) DNA Microarray MS-AFLP hybridization experiments on genomic DNA from two breast and three prostate cancer cell lines in all pairwise combinations, and Southern hybridization experiments using more than 100 different probes, we have demonstrated that the DNA Microarray MS-AFLP is a reliable method for genetic and epigenetic analyses. No statistically significant differences were observed in the number of differences between the breast-prostate hybridization experiments and the breast-breast or prostate-prostate comparisons.

  20. Combining TXRF, FT-IR and GC-MS information for identification of inorganic and organic components in black pigments of rock art from Alero Hornillos 2 (Jujuy, Argentina).

    Science.gov (United States)

    Vázquez, Cristina; Maier, Marta S; Parera, Sara D; Yacobaccio, Hugo; Solá, Patricia

    2008-06-01

    Archaeological samples are complex in composition since they generally comprise a mixture of materials submitted to deterioration factors largely dependent on the environmental conditions. Therefore, the integration of analytical tools such as TXRF, FT-IR and GC-MS can maximize the amount of information provided by the sample. Recently, two black rock art samples of camelid figures at Alero Hornillos 2, an archaeological site located near the town of Susques (Jujuy Province, Argentina), were investigated. TXRF, selected for inorganic information, showed the presence of manganese and iron among other elements, consistent with an iron and manganese oxide as the black pigment. Aiming at the detection of any residual organic compounds, the samples were extracted with a chloroform-methanol mixture and the extracts were analyzed by FT-IR, showing the presence of bands attributable to lipids. Analysis by GC-MS of the carboxylic acid methyl esters prepared from the sample extracts, indicated that the main organic constituents were saturated (C(16:0) and C(18:0)) fatty acids in relative abundance characteristic of degraded animal fat. The presence of minor C(15:0) and C(17:0) fatty acids and branched-chain iso-C(16:0) pointed to a ruminant animal source.

  1. The Role of Ultrahigh Resolution Fourier Transform Mass Spectrometry (FT-MS) in Astrobiology-Related Research: Analysis of Meteorites and Tholins.

    Science.gov (United States)

    Somogyi, Árpád; Thissen, Roland; Orthous-Daunay, Francois-Régis; Vuitton, Véronique

    2016-03-24

    It is an important but also a challenging analytical problem to understand the chemical composition and structure of prebiotic organic matter that is present in extraterrestrial materials. Its formation, evolution and content in the building blocks ("seeds") for more complex molecules, such as proteins and DNA, are key questions in the field of exobiology. Ultrahigh resolution mass spectrometry is one of the best analytical techniques that can be applied because it provides reliable information on the chemical composition and structure of individual components of complex organic mixtures. Prebiotic organic material is delivered to Earth by meteorites or generated in laboratories in simulation (model) experiments that mimic space or atmospheric conditions. Recent representative examples for ultrahigh resolution mass spectrometry studies using Fourier-transform (FT) mass spectrometers such as Orbitrap and ion cyclotron resonance (ICR) mass spectrometers are shown and discussed in the present article, including: (i) the analysis of organic matter of meteorites; (ii) modeling atmospheric processes in ICR cells; and (iii) the structural analysis of laboratory made tholins that might be present in the atmosphere and surface of Saturn's largest moon, Titan.

  2. The Role of Ultrahigh Resolution Fourier Transform Mass Spectrometry (FT-MS in Astrobiology-Related Research: Analysis of Meteorites and Tholins

    Directory of Open Access Journals (Sweden)

    Árpád Somogyi

    2016-03-01

    Full Text Available It is an important but also a challenging analytical problem to understand the chemical composition and structure of prebiotic organic matter that is present in extraterrestrial materials. Its formation, evolution and content in the building blocks (“seeds” for more complex molecules, such as proteins and DNA, are key questions in the field of exobiology. Ultrahigh resolution mass spectrometry is one of the best analytical techniques that can be applied because it provides reliable information on the chemical composition and structure of individual components of complex organic mixtures. Prebiotic organic material is delivered to Earth by meteorites or generated in laboratories in simulation (model experiments that mimic space or atmospheric conditions. Recent representative examples for ultrahigh resolution mass spectrometry studies using Fourier-transform (FT mass spectrometers such as Orbitrap and ion cyclotron resonance (ICR mass spectrometers are shown and discussed in the present article, including: (i the analysis of organic matter of meteorites; (ii modeling atmospheric processes in ICR cells; and (iii the structural analysis of laboratory made tholins that might be present in the atmosphere and surface of Saturn’s largest moon, Titan.

  3. The Role of Ultrahigh Resolution Fourier Transform Mass Spectrometry (FT-MS) in Astrobiology-Related Research: Analysis of Meteorites and Tholins

    Science.gov (United States)

    Somogyi, Árpád; Thissen, Roland; Orthous-Daunay, Francois-Régis; Vuitton, Véronique

    2016-01-01

    It is an important but also a challenging analytical problem to understand the chemical composition and structure of prebiotic organic matter that is present in extraterrestrial materials. Its formation, evolution and content in the building blocks (“seeds”) for more complex molecules, such as proteins and DNA, are key questions in the field of exobiology. Ultrahigh resolution mass spectrometry is one of the best analytical techniques that can be applied because it provides reliable information on the chemical composition and structure of individual components of complex organic mixtures. Prebiotic organic material is delivered to Earth by meteorites or generated in laboratories in simulation (model) experiments that mimic space or atmospheric conditions. Recent representative examples for ultrahigh resolution mass spectrometry studies using Fourier-transform (FT) mass spectrometers such as Orbitrap and ion cyclotron resonance (ICR) mass spectrometers are shown and discussed in the present article, including: (i) the analysis of organic matter of meteorites; (ii) modeling atmospheric processes in ICR cells; and (iii) the structural analysis of laboratory made tholins that might be present in the atmosphere and surface of Saturn’s largest moon, Titan. PMID:27023520

  4. Quantitative bioanalysis of antibody-conjugated payload in monkey plasma using a hybrid immuno-capture LC-MS/MS approach: Assay development, validation, and a case study.

    Science.gov (United States)

    Liu, Ang; Kozhich, Alexander; Passmore, David; Gu, Huidong; Wong, Richard; Zambito, Frank; Rangan, Vangipuram S; Myler, Heather; Aubry, Anne-Françoise; Arnold, Mark E; Wang, Jian

    2015-10-01

    Antibody drug conjugates (ADCs) are complex molecules composed of two pharmacologically distinct components, the cytotoxic payload and the antibody. The measurement of the payload molecules that are attached to the antibody in vivo is important for the evaluation of the safety and efficacy of ADCs, and can also provide distinct information compared to the antibody-related analytes. However, analyzing the antibody-conjugated payload is challenging and in some cases may not be feasible. The in vivo change in drug antibody ratio (DAR), due to deconjugation, biotransformation or other clearance phenomena, generates unique and additional challenges for ADC analysis in biological samples. Here, we report a novel hybrid approach with immuno-capture of the ADC, payload cleavage by specific enzyme, and LC-MS/MS of the cleaved payload to quantitatively measure the concentration of payload molecules still attached to the antibody via linker in plasma. The ADC reference material used for the calibration curve is not likely to be identical to the ADC measured in study samples due to the change in DAR distribution over the PK time course. The assay clearly demonstrated that there was no bias in the measurement of antibody-conjugated payload for ADC with varying DAR, which thus allowed accurate quantification even when the DAR distribution dynamically changes in vivo. This hybrid assay was fully validated based on a combination of requirements for both chromatographic and ligand binding methods, and was successfully applied to support a GLP safety study in monkeys. Copyright © 2015 Elsevier B.V. All rights reserved.

  5. Surface characterization and biological evaluation of silver-incorporated DLC coatings fabricated by hybrid RF PACVD/MS method.

    Science.gov (United States)

    Bociąga, Dorota; Jakubowski, Witold; Komorowski, Piotr; Sobczyk-Guzenda, Anna; Jędrzejczak, Anna; Batory, Damian; Olejnik, Anna

    2016-06-01

    Since the biological response of the body towards an implanted material is mainly governed by its surface properties, biomaterials are improved by various kinds of coatings. Their role is to provide good mechanical and biological characteristics, and exclude some disadvantages like post-implantation infections. This phenomenon may be reduced by introduction of silver as an antibacterial agent. This study evaluates the Ag-DLC films synthesized by the hybrid RF PACVD/MS method according to the patent number PL401955-A1 worked out inter alia by the authors. Such tests as XPS, SEM, EDS, AFM, FTIR, Raman and ICP-TOF-MS were used to determine surface properties of the coatings. The obtained results were correlated with the biological response estimated on the basis of cells viability assay (osteoblast cells line Saos-2) and bacterial colonization test (Escherichia coli strain DH5α). Results showed that the hybrid RF PACVD/MS method allows one to get tight coating preventing the diffusion of harmful elements from the metallic substrate. Ag concentration increases with the growing power density, it occurs in metallic state, does not create chemical bonds and is evenly dispersed within the DLC matrix in the form of nanoscale silver clusters. Increasing silver content above 2at.% improves bactericidal properties, but decreases cell viability. Copyright © 2016 Elsevier B.V. All rights reserved.

  6. Isolation and structural characterization of a novel sibutramine analogue, chlorosipentramine, in a slimming dietary supplement, by using HPLC-PDA, LC-Q-TOF/MS, FT-IR, and NMR.

    Science.gov (United States)

    Yun, Jisuk; Shin, Kye Jung; Choi, Jangduck; Jo, Cheon-Ho

    2018-05-01

    A novel sibutramine analogue was detected in a slimming formula by high performance liquid chromatography with a photo diode detector array (HPLC-PDA). The unknown compound exhibited an ultraviolet (UV) spectrum that was similar to that of chlorosibutramine, despite having a different HPLC retention time. Further analysis of the slimming formula by LC-quadrupole time-of-flight mass spectrometry (LC-Q-TOF/MS) showed that the unknown compound had the formula C 18 H 27 Cl 2 N. To elucidate the structure of this new sibutramine analogue, the target compound in the slimming formula was isolated on a preparative-LC system equipped with a PDA. After analysis by fourier transform infrared (FT-IR) and nuclear magnetic resonance (NMR) spectroscopy, the unknown compound was identified as a sibutramine analogue in which the iso-butyl group on the side chain is replaced with an iso-pentyl group. This new sibutramine analogue was identified to be 1-(1-(3,4-dichlorophenyl)cyclobutyl)-N,N,4-trimethylpentan-1-amine and has been named as chlorosipentramine. Copyright © 2018 Elsevier B.V. All rights reserved.

  7. A 10 MS/s 8-bit charge-redistribution ADC for hybrid pixel applications in 65 m CMOS

    International Nuclear Information System (INIS)

    Kishishita, Tetsuichi; Hemperek, Tomasz; Krüger, Hans; Koch, Manuel; Germic, Leonard; Wermes, Norbert

    2013-01-01

    The design and measurement results of an 8-bit SAR ADC, based on a charge-redistribution DAC, are presented. This ADC is characterized by superior power efficiency and small area, realized by employing a lateral metal–metal capacitor array and a dynamic two-stage comparator. To avoid the need for a high-speed clock and its associated power consumption, an asynchronous logic was implemented in a logic control cell. A test chip has been developed in a 65 nm CMOS technology, including eight ADC channels with different layout flavors of the capacitor array, a transimpedance amplifier as a signal input structure, a serializer, and a custom-made LVDS driver for data transmission. The integral (INL) and differential (DNL) nonlinearities are measured below 0.5 LSB and 0.8 LSB, respectively, for the best channel operating at a sampling frequency of 10 MS/s. The area occupies 40μm×70μm for one ADC channel. The power consumption is estimated as 4μW at 1 MS/s and 38μW at 10 MS/s with a supply rail of 1.2 V. These excellent performance features and the natural radiation hardness of the design, due to the thin gate oxide thickness of transistors, are very interesting for front-end electronics ICs of future hybrid-pixel detector systems

  8. A 10 MS/s 8-bit charge-redistribution ADC for hybrid pixel applications in 65 m CMOS

    Energy Technology Data Exchange (ETDEWEB)

    Kishishita, Tetsuichi, E-mail: kisisita@physik.uni-bonn.de; Hemperek, Tomasz; Krüger, Hans; Koch, Manuel; Germic, Leonard; Wermes, Norbert

    2013-12-21

    The design and measurement results of an 8-bit SAR ADC, based on a charge-redistribution DAC, are presented. This ADC is characterized by superior power efficiency and small area, realized by employing a lateral metal–metal capacitor array and a dynamic two-stage comparator. To avoid the need for a high-speed clock and its associated power consumption, an asynchronous logic was implemented in a logic control cell. A test chip has been developed in a 65 nm CMOS technology, including eight ADC channels with different layout flavors of the capacitor array, a transimpedance amplifier as a signal input structure, a serializer, and a custom-made LVDS driver for data transmission. The integral (INL) and differential (DNL) nonlinearities are measured below 0.5 LSB and 0.8 LSB, respectively, for the best channel operating at a sampling frequency of 10 MS/s. The area occupies 40μm×70μm for one ADC channel. The power consumption is estimated as 4μW at 1 MS/s and 38μW at 10 MS/s with a supply rail of 1.2 V. These excellent performance features and the natural radiation hardness of the design, due to the thin gate oxide thickness of transistors, are very interesting for front-end electronics ICs of future hybrid-pixel detector systems.

  9. Advanced characterisation of organic matter in oil sands and tailings sands used for land reclamation by Fourier transform-ion cyclotron resonance-mass spectrometry (FT-ICR-MS)

    Science.gov (United States)

    Noah, M.; Vieth-Hillebrand, A.; Wilkes, H.

    2012-04-01

    subsequent separation into asphaltenes, aliphatic hydrocarbons, aromatic hydrocarbons, neutral nitrogen, sulphur, oxygen (NSO) compounds and carboxylic acids. The asphaltene fractions are analysed using pyrolysis-GC, all other fractions are analysed by GC-MS. Additionally Fourier transform-ion cyclotron resonance-mass spectrometry (FT-ICR-MS) is used to study the chemical composition of the samples on the molecular level using different ionisation methods.

  10. DFT, FT-IR, FT-Raman and vibrational studies of 3-methoxyphenyl boronic acid

    Science.gov (United States)

    Patil, N. R.; Hiremath, Sudhir M.; Hiremath, C. S.

    2018-05-01

    The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FT-IR and FT-Raman spectroscopic methods of 3-Methoxyphenyl boronic acid (3MPBA). FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1 and 40000-50 cm-1 respectively. The optimized geometric structure and vibrational wavenumbers of the title compound were searched by B3LYP hybrid density functional theory method with 6-311++G (d, p) basis set. The Selectedexperimentalbandswereassignedandcharacterizedonthebasisofthescaledtheoreticalwavenumbersby their potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. Finally, the predicted calculation results were applied to simulated FT-IR and FT-Raman spectra of the title compound, which show agreement with the observed spectra. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

  11. Label-free DNA hybridization detection and single base-mismatch discrimination using CE-ICP-MS assay.

    Science.gov (United States)

    Li, Yan; Sun, Shao-kai; Yang, Jia-lin; Jiang, Yan

    2011-12-07

    Detecting a specific DNA sequence and discriminating single base-mismatch is critical to clinical diagnosis, paternity testing, forensic sciences, food and drug industry, pathology, genetics, environmental monitoring, and anti-bioterrorism. To this end, capillary electrophoresis (CE) coupled with the inductively coupled plasma mass spectrometry (ICP-MS) method is developed using the displacing interaction between the target ssDNA and the competitor Hg(2+) for the first time. The thymine-rich capture ssDNA 1 is interacted with the competitor Hg(2+), forming an assembled complex in a hairpin-structure between the thymine bases arrangement at both sides of the capture ssDNA 1. In the presence of a target ssDNA with stronger affinity than that of the competitor Hg(2+), the energetically favorable hybridization between capture ssDNA 1 and the target ssDNA destroys the hairpin-structure and releases the competitor as free Hg(2+), which was then read out and accurately quantified by CE-ICP-MS assay. Under the optimal CE separation conditions, free Hg(2+) ions and its capture ssDNA 1 adduct were baseline separated and detected on-line by ICP-MS; the increased peak intensity of free Hg(2+) against the concentration of perfectly complementary target ssDNA was linear over the concentration range of 30-600 nmol L(-1) with a limit of detection of 8 nmol L(-1) (3s, n = 11) in the pre-incubated mixture containing 1 μmol L(-1) Hg(2+) and 0.2 μmol L(-1) capture ssDNA 1. This new assay method is simple in design since any target ssDNA binding can in principle result in free Hg(2+) release by 6-fold Hg(2+) signal amplification, avoiding oligonucleotide labeling or assistance by excess signal transducer and signal reporter to read out the target. Due to element-specific detection of ICP-MS in our assay procedure, the interference from the autofluorescence of substrata was eliminated.

  12. Hybrid Simulations of the Broadband Ground Motions for the 2008 MS8.0 Wenchuan, China, Earthquake

    Science.gov (United States)

    Yu, X.; Zhang, W.

    2012-12-01

    The Ms8.0 Wenchuan earthquake occurred on 12 May 2008 at 14:28 Beijing Time. It is the largest event happened in the mainland of China since the 1976, Mw7.6, Tangshan earthquake. Due to occur in the mountainous area, this great earthquake and the following thousands aftershocks also caused many other geological disasters, such as landslide, mud-rock flow and "quake lakes" which formed by landslide-induced reservoirs. These resulted in tremendous losses of life and property. Casualties numbered more than 80,000 people, and there were major economic losses. However, this earthquake is the first Ms 8 intraplate earthquake with good close fault strong motion coverage. Over four hundred strong motion stations of the National Strong Motion Observation Network System (NSMONS) recorded the mainshock. Twelve of them located within 20 km of the fault traces and another 33 stations located within 100 km. These observations, accompanying with the hundreds of GPS vectors and multiple ALOS INSAR images, provide an unprecedented opportunity to study the rupture process of such a great intraplate earthquake. In this study, we calculate broadband near-field ground motion synthetic waveforms of this great earthquake using a hybrid broadband ground-motion simulation methodology, which combines a deterministic approach at low frequencies (f < 1.0 Hz) with a theoretic Green's function calculation approach at high frequency ( ~ 10.0 Hz). The fault rupture is represented kinematically and incorporates spatial heterogeneity in slip, rupture speed, and rise time that were obtained by an inversion kinematic source model. At the same time, based on the aftershock data, we analyze the site effects for the near-field stations. Frequency-dependent site-amplification values for each station are calculated using genetic algorithms. For the calculation of the synthetic waveforms, at first, we carry out simulations using the hybrid methodology for the frequency up to 10.0 Hz. Then, we consider for

  13. Integrated quantitative and qualitative workflow for in vivo bioanalytical support in drug discovery using hybrid Q-TOF-MS.

    Science.gov (United States)

    Ranasinghe, Asoka; Ramanathan, Ragu; Jemal, Mohammed; D'Arienzo, Celia J; Humphreys, W Griffith; Olah, Timothy V

    2012-03-01

    UHPLC coupled with orthogonal acceleration hybrid quadrupole-TOF (Q-TOF)-MS is an emerging technique offering new strategies for the efficient screening of new chemical entities and related molecules at the early discovery stage within the pharmaceutical industry. In the first part of this article, we examine the main instrumental parameters that are critical for the integration of UHPLC-Q-TOF technology to existing bioanalytical workflows, in order to provide simultaneous quantitative and qualitative bioanalysis of samples generated following in vivo studies. Three modern Q-TOF mass spectrometers, including Bruker maXis™, Agilent 6540 and Sciex TripleTOF™ 5600, all interfaced with UHPLC systems, are evaluated in the second part of the article. The scope of this work is to demonstrate the potential of Q-TOF for the analysis of typical small molecules, therapeutic peptides (molecular weight <6000 Da), and enzymatically (i.e., trypsin, chymotrypsin and pepsin) cleaved peptides from larger proteins. This work focuses mainly on full-scan TOF data obtained under ESI conditions, the major mode of TOF operation in discovery bioanalytical research, where the compounds are selected based on their pharmacokinetic/pharmacodynamic behaviors using animal models prior to selecting a few desirable candidates for further development. Finally, important emerging TOF technologies that could potentially benefit bioanalytical research in the semi-quantification of metabolites without synthesized standards are discussed. Particularly, the utility of captive spray ionization coupled with TripleTOF 5600 was evaluated for improving sensitivity and providing normalized MS response for drugs and their metabolites. The workflow proposed compromises neither the efficiency, nor the quality of pharmacokinetic data in support of early drug discovery programs.

  14. Changes in the expression of N- and O-glycopeptides in patients with colorectal cancer and hepatocellular carcinoma quantified by full-MS scan FT-ICR and multiple reaction monitoring

    Czech Academy of Sciences Publication Activity Database

    Darebná, P.; Novák, Petr; Kučera, R.; Topolčan, O.; Sanda, M.; Goldman, R.; Pompach, Petr

    2017-01-01

    Roč. 153, SI (2017), s. 44-52 ISSN 1874-3919 Grant - others:Ministerstvo pro místní rozvoj(CZ) CZ2.16./3.1.00/24023 Institutional support: RVO:61388971 Keywords : Mass spectrometry * Glycomics * FT-ICR Subject RIV: EE - Microbiology, Virology OBOR OECD: Microbiology Impact factor: 3.914, year: 2016

  15. Fusion technology (FT)

    International Nuclear Information System (INIS)

    1978-01-01

    The annual report of tha fusion technology (FT) working group discusses the projects carried out by the participating institutes in the fields of 1) fuel injection and plasma heating, 2) magnetic field technology, and 3) systems investigations. (HK) [de

  16. IR, FT-ICR-MS studies on (1'S, 6'S)-1-cyclopropyl-7-(2,8-diazabicyclo[4.3.0] non-8-yl)-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride salt.

    Science.gov (United States)

    Lin, Zhiwei

    2014-01-01

    The infrared spectra of (1'S, 6'S)-1-cyclopropyl-7-(2,8-diazabicyclo[4.3.0] non-8-yl)-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride salt (CLF-HCl) were studied and compared with free base. Their fragmentation pathways were investigated using tandem mass spectrometric (MS/MS) techniques on Fourier-transform ion cyclotron resonance spectrum, and many characteristic fragment ions were found. Copyright © 2013 Elsevier B.V. All rights reserved.

  17. The effect of the shape of single, sub-ms voltage pulses on the rates of surface immobilization and hybridization of DNA

    International Nuclear Information System (INIS)

    Cabeca, R; Rodrigues, M; Chu, V; Conde, J P; Prazeres, D M F

    2009-01-01

    Electric fields generated by single square and sinusoidal voltage pulses with amplitudes below 2 V were used to assist the covalent immobilization of single-stranded, thiolated DNA probes, onto a chemically functionalized SiO 2 surface and to assist the specific hybridization of single-stranded DNA targets with immobilized complementary probes. The single-stranded immobilized DNA probes were either covalently immobilized (chemisorption) or electrostatically adsorbed (physisorption) to a chemically functionalized surface. Comparing the speed of electric field assisted immobilization and hybridization with the corresponding control reactions (without electric field), an increase of several orders of magnitude is observed, with the reaction timescaled down from 1 to 2 h to a range between 100 ns and 1 ms. The influence of the shape of the voltage pulse (square versus sinusoidal) and its duration were studied for both immobilization and hybridization reactions. The results show that pulsed electric fields are a useful tool to achieve temporal and spatial control of surface immobilization and hybridization reactions of DNA.

  18. Unambiguous metabolite identification in high-throughput metabolomics by hybrid 1D 1 H NMR/ESI MS 1 approach: Hybrid 1D 1 H NMR/ESI MS 1 metabolomics method

    Energy Technology Data Exchange (ETDEWEB)

    Walker, Lawrence R. [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland WA 99354 USA; Hoyt, David W. [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland WA 99354 USA; Walker, S. Michael [Department of Ecology and Evolutionary Biology, University of Kansas, Lawrence KS 66045 USA; Ward, Joy K. [Department of Ecology and Evolutionary Biology, University of Kansas, Lawrence KS 66045 USA; Nicora, Carrie D. [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland WA 99354 USA; Bingol, Kerem [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland WA 99354 USA

    2016-09-16

    We present a novel approach to improve accuracy of metabolite identification by combining direct infusion ESI MS1 with 1D 1H NMR spectroscopy. The new approach first applies standard 1D 1H NMR metabolite identification protocol by matching the chemical shift, J-coupling and intensity information of experimental NMR signals against the NMR signals of standard metabolites in metabolomics library. This generates a list of candidate metabolites. The list contains false positive and ambiguous identifications. Next, we constrained the list with the chemical formulas derived from high-resolution direct infusion ESI MS1 spectrum of the same sample. Detection of the signals of a metabolite both in NMR and MS significantly improves the confidence of identification and eliminates false positive identification. 1D 1H NMR and direct infusion ESI MS1 spectra of a sample can be acquired in parallel in several minutes. This is highly beneficial for rapid and accurate screening of hundreds of samples in high-throughput metabolomics studies. In order to make this approach practical, we developed a software tool, which is integrated to Chenomx NMR Suite. The approach is demonstrated on a model mixture, tomato and Arabidopsis thaliana metabolite extracts, and human urine.

  19. Unambiguous Metabolite Identification in High-Throughput Metabolomics by Hybrid 1H-NMR/ESI-MS1 Approach

    Energy Technology Data Exchange (ETDEWEB)

    2016-10-18

    The invention improves accuracy of metabolite identification by combining direct infusion ESI-MS with one-dimensional 1H-NMR spectroscopy. First, we apply a standard 1H-NMR metabolite identification protocol by matching the chemical shift, J-coupling and intensity information of experimental NMR signals against the NMR signals of standard metabolites in a metabolomics reference libraries. This generates a list of candidate metabolites. The list contains both false positive and ambiguous identifications. The software tool (the invention) takes the list of candidate metabolites, generated from NMRbased metabolite identification, and then calculates, for each of the candidate metabolites, the monoisotopic mass-tocharge (m/z) ratios for each commonly observed ion, fragment and adduct feature. These are then used to assign m/z ratios in experimental ESI-MS spectra of the same sample. Detection of the signals of a given metabolite in both NMR and MS spectra resolves the ambiguities, and therefore, significantly improves the confidence of the identification.

  20. A 10MS/s 8-bit charge-redistribution ADC for hybrid pixel applications in 65m CMOS

    CERN Document Server

    Kishishita, T; Krüger, H; Koch, M; Germic, L; Wermes, N

    2013-01-01

    The design and measurement results of an 8-bit SAR ADC, based on a charge-redistribution DAC, are presented. This ADC is characterized by superior power efficiency and small area, realized by employing a lateral metal–metal capacitor array and a dynamic two-stage comparator. To avoid the need for a highspeed clock and its associated power consumption, an asynchronous logic was implemented in a logic control cell. A test chip has been developed in a 65 nm CMOS technology, including eight ADC channels with different layout flavors of the capacitor array, a transimpedance amplifier as a signal input structure, a serializer, and a custom-made LVDS driver for data transmission. The integral (INL) and differential (DNL) nonlinearities are measured below 0.5 LSB and 0.8 LSB, respectively, for the best channel operating at a sampling frequency of 10 MS/s. The area occupies 40 μm 70 μm for one ADC channel. The power consumption is estimated as 4 μW at 1 MS/s and 38 μW at 10 MS/s with a supply rail of 1.2 V. Th...

  1. Pediatric MS

    Science.gov (United States)

    ... Pediatric MS Share this page Facebook Twitter Email Pediatric MS Pediatric MS Pediatric MS Support Pediatric Providers ... system through the Pediatric MS Support Group . Treating pediatric MS In 2018 the U.S. Food and Drug ...

  2. Analytical Method Details (MS): SE29_MS1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available SE29_MS1 LC-FT-ICR-MS ESI positive method 1 Agilent1100 HPLC (Agilent), LTQ-FT (The... (100mg) are solved in 300uL 80% methanol solution. 20uL sample is injected into HPLC after 0.2um membrane filter treatment. HPLC

  3. Hybrid inorganic-organic polymer electrolytes: synthesis, FT-Raman studies and conductivity of {l_brace}Zr[(CH{sub 2}CH{sub 2}O){sub 8.7}]{sub {rho}}/(LiClO{sub 4}){sub z}{r_brace}{sub n} network complexes

    Energy Technology Data Exchange (ETDEWEB)

    Di Noto, Vito; Zago, Vanni; Biscazzo, Simone; Vittadello, Michele

    2003-01-15

    This paper describes the synthesis and characterization of three-dimensional hybrid inorganic-organic networks prepared by a polycondensation reaction between Zr(O(CH{sub 2}){sub 3}CH{sub 3}){sub 4} and polyethylene glycol 400 (PEG400). Eleven hybrid networks doped with varying concentrations of LiClO{sub 4} salt were prepared. On the basis of analytical data and FT-Raman studies it was concluded that these polymer electrolytes consist of inorganic-organic networks with zirconium atoms bonded together by PEG400 bridges. These polymers are transparent with a solid rubber consistency and are very stable under inert atmosphere. Scanning electron microscopy revealed a smooth glassy surface. X-ray fluorescence microanalysis with energy dispersive spectroscopy demonstrated that all the constituent elements are homogeneously distributed in the materials. Thermogravimetric measurements revealed that these materials are thermally stable up to 262 deg. C. Differential Scanning Calorimetry measurements indicated that the glass transition temperature T{sub g} of these inorganic-organic hybrids varies from -43 to -15 deg. C with increasing LiClO{sub 4} concentration. FT-Raman investigations revealed the TGT (T=trans, G=gauche) conformation of polyether chains and allowed characterization of the types of ion-ion and ion-polymer host interactions in the bulk materials. The conductivity of the materials at different temperatures was determined by impedance spectroscopy over the 20 Hz-1 MHz frequency range. Results indicated that the materials conduct ionically and that their ionic conductivity is strongly influenced by the segmental motion of the polymer network and the type of ionic species distributed in the bulk material. Finally, it is to be highlighted that the hybrid network with a n{sub Li}/n{sub O} molar ratio of 0.0223 shows a conductivity of ca. 1x10{sup -5} S cm{sup -1} at 40 deg. C.

  4. Introduction of a 20 kHz Nd:YVO4 laser into a hybrid quadrupole time-of-flight mass spectrometer for MALDI-MS imaging.

    Science.gov (United States)

    Trim, Paul J; Djidja, Marie-Claude; Atkinson, Sally J; Oakes, Keith; Cole, Laura M; Anderson, David M G; Hart, Philippa J; Francese, Simona; Clench, Malcolm R

    2010-08-01

    A commercial hybrid quadrupole time-of-flight mass spectrometer has been modified for high-speed matrix-assisted laser desorption ionisation (MALDI) imaging using a short-pulse optical technology Nd:YVO(4) laser. The laser operating in frequency-tripled mode (lambda = 355 nm) is capable of delivering 1.5-ns pulses of energy at up to 8 microJ at 5-10 kHz and 3 microJ at 20 kHz. Experiments to improve beam homogeneity and reduce laser speckle by mechanical vibration of the fibre-optic laser delivery system are reported along with data from trial and tissue imaging experiments using the modified instrument. The laser appeared to yield best results for MALDI-MS imaging experiments when operating at repetition rates 5-10 kHz. Combining this with raster imaging allowed images of rat brain sections to be recorded in 37 min. Similarly, images of the distribution of peptides in "on-tissue" digest experiments from tumour tissues were recorded in 1 h and 30 min rather than the 8-h acquisition time previously used. A brief investigation of targeted protein analysis/imaging by multiple reaction monitoring experiments "on-tissue" is reported. A total of 26 transitions were recorded over a 3-s cycle time and images of abundant proteins were successfully recorded.

  5. Characterization of anthocyanins in the hybrid progenies derived from Iris dichotoma and I. domestica by HPLC-DAD-ESI/MS analysis.

    Science.gov (United States)

    Xu, Wenji; Luo, Gangjun; Yu, Fengyang; Jia, Qingxiang; Zheng, Yang; Bi, Xiaoying; Lei, Jiajun

    2018-06-01

    Iris dichotoma with different flower colors and I. domestica are beardless wild irises belonging to the family Iridaceae that bloom in the summer and have long flowering periods. In this study, we collected three accessions of I. dichotoma with violet, yellow, and white flowers, respectively, in China, and crossed them with I. domestica individuals. The flower color of the hybrids derived from these crosses was categorized into eight groups: violet, purple, brown, orange, red, pink, yellow, and white. From this population, 45 individuals were selected for analysis, and their fully expanded inner and outer perianths were harvested for extraction of anthocyanins. Using high-performance liquid chromatography-mass spectrometry (HPLC-MS) analysis, 29 anthocyanins were identified by comparing MS and UV-visible spectra and elution order based on published data and guidelines. The 29 anthocyanins were classified into six groups: non-acylated glycosides (3RG, 3RG5G), acetylglycosides (3acRG5G), p-coumaroylglycosides (3pCRG, 3pCRG5G), caffeoylglycosides (3CRG5G), feruloylglycosides (3feRG, 3feRG5G), and acetyl-(p-coumaroyl) glycosides (3ac-pCRG5G). Acylated anthocyanin contents were considerably higher than non-acylated anthocyanin contents in the individuals evaluated, regardless of flower color, except in the yellow-flowered I. dichotoma and its yellow-flowered progeny. We found ten anthocyanins derived from pelargonidin, including pelargonidin 3-O-(caffeoyl)rutinoside-5-O-glucoside (Pg3CRG5G), pelargonidin 3-O-(feruloyl)rutinoside-5-O-glucoside (Pg3feRG5G), and pelargonidin 3-O-(feruloyl)rutinoside (Pg3feRG), that have not yet been reported in other Iris species. Moreover, delphinidin 3-O-(feruloyl) rutinoside-5-O-glucoside (Dp3feRG5G), and delphinidin 3-O-(feruloyl)rutinoside (Dp3feRG) were also characterized for the first time in Iris. Two to five major anthocyanins were detected in the petals of the violet and purple groups, whereas those of the brown group

  6. Construction of a multicontrol sterility system for a maize male-sterile line and hybrid seed production based on the ZmMs7 gene encoding a PHD-finger transcription factor.

    Science.gov (United States)

    Zhang, Danfeng; Wu, Suowei; An, Xueli; Xie, Ke; Dong, Zhenying; Zhou, Yan; Xu, Liwen; Fang, Wen; Liu, Shensi; Liu, Shuangshuang; Zhu, Taotao; Li, Jinping; Rao, Liqun; Zhao, Jiuran; Wan, Xiangyuan

    2018-02-01

    Although hundreds of genetic male sterility (GMS) mutants have been identified in maize, few are commercially used due to a lack of effective methods to produce large quantities of pure male-sterile seeds. Here, we develop a multicontrol sterility (MCS) system based on the maize male sterility 7 (ms7) mutant and its wild-type Zea mays Male sterility 7 (ZmMs7) gene via a transgenic strategy, leading to the utilization of GMS in hybrid seed production. ZmMs7 is isolated by a map-based cloning approach and encodes a PHD-finger transcription factor orthologous to rice PTC1 and Arabidopsis MS1. The MCS transgenic maintainer lines are developed based on the ms7-6007 mutant transformed with MCS constructs containing the (i) ZmMs7 gene to restore fertility, (ii) α-amylase gene ZmAA and/or (iii) DNA adenine methylase gene Dam to devitalize transgenic pollen, (iv) red fluorescence protein gene DsRed2 or mCherry to mark transgenic seeds and (v) herbicide-resistant gene Bar for transgenic seed selection. Self-pollination of the MCS transgenic maintainer line produces transgenic red fluorescent seeds and nontransgenic normal colour seeds at a 1:1 ratio. Among them, all the fluorescent seeds are male fertile, but the seeds with a normal colour are male sterile. Cross-pollination of the transgenic plants to male-sterile plants propagates male-sterile seeds with high purity. Moreover, the transgene transmission rate through pollen of transgenic plants harbouring two pollen-disrupted genes is lower than that containing one pollen-disrupted gene. The MCS system has great potential to enhance the efficiency of maize male-sterile line propagation and commercial hybrid seed production. © 2017 The Authors. Plant Biotechnology Journal published by Society for Experimental Biology and The Association of Applied Biologists and John Wiley & Sons Ltd.

  7. Improved sensitivity of ochratoxin A analysis in coffee using high-performance liquid chromatography with hybrid triple quadrupole-linear ion trap mass spectrometry (LC-QqQLIT-MS/MS).

    Science.gov (United States)

    Kokina, Aija; Pugajeva, Iveta; Bartkevics, Vadims

    2016-01-01

    A novel and sensitive method utilising high-performance liquid chromatography coupled to triple quadrupole-linear ion trap mass spectrometry (LC-QqQLIT-MS/MS) was developed in order to analyse the content of ochratoxin A (OTA) in coffee samples. The introduction of the triple-stage MS scanning mode (MS(3)) has been shown to increase greatly sensitivity and selectivity by eliminating the high chromatographic baseline caused by interference of complex coffee matrices. The analysis included the sample preparation procedure involving extraction of OTA using a methanol-water mixture and clean-up by immunoaffinity columns and detection using the MS(3) scanning mode of LC-QqQLIT-MS/MS. The proposed method offered a good linear correlation (r(2) > 0.998), excellent precision (RSD coffee beans and espresso beverages was 0.010 and 0.003 µg kg(-1), respectively. The developed procedure was compared with traditional methods employing liquid chromatography coupled to fluorescent and tandem quadrupole detectors in conjunction with QuEChERS and solid-phase extraction. The proposed method was successfully applied to the determination of OTA in 15 samples of coffee beans and in 15 samples of espresso coffee beverages obtained from the Latvian market. OTA was found in 10 samples of coffee beans and in two samples of espresso in the ranges of 0.018-1.80 µg kg(-1) and 0.020-0.440 µg l(-1), respectively. No samples exceeded the maximum permitted level of OTA in the European Union (5.0 µg kg(-1)).

  8. SWiFT Software Quality Assurance Plan.

    Energy Technology Data Exchange (ETDEWEB)

    Berg, Jonathan Charles [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-01-01

    This document describes the software development practice areas and processes which contribute to the ability of SWiFT software developers to provide quality software. These processes are designed to satisfy the requirements set forth by the Sandia Software Quality Assurance Program (SSQAP). APPROVALS SWiFT Software Quality Assurance Plan (SAND2016-0765) approved by: Department Manager SWiFT Site Lead Dave Minster (6121) Date Jonathan White (6121) Date SWiFT Controls Engineer Jonathan Berg (6121) Date CHANGE HISTORY Issue Date Originator(s) Description A 2016/01/27 Jon Berg (06121) Initial release of the SWiFT Software Quality Assurance Plan

  9. Forankring af kvarterløft

    DEFF Research Database (Denmark)

    Mazanti, B.

    Kvarterløft er et offentligt initiativ, der har til formål at forbedre sociale, bygningsmæssige og andre forhold i en afgrænset bydel. Kvarterløft er per definition tidsbegrænset til fem eller syv år. Mens et kvarterløft står på, er der ofte en mængde og mangfoldighed af aktiviteter og projekter....

  10. Combined use of liquid chromatography-hybrid quadrupole time-of-flight mass spectrometry (LC-QTOF-MS) and high performance liquid chromatography with photodiode array detector (HPLC-DAD) in systematic toxicological analysis.

    Science.gov (United States)

    Broecker, Sebastian; Pragst, Fritz; Bakdash, Abdulsallam; Herre, Sieglinde; Tsokos, Michael

    2011-10-10

    Time of flight mass spectrometry provides new possibilities of substance identification by determination of the molecular formula from accurate molecular mass and isotope pattern. However, the huge number of possible isomers requires additional evidence. As a suitable way for routine performance of systematic toxicological analysis, a method for combined use of liquid chromatography-hybrid quadrupole time-of-flight mass spectrometry (LC-QTOF-MS) and high performance liquid chromatography with diode array detector (HPLC-DAD) was developed and applied to blood samples from 77 death cases. The blood samples were prepared by extraction with CH(2)Cl(2) and by protein precipitation with acetonitrile (1:4 (v/v)). The evaporated extracts were reconstituted in 35% acetonitril/0.1% formic acid/H(2)O and aliquots were injected for analysis by LC-QTOF-MS (Agilent 6530) and HPLC-DAD (Agilent 1200). A valve switching system enabled simultaneous operation of both separated chromatographic lines under their respective optimal conditions using the same autosampler. The ESI-QTOF-MS instrument was run in data dependent acquisition mode with switching between MS and MS/MS (cycle time 1.1s) and measuring the full mass spectra and the collision induced dissociation (CID) fragment spectra of all essential [M+H](+) ions. Libraries of accurate mass CID spectra (~2500 substances) and of DAD-UV spectra (~3300 substances) of the authors were used for substance identification. The application of this procedure is demonstrated in detail at four examples with multiple drug intake or administration. In the 77 cases altogether 198 substances were identified (87 by DAD and 195 by QTOF-MS) with a frequency between 1 and 20. In practical application, the sample preparation proved to be suitable for both techniques and for a wide variety of substances with different polarity. The automatic performance of the measurements was efficient and robust. Mutual confirmation, decrease of false positive and

  11. FT overexpression induces precocious flowering and normal reproductive development in Eucalyptus.

    Science.gov (United States)

    Klocko, Amy L; Ma, Cathleen; Robertson, Sarah; Esfandiari, Elahe; Nilsson, Ove; Strauss, Steven H

    2016-02-01

    Eucalyptus trees are among the most important species for industrial forestry worldwide. However, as with most forest trees, flowering does not begin for one to several years after planting which can limit the rate of conventional and molecular breeding. To speed flowering, we transformed a Eucalyptus grandis × urophylla hybrid (SP7) with a variety of constructs that enable overexpression of FLOWERING LOCUS T (FT). We found that FT expression led to very early flowering, with events showing floral buds within 1-5 months of transplanting to the glasshouse. The most rapid flowering was observed when the cauliflower mosaic virus 35S promoter was used to drive the Arabidopsis thaliana FT gene (AtFT). Early flowering was also observed with AtFT overexpression from a 409S ubiquitin promoter and under heat induction conditions with Populus trichocarpa FT1 (PtFT1) under control of a heat-shock promoter. Early flowering trees grew robustly, but exhibited a highly branched phenotype compared to the strong apical dominance of nonflowering transgenic and control trees. AtFT-induced flowers were morphologically normal and produced viable pollen grains and viable self- and cross-pollinated seeds. Many self-seedlings inherited AtFT and flowered early. FT overexpression-induced flowering in Eucalyptus may be a valuable means for accelerating breeding and genetic studies as the transgene can be easily segregated away in progeny, restoring normal growth and form. © 2015 Society for Experimental Biology, Association of Applied Biologists and John Wiley & Sons Ltd.

  12. Near-wall effects in improved plasma confinement regimes in tokamak FT-2

    International Nuclear Information System (INIS)

    Budnikov, V.N.; D'yachenko, V.V.; Esipov, L.A.

    1997-01-01

    Transition to the regime of improved plasma confinement (H-mode) revealed in experiments on low hybrid heating in tokamak ft-2 is analyzed. Main attention is paid to processes, taking place in near-wall region. The data are correlated with results of experiments in large tokamaks

  13. Evaluation of Fungal Deterioration in Liquidambar orientalis Mill. heartwood by FT-IR and light microscopy.

    Science.gov (United States)

    Nural Yilgor; Dilek Dogu; Roderquita Moore; Evren Terzi; S. Nami Kartal

    2013-01-01

    The chemical and morphological changes in heartwood specimens of Liquidambar orientalis Mill. caused by the white-rot fungus Trametes versicolor and the brown-rot fungi Tyromyces palustris and Gloeophyllum trabeum were studied by wet chemistry, FT-IR, GC-MS analyses, and photo-...

  14. Kerr geometry in f(T) gravity

    Energy Technology Data Exchange (ETDEWEB)

    Bejarano, Cecilia; Guzman, Maria Jose [Instituto de Astronomia y Fisica del Espacio (IAFE, CONICET-UBA), Buenos Aires (Argentina); Ferraro, Rafael [Instituto de Astronomia y Fisica del Espacio (IAFE, CONICET-UBA), Buenos Aires (Argentina); Universidad de Buenos Aires, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina)

    2015-02-01

    Null tetrads are shown to be a valuable tool in teleparallel theories of modified gravity. We use them to prove that Kerr geometry remains a solution for a wide family of f(T) theories of gravity. (orig.)

  15. Kerr geometry in f(T) gravity

    International Nuclear Information System (INIS)

    Bejarano, Cecilia; Guzman, Maria Jose; Ferraro, Rafael

    2015-01-01

    Null tetrads are shown to be a valuable tool in teleparallel theories of modified gravity. We use them to prove that Kerr geometry remains a solution for a wide family of f(T) theories of gravity. (orig.)

  16. Development of realtime monitoring technology for laser photoreaction product - Development of glow discharge-mass spectrometry (GD-MS) hybrid techniques for trace analysis of refractory elements

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Chun [Kyungnam University, Masan (Korea); Kim, Ha Suck [Seoul National University, Seoul (Korea); Kim, Hyo Jin [Dongduk Women' s University, Seoul (Korea)

    2000-04-01

    This research is focusing on development of hybrid techniques of glow discharge-mass spectrometry for the trace analysis of refractory elements. At first, we developed a glow discharge(GD) ionization cell and its characteristics was investigated. The new GD cell was designed based on direct current hollow cathode glow discharge and it is used for quadrupole mass analyzer and time-of-flight mass analyzer. Currently, GD-quadrupole mass spectrometry is working for the analysis of refractory elements. The experimental results show relatively good for trace analysis. In addition, ion mobile spectrometry using plasma and liquid discharge technique were investigated for the analysis of refractory elements and both techniques need more investigation to deduce the their usefulness. 30 refs., 67 figs., 4 tabs. (Author)

  17. Sandia SWiFT Wind Turbine Manual.

    Energy Technology Data Exchange (ETDEWEB)

    White, Jonathan; LeBlanc, Bruce Philip; Berg, Jonathan Charles; Bryant, Joshua; Johnson, Wesley D.; Paquette, Joshua

    2016-01-01

    The Scaled Wind Farm Technology (SWiFT) facility, operated by Sandia National Laboratories for the U.S. Department of Energy's Wind and Water Power Program, is a wind energy research site with multiple wind turbines scaled for the experimental study of wake dynamics, advanced rotor development, turbine control, and advanced sensing for production-scale wind farms. The SWiFT site currently includes three variable-speed, pitch-regulated, three-bladed wind turbines. The six volumes of this manual provide a detailed description of the SWiFT wind turbines, including their operation and user interfaces, electrical and mechanical systems, assembly and commissioning procedures, and safety systems. Further dissemination only as authorized to U.S. Government agencies and their contractors; other requests shall be approved by the originating facility or higher DOE programmatic authority. 111 UNCLASSIFIED UNLIMITED RELEASE Sandia SWiFT Wind Turbine Manual (SAND2016-0746 ) approved by: Department Manager SWiFT Site Lead Dave Minster (6121) Date Jonathan White (6121) Date SWiFT Site Supervisor Dave Mitchell (6121) Date Note: Document revision logs are found after the title page of each volume of this manual. iv

  18. A novel approach to the quantitative detection of anabolic steroids in bovine muscle tissue by means of a hybrid quadrupole time-of-flight-mass spectrometry instrument.

    Science.gov (United States)

    Bussche, Julie Vanden; Decloedt, Anneleen; Van Meulebroek, Lieven; De Clercq, Nathalie; Lock, Stephen; Stahl-Zeng, Jianru; Vanhaecke, Lynn

    2014-09-19

    In recent years, the analysis of veterinary drugs and growth-promoting agents has shifted from target-oriented procedures, mainly based on liquid chromatography coupled to triple-quadrupole mass spectrometry (LC-QqQ-MS), towards accurate mass full scan MS (such as Time-of-Flight (ToF) and Fourier Transform (FT)-MS). In this study, the performance of a hybrid analysis instrument (i.e. UHPLC-QuadrupoleTime-of-Flight-MS (QqToF-MS)), able to exploit both full scan HR and MS/MS capabilities within a single analytical platform, was evaluated for confirmatory analysis of anabolic steroids (gestagens, estrogens including stilbenes and androgens) in meat. The validation data was compared to previously obtained results (CD 2002/657/EC) for QqQ-MS and single stage Orbitrap-MS. Additionally, a fractional factorial design was used to shorten and optimize the sample extraction. Validation according to CD 2002/657/EC demonstrated that steroid analysis using QqToF has a higher competing value towards QqQ-MS in terms of selectivity/specificity, compared to single stage Orbitrap-MS. While providing excellent linearity, based on lack-of-fit calculations (F-test, α=0.05 for all steroids except 17β-ethinylestradiol: α=0.01), the sensitivity of QqToF-MS proved for 61.8% and 85.3% of the compounds more sensitive compared to QqQ-MS and Orbitrap-MS, respectively. Indeed, the CCα values, obtained upon ToF-MS/MS detection, ranged from 0.02 to 1.74μgkg(-1) for the 34 anabolic steroids, while for QqQ-MS and Orbitrap-MS values ranged from 0.04 to 0.88μgkg(-1) and from 0.07 to 2.50μgkg(-1), respectively. Using QqToF-MS and QqQ-MS, adequate precision was obtained as relative standard deviations for repeatability and within-laboratory reproducibility, were below 20%. In case of Orbitrap-MS, some compounds (i.e. some estrogens) displayed poor precision, which was possibly caused by some lack of sensitivity at lower concentrations and the absence of MRM-like experiments. Overall, it can be

  19. Biochemical applications of FT-IR spectroscopy

    NARCIS (Netherlands)

    Pistorius, A.M.A.

    1996-01-01

    This thesis describes the use of (FT-)IR spectroscopy in general biochemical research. In chapter 3, IR spectroscopy is used in the quantitation of residual detergent after reconstitution of an integral membrane protein in a pre-defined lipid matrix. This chapter discusses the choice of the

  20. Quantitative gas analysis with FT-IR

    DEFF Research Database (Denmark)

    Bak, J.; Larsen, A.

    1995-01-01

    Calibration spectra of CO in the 2.38-5100 ppm concentration range (22 spectra) have been measured with a spectral resolution of 4 cm(-1), in the mid-IR (2186-2001 cm(-1)) region, with a Fourier transform infrared (FT-IR) instrument. The multivariate calibration method partial least-squares (PLS1...

  1. FT 3 Flight Test Cards for Export

    Science.gov (United States)

    Marston, Michael L.

    2015-01-01

    These flight test cards will be made available to stakeholders who participated in FT3. NASA entered into the relationship with our stakeholders, including the FAA, to develop requirements that will lead to routine flights of unmanned aircraft systems flying in the national airspace system.

  2. Energy profile, spectroscopic (FT-IR, FT-Raman and FT-NMR) and DFT studies of 4-bromoisophthalic acid

    Science.gov (United States)

    Arjunan, V.; Thirunarayanan, S.; Mohan, S.

    2018-04-01

    The stable conformer of 4-bromoisophthalic acid (BIPA) has been identified by potential energy profile analysis. All the structural parameters of 4-bromoisophthalic acid are determined by B3LYP method with 6-311++G**, 6-31G** and cc-pVTZ basis sets. The fundamental vibrations are analysed with the use of FT-IR (4000-400 cm-1) and FT-Raman (4000-100 cm-1) spectra. The harmonic vibrational frequencies are theoretically calculated and compared with experimental FTIR and FT-Raman frequencies. The 1H and 13C NMR spectra have been analysed and compared with theoretical 1H and 13C NMR chemical shifts calculated by gauge independent atomic orbital (GIAO) method. The electronic properties, such as HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies are determined by B3LYP/cc-pVTZ method. The electron density distribution and site of chemical reactivity of BIPA molecule have been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP). Stability of the molecules arising from hyperconjugative interactions, charge delocalizations have been analysed by using natural bond orbital (NBO) analysis. The thermodynamic properties and atomic natural charges of the compound are analysed and the reactive sites of the molecule are identified. The global and local reactivity descriptors are evaluated to analyse the chemical reactivity and site selectivity of molecule through Fukui functions.

  3. Dendranthema grandiflorum, a hybrid ornamental plant, is a source of larvicidal compounds against Aedes aegypti larvae

    Directory of Open Access Journals (Sweden)

    Kassia C.V.W. Spindola

    Full Text Available Abstract In hybrid cultivated form, Dendranthema grandiflorum (Ramat. Kitam., Asteraceae, flowers (Chrysanthemum morifolium Ramat. were utilized in the production of extracts, which were analyzed for larvicidal activity against Aedes aegypti third instar larvae. Methanol and dichloromethane extracts showed LC50 values of 5.02 and 5.93 ppm, respectively. Using GC–MS, phytochemical analyses of the dichloromethane extract showed the presence of triterpenoids and fatty acids, while flavonoids and caffeoylquinic acids were shown to occur in the methanol extract by ESI Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (ESI-FT-ICR-MS. Triterpenoids and fatty acids are well known insecticidal compounds. From this study, it can be concluded that D. grandiflorum grown for floriculture, as an agribusiness, can have additional applications as raw material for the production of insecticidal products.

  4. Detection of metanil yellow contamination in turmeric using FT-Raman and FT-IR spectroscopy

    Science.gov (United States)

    Dhakal, Sagar; Chao, Kuanglin; Qin, Jianwei; Kim, Moon; Schmidt, Walter; Chan, Dian

    2016-05-01

    Turmeric is well known for its medicinal value and is often used in Asian cuisine. Economically motivated contamination of turmeric by chemicals such as metanil yellow has been repeatedly reported. Although traditional technologies can detect such contaminants in food, high operational costs and operational complexities have limited their use to the laboratory. This study used Fourier Transform Raman Spectroscopy (FT-Raman) and Fourier Transform - Infrared Spectroscopy (FT-IR) to identify metanil yellow contamination in turmeric powder. Mixtures of metanil yellow in turmeric were prepared at concentrations of 30%, 25%, 20%, 15%, 10%, 5%, 1% and 0.01% (w/w). The FT-Raman and FT-IR spectral signal of pure turmeric powder, pure metanil yellow powder and the 8 sample mixtures were obtained and analyzed independently to identify metanil yellow contamination in turmeric. The results show that FT-Raman spectroscopy and FT-IR spectroscopy can detect metanil yellow mixed with turmeric at concentrations as low as 1% and 5%, respectively, and may be useful for non-destructive detection of adulterated turmeric powder.

  5. An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone

    Directory of Open Access Journals (Sweden)

    Tibebe Lemma

    2017-12-01

    Full Text Available We have studied the Fourier Transform Infrared (FT-IR and the Fourier transform Raman (FT-Raman spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT with a B3LYP/6-31G (d, p level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra.

  6. Energy balance in the ohmically heated FT

    International Nuclear Information System (INIS)

    Bartiromo, R.; Brusati, M.; Cilloco, F.

    1981-01-01

    A typical discharge in the FT Tokamak at 60 kG has been studied in detail in order to derive the power balance between the ohmic input and the plasma losses. Impurity and radiation losses together with ion and electron energy balance are discussed. A power transport term for electrons is derived which is ascribed to anomalous thermal conduction. This resulting thermal transport is compared with those derived from different proposed scalings

  7. Borgerdeltagelse i kvarterløft

    DEFF Research Database (Denmark)

    Larsen, Jacob Norvig

    Rapporten handler om borgerdeltagelse i den første fase af de syv første kvarterløft. Det vil sige det første ca. halvandet år, hvor kvarterløftorganisationen skulle på plads, borgerne skulle mobiliseres og deres idéer og ønsker bringes frem og omsættes til kvarterplaner. Datagrundlaget for analy...

  8. Cosmography in f(T) gravity

    International Nuclear Information System (INIS)

    Capozziello, S.; Cardone, V. F.; Farajollahi, H.; Ravanpak, A.

    2011-01-01

    Based only on the assumption that the Universe is homogenous and isotropic on large scales, cosmography is an ideal tool to investigate the cosmic expansion history in an almost model-independent way. Fitting the data on the luminosity distance and baryon acoustic oscillations allows to determine the confidence ranges for the cosmographic parameters hence giving some quantitative constraints that at whatever theory has to fulfill. As an application, we consider here the case of teleparallel gravity also referred to as f(T) gravity. To this end, we first work out analytical expressions to express the present day values of f(T) derivatives as a function of the cosmographic parameters, which hold under quite general and physically motivated conditions. We then use the constraints coming from cosmography to find out the confidence ranges for f(T) derivatives up to the fifth order and show how these can be used to check the viability of given teleparallel gravity models without the need to explicitly solve the second order dynamic equations.

  9. Surface-Induced Dissociation of Protein Complexes in a Hybrid Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Jing; Zhou, Mowei; Gilbert, Joshua D.; Wolff, Jeremy J.; Somogyi, Árpád; Pedder, Randall E.; Quintyn, Royston S.; Morrison, Lindsay J.; Easterling, Michael L.; Paša-Tolić, Ljiljana; Wysocki, Vicki H.

    2017-01-03

    Mass spectrometry continues to develop as a valuable tool in the analysis of proteins and protein complexes. In protein complex mass spectrometry studies, surface-induced dissociation (SID) has been successfully applied in quadrupole time-of-flight (Q-TOF) instruments. SID provides structural information on non-covalent protein complexes that is complementary to other techniques. However, the mass resolution of Q-TOF instruments can limit the information that can be obtained for protein complexes by SID. Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) provides ultrahigh resolution and ultrahigh mass accuracy measurements. In this study, an SID device was designed and successfully installed in a hybrid FT-ICR instrument in place of the standard gas collision cell. The SID-FT-ICR platform has been tested with several protein complex systems (homooligomers, a heterooligomer, and a protein-ligand complex, ranging from 53 kDa to 85 kDa), and the results are consistent with data previously acquired on Q-TOF platforms, matching predictions from known protein interface information. SID fragments with the same m/z but different charge states are well-resolved based on distinct spacing between adjacent isotope peaks, and the addition of metal cations and ligands can also be isotopically resolved with the ultrahigh mass resolution available in FT-ICR.

  10. Effect of hypoproteinemia (HP) upon FT4 and FT3 by kinetic radioligandassay (RLA)

    International Nuclear Information System (INIS)

    Bottger, I.G.; Schneck, H.J.

    1985-01-01

    HP, especially hypoalbuminemia (HA), has been associated with false low FT4 by RLA, predominantly of the analogue tracer type. Based upon previous more favourable findings in severe nonthyroidal illness (NTI), this study was designed to study this problem in more detail. Two groups of patients with severe NTI (polytrauma) were selected on the basis of their total serum protein (TSP) concentration and studied during intensive-care. Group I: N = 25, TSP 5.9 g/dl (6.0 - 7.7), A/G: 1.5, sera: N = 76. I and II: low-dose heparin (i.v. 5000 U/24 h), non-detectable in the periphery. The RLA kits used were: FT4/T4 and FT3/T3 (kinetic two-tube), and TBG, Corning Medical, rT3, Serono, TSH, Henning-Berlin, TSP/electrophoresis standard technique. The findings indicate: 1. Typical findings for follow-up of severe NTI; 2. No detection of a significant effect of HP/HA upon these RLAs for FT4 and FT3; and 3. The inter-group differences are most likely due to more severe NT1 in I (R/sub x/, A/G, rT3)

  11. STS-33 crewmembers on KSC LC Pad 39B 195 ft level with OV-103 in background

    Science.gov (United States)

    1990-01-01

    STS-33 crewmembers, wearing launch and entry suit (LES), take a break from training activities to pose for group portrait in front of Discovery, Orbiter Vehicle (OV) 103, at the 195 ft level elevator entrance at Kennedy Space Center (KSC) Launch Complex (LC) Pad 39B. Left to right are Pilot John E. Blaha, Mission Specialist (MS) Kathryn C. Thornton, MS Manley L. Carter, Jr, Commander Frederick D. Gregory, and MS F. Story Musgrave. Visible in the background is the catwalk to OV-103's side hatch.

  12. Development of F.T. Raman Spectroscopy

    Science.gov (United States)

    1989-06-19

    Virginia, 22217 5000, U.S.A*.ELMNNO NONOACSINN. End of Year Report on the contract 2 PERSONAL AU7I40R(S) P.J. Hda and M. Fl cm 3a TYPE OF REPORT 13b. TIME...to do, have .- considerable progress. The area in which we have .ated involves the zeolites. We have sorbed pyridine tc .- of -eolites ( acidic and...react-ion using F.T. Raman methods and then to eX.plore rmechaniszzs, types of acid sites involved and the role o.: temperature. -:olla-’-rators

  13. Development of modified FT (MFT) process

    Energy Technology Data Exchange (ETDEWEB)

    Jinglai Zhou; Zhixin Zhang; Wenjie Shen [Institute of Coal Chemistry, Taiyuan (China)] [and others

    1995-12-31

    Two-Stage Modified FT (MFT) process has been developed for producing high-octane gasoline from coal-based syngas. The main R&D are focused on the development of catalysts and technologies process. Duration tests were finished in the single-tube reactor, pilot plant (100T/Y), and industrial demonstration plant (2000T/Y). A series of satisfactory results has been obtained in terms of operating reliability of equipments, performance of catalysts, purification of coal - based syngas, optimum operating conditions, properties of gasoline and economics etc. Further scaling - up commercial plant is being considered.

  14. Constraining f(T) teleparallel gravity by big bang nucleosynthesis. f(T) cosmology and BBN

    Energy Technology Data Exchange (ETDEWEB)

    Capozziello, S. [Universita di Napoli ' ' Federico II' ' , Complesso Universitario di Monte Sant' Angelo, Dipartimento di Fisica ' ' E. Pancini' ' , Napoli (Italy); Istituto Nazionale di Fisica Nucleare (INFN), Sezione di Napoli (Italy); Gran Sasso Science Institute, L' Aquila (Italy); Lambiase, G. [University of Salerno, Dipartimento di Fisica E.R. Cainaiello, Fisciano (Italy); INFN, Gruppo Collegato di Salerno, Sezione di Napoli, Fisciano (Italy); Saridakis, E.N. [National Technical University of Athens, Department of Physics, Athens (Greece); Baylor University, CASPER, Physics Department, Waco, TX (United States)

    2017-09-15

    We use Big Bang Nucleosynthesis (BBN) observational data on the primordial abundance of light elements to constrain f(T) gravity. The three most studied viable f(T) models, namely the power law, the exponential and the square-root exponential are considered, and the BBN bounds are adopted in order to extract constraints on their free parameters. For the power-law model, we find that the constraints are in agreement with those obtained using late-time cosmological data. For the exponential and the square-root exponential models, we show that for reliable regions of parameters space they always satisfy the BBN bounds. We conclude that viable f(T) models can successfully satisfy the BBN constraints. (orig.)

  15. Constraining f(T) teleparallel gravity by big bang nucleosynthesis. f(T) cosmology and BBN

    International Nuclear Information System (INIS)

    Capozziello, S.; Lambiase, G.; Saridakis, E.N.

    2017-01-01

    We use Big Bang Nucleosynthesis (BBN) observational data on the primordial abundance of light elements to constrain f(T) gravity. The three most studied viable f(T) models, namely the power law, the exponential and the square-root exponential are considered, and the BBN bounds are adopted in order to extract constraints on their free parameters. For the power-law model, we find that the constraints are in agreement with those obtained using late-time cosmological data. For the exponential and the square-root exponential models, we show that for reliable regions of parameters space they always satisfy the BBN bounds. We conclude that viable f(T) models can successfully satisfy the BBN constraints. (orig.)

  16. FT-IR, FT-Raman and UV-visible spectra of potassium 3-furoyltrifluoroborate salt

    Science.gov (United States)

    Iramain, Maximiliano A.; Davies, Lilian; Brandán, Silvia Antonia

    2018-04-01

    The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV-Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV-visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the Ksbnd O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A'+ 13 A″ were completely assigned and their force constants are also reported.

  17. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Area Donate Donate Search v What Is MS? Definition of MS What Causes MS? Who Gets MS? ... Support Personal Stories d What Is MS? d Definition of MS Myelin Immune-Mediated Disease T Cells ...

  18. The evaluation of free thyroid hormones (FT4 and FT3) in the routine diagnosis of thyroid function

    International Nuclear Information System (INIS)

    Passath, A.; Leb, G.; Goebel, R.

    1985-01-01

    The validity of the free thyroid hormone parameters (FT 4 and FT 3 ) was verified in a random sample of 154 ambulatory patients with thyroid conditions. The ''euthyroid range'' of FT 4 was between 15.67 and 30.66 pmol/l; median 21.98 pmol/l. The distribution of the FT 4 readings peaked on the left and sloped to the right (log normal). In our laboratory, the ''euthyroid reference range'' of FT 4 is between 10-28 pmol/l. The ''euthyroid range'' of FT 3 extended from 4.6 to 9.7 pmol/l; median 6.63 pmol/l. The distribution of the readings was likewise log normal. The values of FT 4 and FT 3 are not significantly influenced by TBG concentration anomalies in otherwise healthy thyroid patients. For purposes of discrimination between euthyroidism and hyperthyroidism, FT 3 (95%) and FT 4 (90%) are better suited than the corresponding quotients for the free hormone fraction or the total hormone concentrations. On the other hand, the free hormone parameters are less suitable for the diagnosis of hypothyroidism. These results were deduced theoretically from mathematical function analyses between the TBG-independent free hormone parameters and the TBG-dependent hormone concentrations. (orig.) [de

  19. FTIR, FT-Raman, FT-NMR and quantum chemical investigations of 3-acetylcoumarin

    Science.gov (United States)

    Arjunan, V.; Sakiladevi, S.; Marchewka, M. K.; Mohan, S.

    2013-05-01

    3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400 and 4000-100 cm-1, respectively. 1H and 13C NMR spectra have also been recorded. The complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the experimental FTIR and FT-Raman data and quantum mechanical studies. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the DFT-B3LYP/B3PW91 gradient calculations employing the standard 6-31G**, high level 6-311++G** and cc-pVTZ basis sets for optimised geometry of the compound. The frontier molecular orbital energies of the compound are determined by DFT method.

  20. FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

    Science.gov (United States)

    Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

    2013-08-01

    Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by 1H and 13C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

  1. No further gravitational wave modes in F(T) gravity

    Energy Technology Data Exchange (ETDEWEB)

    Bamba, Kazuharu, E-mail: bamba@kmi.nagoya-u.ac.jp [Kobayashi–Maskawa Institute for the Origin of Particles and the Universe, Nagoya University, Nagoya 464-8602 (Japan); Capozziello, Salvatore, E-mail: capozziello@na.infn.it [Kobayashi–Maskawa Institute for the Origin of Particles and the Universe, Nagoya University, Nagoya 464-8602 (Japan); Dipartimento di Fisica, Università di Napoli “Federico II” (Italy); INFN Sez. di Napoli, Compl. Univ. di Monte S. Angelo, Edificio G, Via Cinthia, I-80126 Napoli (Italy); De Laurentis, Mariafelicia, E-mail: felicia@na.infn.it [Kobayashi–Maskawa Institute for the Origin of Particles and the Universe, Nagoya University, Nagoya 464-8602 (Japan); Dipartimento di Fisica, Università di Napoli “Federico II” (Italy); INFN Sez. di Napoli, Compl. Univ. di Monte S. Angelo, Edificio G, Via Cinthia, I-80126 Napoli (Italy); Nojiri, Shin' ichi, E-mail: nojiri@phys.nagoya-u.ac.jp [Kobayashi–Maskawa Institute for the Origin of Particles and the Universe, Nagoya University, Nagoya 464-8602 (Japan); Department of Physics, Nagoya University, Nagoya 464-8602 (Japan); Sáez-Gómez, Diego, E-mail: diego.saezgomez@uct.ac.za [Kobayashi–Maskawa Institute for the Origin of Particles and the Universe, Nagoya University, Nagoya 464-8602 (Japan); Astrophysics, Cosmology and Gravity Centre (ACGC) and Department of Mathematics and Applied Mathematics, University of Cape Town, Rondebosch 7701, Cape Town (South Africa); Fisika Teorikoaren eta Zientziaren Historia Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea, 644 Posta Kutxatila, 48080 Bilbao (Spain)

    2013-11-25

    We explore the possibility of further gravitational wave modes in F(T) gravity, where T is the torsion scalar in teleparallelism. It is explicitly demonstrated that gravitational wave modes in F(T) gravity are equivalent to those in General Relativity. This result is achieved by calculating the Minkowskian limit for a class of analytic function of F(T). This consequence is also confirmed by the preservative analysis around the flat background in the weak field limit with the scalar–tensor representation of F(T) gravity.

  2. McVittie solution in f(T) gravity

    Energy Technology Data Exchange (ETDEWEB)

    Bejarano, Cecilia; Jose Guzman, Maria [Instituto de Astronomia y Fisica del Espacio (IAFE, CONICET-UBA), Buenos Aires (Argentina); Ferraro, Rafael [Instituto de Astronomia y Fisica del Espacio (IAFE, CONICET-UBA), Buenos Aires (Argentina); Universidad de Buenos Aires, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina)

    2017-12-15

    We show that McVittie geometry, which describes a black hole embedded in a FLRW universe, not only solves the Einstein equations but also remains as a non-deformable solution of f(T) gravity. This search for GR solutions that survive in f(T) gravity is facilitated by a null tetrad approach. We also show that flat FLRW geometry is a consistent solution of f(T) dynamical equations not only for T = -6H{sup 2} but also for T = 0, which could be a manifestation of the additional degrees of freedom involved in f(T) theories. (orig.)

  3. McVittie solution in f(T) gravity

    International Nuclear Information System (INIS)

    Bejarano, Cecilia; Jose Guzman, Maria; Ferraro, Rafael

    2017-01-01

    We show that McVittie geometry, which describes a black hole embedded in a FLRW universe, not only solves the Einstein equations but also remains as a non-deformable solution of f(T) gravity. This search for GR solutions that survive in f(T) gravity is facilitated by a null tetrad approach. We also show that flat FLRW geometry is a consistent solution of f(T) dynamical equations not only for T = -6H 2 but also for T = 0, which could be a manifestation of the additional degrees of freedom involved in f(T) theories. (orig.)

  4. No further gravitational wave modes in F(T) gravity

    International Nuclear Information System (INIS)

    Bamba, Kazuharu; Capozziello, Salvatore; De Laurentis, Mariafelicia; Nojiri, Shin'ichi; Sáez-Gómez, Diego

    2013-01-01

    We explore the possibility of further gravitational wave modes in F(T) gravity, where T is the torsion scalar in teleparallelism. It is explicitly demonstrated that gravitational wave modes in F(T) gravity are equivalent to those in General Relativity. This result is achieved by calculating the Minkowskian limit for a class of analytic function of F(T). This consequence is also confirmed by the preservative analysis around the flat background in the weak field limit with the scalar–tensor representation of F(T) gravity

  5. Measurement of serum FT3 and FT4 in patients with chronic renal failure and its clinical significance

    International Nuclear Information System (INIS)

    Tan Qingling; Zhang Hui

    2003-01-01

    Objective: To investigate the changes of thyroid hormones in patients with chronic renal failure (CRF) and it's clinical significance. Methods: FT 3 , FT 4 and TSH levels were measured with radioimmunoassay for 42 CRF patients (42 CRF patients were subdivided into uremia and azotemia) and 18 cases of renal disease patients with a normal renal function. Results: Levels of FT 3 , FT 4 and TSH in uremia group and azotemia group were significantly lower than that of normal renal function group (P 3 , FT 4 and TSH in uremia group were remarkably lower than azotemia group (P 3 , FT 4 in patients with CRF can reflect the severity of renal function damage, and can also be an important prognosis index

  6. [Effect of selenium on serum TGAb, TMAb, FT3, FT4 and TSH of rats with excessive intake of iodine].

    Science.gov (United States)

    Chi, Haiyan; Zhou, Yuping; Li, Li

    2012-07-01

    To investigate the effect of selenium on the TGAb, TMAb, FT3, FT4 and TSH level of rats with excessive intake of iodine. Wistar rats were divided into three groups by random:normal control, high iodine group and high iodine plus selenium group. Rats in the high iodine plus selenium group were lavaged with sodium selenite for 10 weeks. The levels of serum TGAb, TMAb, FT3, FT4 and TSH were tested at different time of the experiment. There were no significant change on levels of FT3, FT4 and TSH (P > 0.05). The levels of TGAb and TMAb in the high iodine group were increased slowly (P iodine plus selenium group. Excessive intake of iodine might induce goiter, and selenium might have antagonistic effect on it.

  7. High performance gamma-ray spectrometer for runaway electron studies on the FT-2 tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Shevelev, A.E., E-mail: Shevelev@cycla.ioffe.ru [Ioffe Institute, Politekhnicheskaya 26, St. Petersburg 194021 (Russian Federation); Khilkevitch, E.M.; Lashkul, S.I.; Rozhdestvensky, V.V.; Altukhov, A.B.; Chugunov, I.N.; Doinikov, D.N.; Esipov, L.A.; Gin, D.B.; Iliasova, M.V.; Naidenov, V.O.; Nersesyan, N.S.; Polunovsky, I.A.; Sidorov, A.V. [Ioffe Institute, Politekhnicheskaya 26, St. Petersburg 194021 (Russian Federation); Kiptily, V.G. [CCFE, Culham Science Centre, Abingdon, Oxon X14 3DB (United Kingdom)

    2016-09-11

    A gamma-ray spectrometer based on LaBr{sub 3}(Ce) scintillator has been used for measurements of hard X-ray emission generated by runaway electrons in the FT-2 tokamak plasmas. Using of the fast LaBr{sub 3}(Ce) has allowed extending count rate range of the spectrometer by a factor of 10. A developed digital processing algorithm of the detector signal recorded with a digitizer sampling rate of 250 MHz has provided a pulse height analysis at count rates up to 10{sup 7} s{sup −1}. A spectrum deconvolution code DeGaSum has been applied for inferring the energy distribution of runaway electrons escaping from the plasma and interacting with materials of the FT-2 limiter in the vacuum chamber. The developed digital signal processing technique for LaBr{sub 3}(Ce) spectrometer has allowed studying the evolution of runaways energy distribution in the FT-2 plasma discharges with time resolution of 1–5 ms.

  8. Quark stars in f(T, T)-gravity

    Energy Technology Data Exchange (ETDEWEB)

    Pace, Mark; Said, Jackson Levi [University of Malta, Department of Physics, Msida (Malta); University of Malta, Institute of Space Sciences and Astronomy, Msida (Malta)

    2017-02-15

    We derive a working model for the Tolman-Oppenheimer-Volkoff equation for quark star systems within the modified f(T, T)-gravity class of models. We consider f(T, T)-gravity for a static spherically symmetric space-time. In this instance the metric is built from a more fundamental tetrad vierbein from which the metric tensor can be derived. We impose a linear f(T) parameter, namely taking f = αT(r) + βT(r) + φ and investigate the behaviour of a linear energy-momentum tensor trace, T. We also outline the restrictions which modified f(T, T)-gravity imposes upon the coupling parameters. Finally we incorporate the MIT bag model in order to derive the mass-radius and mass-central density relations of the quark star within f(T, T)-gravity. (orig.)

  9. Collisional Activation of Peptide Ions in FT-ICR Mass Spectrometry

    International Nuclear Information System (INIS)

    Laskin, Julia; Futrell, Jean H.

    2003-01-01

    In the last decade characterization of complex molecules, particularly biomolecules became a focus of both fundamental and applied research in mass spectrometry. Most of these studies utilize tandem mass spectrometry (MS/MS) for obtaining structural information for complex molecules. . Tandem mass spectrometry (MS/MS) typically involves the mass selection of a primary ion, its activation by collision or photon excitation, unimolecular decay into fragment ions characteristic of the ion structure and its internal excitation, and mass analysis of the fragment ions. Although the fundamental principles of tandem mass spectrometry of relatively small molecules are fairly well understood, our understanding of the activation and fragmentation of large molecules is much more primitive. For small ions a single energetic collision is sufficient to dissociate the ion but this is not the case for complex molecules. For large ions two fundamental limits severely constrain fragmentation in tandem mass spectrometry. First the center-of-mass collision energy?the absolute upper limit of energy transfer in a collision process?decreases with increasing mass of the projectile ion for fixed ion kinetic energy and neutral mass. Secondly, the dramatic increase in density of states with increasing internal degrees of freedom of the ion decreases the rate of dissociation by many orders of magnitude at a given internal energy. Consequently most practical MS/MS experiments with complex ions involve multiple collision activation (MCA-CID), multi-photon activation or surface-induced dissociation (SID). This review is focused on what has been learned in recent research studies concerned with fundamental aspects of MCA-CID and SID of model peptides with emphasis on experiments carried out using Fourier transform ion cyclotron resonance mass spectrometers (FT-ICR MS). These studies provide the first quantitative comparison of gas-phase multiple-collision activation and SID of peptide ions

  10. 'Collisional Activation of Peptide Ions in FT-ICR Mass Spectrometry'

    International Nuclear Information System (INIS)

    Laskin, Julia; Futrell, Jean H.

    2003-01-01

    In the last decade characterization of complex molecules, particularly biomolecules became a focus of both fundamental and applied research in mass spectrometry. Most of these studies utilize tandem mass spectrometry (MS/MS) for obtaining structural information for complex molecules. . Tandem mass spectrometry (MS/MS) typically involves the mass selection of a primary ion, its activation by collision or photon excitation, unimolecular decay into fragment ions characteristic of the ion structure and its internal excitation, and mass analysis of the fragment ions. Although the fundamental principles of tandem mass spectrometry of relatively small molecules are fairly well understood, our understanding of the activation and fragmentation of large molecules is much more primitive. For small ions a single energetic collision is sufficient to dissociate the ion but this is not the case for complex molecules. For large ions two fundamental limits severely constrain fragmentation in tandem mass spectrometry. First the center-of-mass collision energy?the absolute upper limit of energy transfer in a collision process?decreases with increasing mass of the projectile ion for fixed ion kinetic energy and neutral mass. Secondly, the dramatic increase in density of states with increasing internal degrees of freedom of the ion decreases the rate of dissociation by many orders of magnitude at a given internal energy. Consequently most practical MS/MS experiments with complex ions involve multiple collision activation (MCA-CID), multi-photon activation or surface-induced dissociation (SID). This review is focused on what has been learned in recent research studies concerned with fundamental aspects of MCA-CID and SID of model peptides with emphasis on experiments carried out using Fourier transform ion cyclotron resonance mass spectrometers (FT-ICR MS). These studies provide the first quantitative comparison of gas-phase multiple-collision activation and SID of peptide ions

  11. Evaluation of Turmeric Powder Adulterated with Metanil Yellow Using FT-Raman and FT-IR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Sagar Dhakal

    2016-05-01

    Full Text Available Turmeric powder (Curcuma longa L. is valued both for its medicinal properties and for its popular culinary use, such as being a component in curry powder. Due to its high demand in international trade, turmeric powder has been subject to economically driven, hazardous chemical adulteration. This study utilized Fourier Transform-Raman (FT-Raman and Fourier Transform-Infra Red (FT-IR spectroscopy as separate but complementary methods for detecting metanil yellow adulteration of turmeric powder. Sample mixtures of turmeric powder and metanil yellow were prepared at concentrations of 30%, 25%, 20%, 15%, 10%, 5%, 1%, and 0.01% (w/w. FT-Raman and FT-IR spectra were acquired for these mixture samples as well as for pure samples of turmeric powder and metanil yellow. Spectral analysis showed that the FT-IR method in this study could detect the metanil yellow at the 5% concentration, while the FT-Raman method appeared to be more sensitive and could detect the metanil yellow at the 1% concentration. Relationships between metanil yellow spectral peak intensities and metanil yellow concentration were established using representative peaks at FT-Raman 1406 cm−1 and FT-IR 1140 cm−1 with correlation coefficients of 0.93 and 0.95, respectively.

  12. Evaluation of Polymerization Efficacy in Composite Resins via FT-IR Spectroscopy and Vickers Microhardness Test

    Directory of Open Access Journals (Sweden)

    Tahereh-Sadat Jafarzadeh

    2015-12-01

    Full Text Available Background and aims. Polymerization efficacy affects the properties and performance of composite resin restorations.The purpose of this study was to evaluate the effectiveness of polymerization of two micro-hybrid, two nano-hybrid and one nano-filled ormocer-based composite resins, cured by two different light-curing systems, using Fourier transformation infrared (FT-IR spectroscopy and Vickers microhardness testing at two different depths (top surface, 2 mm. Materials and methods. For FT-IR spectrometry, five cylindrical specimens (5mm in diameter × 2 mm in length were prepared from each composite resin using Teflon molds and polymerized for 20 seconds. Then, 70-μm wafers were sectioned at the top surface and at2mm from the top surface. The degree of conversion for each sample was calculated using FT-IR spectroscopy. For Vickers micro-hardness testing, three cylindrical specimens were prepared from each composite resin and polymerized for 20 seconds. The Vickers microhardness test (Shimadzu, Type M, Japan was performed at the top and bottom (depth=2 mm surfaces of each specimen. Three-way ANOVA with independent variables and Tukey tests were performed at 95% significance level. Results. No significant differences were detected in degree of conversion and microhardness between LED and QTH light-curing units except for the ormocer-based specimen, CeramX, which exhibited significantly higher DC by LED. All the composite resins showed a significantly higher degree of conversion at the surface. Microhardness was not significantly affected by depth, except for Herculite XRV Ultra and CeramX, which showed higher values at the surface. Conclusion. Composite resins containing nano-particles generally exhibited more variations in degree of conversion and microhardness.

  13. Evaluation of Polymerization Efficacy in Composite Resins via FT-IR Spectroscopy and Vickers Microhardness Test.

    Science.gov (United States)

    Jafarzadeh, Tahereh-Sadat; Erfan, Mohammad; Behroozibakhsh, Marjan; Fatemi, Mostafa; Masaeli, Reza; Rezaei, Yashar; Bagheri, Hossein; Erfan, Yasaman

    2015-01-01

    Background and aims. Polymerization efficacy affects the properties and performance of composite resin restorations.The purpose of this study was to evaluate the effectiveness of polymerization of two micro-hybrid, two nano-hybrid and one nano-filled ormocer-based composite resins, cured by two different light-curing systems, using Fourier transformation infrared (FT-IR) spectroscopy and Vickers microhardness testing at two different depths (top surface, 2 mm). Materials and methods. For FT-IR spectrometry, five cylindrical specimens (5mm in diameter × 2 mm in length) were prepared from each composite resin using Teflon molds and polymerized for 20 seconds. Then, 70-μm wafers were sectioned at the top surface and at2mm from the top surface. The degree of conversion for each sample was calculated using FT-IR spectroscopy. For Vickers micro-hardness testing, three cylindrical specimens were prepared from each composite resin and polymerized for 20 seconds. The Vickers microhardness test (Shimadzu, Type M, Japan) was performed at the top and bottom (depth=2 mm) surfaces of each specimen. Three-way ANOVA with independent variables and Tukey tests were performed at 95% significance level. Results. No significant differences were detected in degree of conversion and microhardness between LED and QTH light-curing units except for the ormocer-based specimen, CeramX, which exhibited significantly higher DC by LED. All the composite resins showed a significantly higher degree of conversion at the surface. Microhardness was not significantly affected by depth, except for Herculite XRV Ultra and CeramX, which showed higher values at the surface. Conclusion. Composite resins containing nano-particles generally exhibited more variations in degree of conversion and microhardness.

  14. Chemical characterization of synthetic cannabinoids by electrospray ionization FT-ICR mass spectrometry.

    Science.gov (United States)

    Kill, Jade B; Oliveira, Izabela F; Tose, Lilian V; Costa, Helber B; Kuster, Ricardo M; Machado, Leandro F; Correia, Radigya M; Rodrigues, Rayza R T; Vasconcellos, Géssica A; Vaz, Boniek G; Romão, Wanderson

    2016-09-01

    The synthetic cannabinoids (SCs) represent the most recent advent of the new psychotropic substances (NPS) and has become popularly known to mitigate the effects of the Δ(9)-THC. The SCs are dissolved in organic solvents and sprayed in a dry herbal blend. However, little information is reported on active ingredients of SCs as well as the excipients or diluents added to the herbal blend. In this work, the direct infusion electrospray ionization Fourier transform ion cyclotron mass spectrometry technique (ESI-FT-ICR MS) was applied to explore the chemical composition of nine samples of herbal extract blends, where a total of 11 SCs (UR-144, JWH-073, XLR-11, JWH-250, JWH-122, AM-2201, AKB48, JWH-210, JWH-081, MAM-2201 and 5F-AKB48) were identified in the positive ionization mode, ESI(+), and other 44 chemical species (saturated and unsaturated fatty acids, sugars, flavonoids, etc.) were detected in the negative ionization mode, ESI(-). Additionally, CID experiments were performed, and fragmentation pathways were proposed to identify the connectivity of SCs. Thus, the direct infusion ESI-FT-ICR MS technique is a powerful tool in forensic chemistry that enables the rapid and unequivocal way for the determination of molecular formula, the degree of unsaturation (DBE-double bond equivalent) and exact mass (<1ppm) of a total of 55 chemical species without the prior separation step. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  15. MS in Your Relationships

    Science.gov (United States)

    ... MS Relationships Share this page Facebook Twitter Email Relationships MS poses additional challenges, but it also enriches ... when it is not. Keeping balance in your relationship When one person in a couple is affected ...

  16. FTIR, FT-Raman, FT-NMR and quantum chemical investigations of 3-acetylcoumarin.

    Science.gov (United States)

    Arjunan, V; Sakiladevi, S; Marchewka, M K; Mohan, S

    2013-05-15

    3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. (1)H and (13)C NMR spectra have also been recorded. The complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the experimental FTIR and FT-Raman data and quantum mechanical studies. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the DFT-B3LYP/B3PW91 gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets for optimised geometry of the compound. The frontier molecular orbital energies of the compound are determined by DFT method. Copyright © 2013 Elsevier B.V. All rights reserved.

  17. Spherically symmetric static spacetimes in vacuum f(T) gravity

    International Nuclear Information System (INIS)

    Ferraro, Rafael; Fiorini, Franco

    2011-01-01

    We show that Schwarzschild geometry remains as a vacuum solution for those four-dimensional f(T) gravitational theories behaving as ultraviolet deformations of general relativity. In the gentler context of three-dimensional gravity, we also find that the infrared-deformed f(T) gravities, like the ones used to describe the late cosmic speed up of the Universe, have as the circularly symmetric vacuum solution a Deser-de Sitter or a Banados, Teitelboim and Zanelli-like spacetime with an effective cosmological constant depending on the infrared scale present in the function f(T).

  18. Noether symmetry approach in f(T, B) teleparallel cosmology

    Energy Technology Data Exchange (ETDEWEB)

    Bahamonde, Sebastian [University College London, Department of Mathematics, London (United Kingdom); Capozziello, Salvatore [Universita di Napoli ' ' Federico II' ' , Dipartimento di Fisica, Naples (Italy); Gran Sasso Science Institute, L' Aquila (Italy); Compl. Univ. di Monte S. Angelo, Naples (Italy); INFN, Napoli (Italy)

    2017-02-15

    We consider the cosmology derived from f(T, B) gravity where T is the torsion scalar and B = (2)/(e)∂{sub μ}(eT{sup μ}) a boundary term. In particular we discuss how it is possible to recover, under the same standard, the teleparallel f(T) gravity, the curvature f(R) gravity, and the teleparallel-curvature f(R, T) gravity, which are particular cases of f(T, B). We adopt the Noether Symmetry Approach to study the related dynamical systems and to find cosmological solutions. (orig.)

  19. Static solutions with spherical symmetry in f(T) theories

    International Nuclear Information System (INIS)

    Wang Tower

    2011-01-01

    The spherically symmetric static solutions are searched for in some f(T) models of gravity theory with a Maxwell term. To do this, we demonstrate that reconstructing the Lagrangian of f(T) theories is sensitive to the choice of frame, and then we introduce a particular frame based on the conformally Cartesian coordinates. In this particular frame, the existence conditions of various solutions are presented. Our results imply that only a limited class of f(T) models can be solved in this frame. For more general models, the search for spherically symmetric static solutions is still an open and challenging problem, hopefully solvable in other frames.

  20. Synthesis, spectroscopic and catalytic properties of some new boron hybrid molecule derivatives by BF2 and BPh2 chelation

    Science.gov (United States)

    Kilic, Ahmet; Alcay, Ferhat; Aydemir, Murat; Durgun, Mustafa; Keles, Armagan; Baysal, Akın

    2015-05-01

    A new series of Schiff base ligands (L1-L3) and their corresponding fluorine/phenyl boron hybrid complexes [LnBF2] and [LnBPh2] (n = 1, 2 or 3) have been synthesized and well characterized by both analytical and spectroscopic methods. The Schiff base ligands and their corresponding fluorine/phenyl boron hybrid complexes have been characterized by NMR (1H, 13C and 19F), FT-IR, UV-Vis, LC-MS, and fluorescence spectroscopy as well as melting point and elemental analysis. The fluorescence efficiencies of phenyl chelate complexes are greatly red-shifted compared to those of the fluorine chelate analogs based on the same ligands, presumably due to the large steric hindrance and hard π → π∗ transition of the diphenyl boron chelation, which can effectively prevent molecular aggregation. The boron hybrid complexes were applied to the transfer hydrogenation of acetophenone derivatives to 1-phenylethanol derivatives in the presence of 2-propanol as the hydrogen source. The catalytic studies showed that boron hybrid complexes are good catalytic precursors for transfer hydrogenation of aromatic ketones in 0.1 M iso-PrOH solution. Also, we have found that both steric and electronic factors have a significant impact on the catalytic properties of this class of molecules.

  1. Data Sources for NetZero Ft Carson Model

    Data.gov (United States)

    U.S. Environmental Protection Agency — Table of values used to parameterize and evaluate the Ft Carson NetZero integrated Model with published reference sources for each value. This dataset is associated...

  2. Contours - MO 2012 Greene County 5ft Contours (SHP)

    Data.gov (United States)

    NSGIC State | GIS Inventory — 5ft cartographic contour file for Greene County, Missouri. This file was created using the elevation data from the 2011 LiDAR flight. It includes indexes for 10, 25,...

  3. Mapping Discrimination Experienced by Indonesian Trans* FtM Persons.

    Science.gov (United States)

    Gordon, Danny; Pratama, Mario Prajna

    2017-01-01

    This work sought to document how Indonesian trans* FtM persons experienced discrimination across the interlinked domains of social networks, religious and educational institutions, employment and the workplace, and health care institutions. Objectives were (1) to map the discrimination experienced by trans* FtM individuals in Indonesia, and (2) to establish the specific priorities of the Indonesian trans* FtM community. In-depth interviews, focus groups, and participant observation was used involving 14 respondents. Findings revealed that respondents experienced othering through rejection, misidentification, harassment, "correction," and bureaucratic discrimination across the five preestablished domains. Health care and a lack of information emerged as areas of particular concern for respondents. This work calls for health care that is sensitive to the needs of trans* FtM people coupled with high-quality information to alleviate the cycles through which discrimination is sustained.

  4. Characterization of Momordica charantia Ussing FT-IR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Attila Keseru

    2016-11-01

    In this paper, because earlier claim shows that the plant used as stomachic, carminative, tonic, antipyretic, antidiabetic, in rheumatoid arthritis and gout, the present investigation was carried to characterized a principal components of plant using FT-IR technique

  5. New static solutions in f(T) theory

    Energy Technology Data Exchange (ETDEWEB)

    Daouda, M.H.; Rodrigues, Manuel E. [Universidade Federal do Espirito Santo, Centro de Ciencias Exatas, Departamento de Fisica, Vitoria, ES (Brazil); Houndjo, M.J.S. [Universidade Federal da Bahia, Instituto de Fisica, Salvador, BA (Brazil)

    2011-11-15

    We consider the equations of motion of an anisotropic space-time in f(T) theory, where T is the torsion. New spherically symmetric solutions of black holes and wormholes are obtained with a constant torsion and for the cases for which the radial pressure is proportional to a real constant, to some algebraic functions f(T) and their derivatives f{sub T}(T), or vanishes identically. (orig.)

  6. A review of the FT distillate pathway in GHGenius

    International Nuclear Information System (INIS)

    2006-01-01

    Fischer-Tropsch (FT) distillates products are now used throughout the world as a commercial fuel. However, lifecycle greenhouse gas (GHG) emissions from FT distillates fuels are higher than diesel fuel produced from crude oil. This paper provided details of a lifecycle analysis of FT distillates pathways created for GHGenius, a model used to analyze emissions from a variety of combustion sources. The study examined values reported in tests conducted by major oil and gas operators and described the conversion technologies typically used at FT distillates production facilities. Summaries of reports on FT distillates emissions were also provided. Three primary factors were identified that contributed to different results reported for FT distillates emissions: (1) the efficiency of the conversion process; (2) the allocation procedure used in the conventional oil refinery for the emissions of individual products; and (3) the emissions associated with natural gas production. The GHGenius model was used to quantify the impact of the 3 main factors. An alternative system expansion methodology was used to compare crude oil diesel pathways with a high efficiency, low gas leak scenario in order to achieve high values reported by some oil and gas operators. 5 refs., 5 tabs., 5 figs

  7. Radiotherapy combined with Tegafur (FT-207s) for brain tumors

    International Nuclear Information System (INIS)

    Aoki, Yoshiro

    1981-01-01

    5-Fluorouracil (5-FU) has anti-tumor effects as an anti-metabolite, but it cannot pass the Blood-Brain-Barrier (BBB). FT-207 a masked-compound of 5-FU, is easily lipid soluble and is able to pass the BBB. Twenty eight patients of primary brain tumor and 8 patients of metastatic brain tumor were treated with irradiation combined with 750 mg of FT-207 suppository. Twenty four patients of primary brain tumor were treated only with irradiation as control. The mean survival time was 20.4 +- 11.8 months for the combined therapy group and 17.6 +- 8.6 months for the control. The concentration of FT-207 and 5-FU in serum and in cerebrospinal fluid (CSF) was investigated after administration of 750 mg of FT-207 suppository per annum. The maximum concentration of FT-207 and of 5-FU in serum was 20.4 +- 11.8 mcg/ml and 0.06 +- 0.02 mcg/ml, respectively. There were observed several side effects, such as anorexia, nausea, exanthema and etc. These side effects were not so great as to interrupt the therapy at the dose level of 750 mg of FT-207. However, at the dose of 1500 mg, one case showed disturbance of consciousness, to which attention should be called. (author)

  8. Integrated Solid-Phase Extraction-Capillary Liquid Chromatography (speLC) Interfaced to ESI-MS/MS for Fast Characterization and Quantification of Protein and Proteomes

    DEFF Research Database (Denmark)

    Falkenby, Lasse Gaarde; Such-Sanmartín, Gerard; Larsen, Martin Røssel

    2014-01-01

    min speLC-MS/MS experiment. Analysis by selected reaction monitoring by speLC-SRM-MS/MS of distinct peptides derived from the blood proteins IGF1, IGF2, IBP2, and IBP3 demonstrated protein quantification with CV values below 10% across 96 replicates. The speLC-MS/MS system is ideally suited for fast......The high peptide sequencing speed provided by modern hybrid tandem mass spectrometers enables the utilization of fast liquid chromatographic (LC) separation techniques. We present a robust solid-phase extraction/capillary LC system (speLC) for 5-10 min separation of semicomplex peptide mixtures...

  9. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... d Living Well with MS d Diet, Exercise & Healthy Behaviors Diet & Nutrition Exercise Heat & Temperature Sensitivity Sleep Vaccinations Women's Health Unhealthy Habits Managing MS and Another Condition Aging with MS Anesthesia and Surgery Managing Your MS ...

  10. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Definition of MS Myelin Immune-Mediated Disease T Cells d What Causes MS? Disproved Theories Viruses Clusters ... d Research News & Progress Research News MSPARIS2017 Stem Cells in MS Progressive MS Research Clinical Trials in ...

  11. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... to navigation Skip to content Menu Navigation National Multiple Sclerosis Society Sign In In Your Area Donate Donate ... of MS What Causes MS? Who Gets MS? Multiple Sclerosis FAQs Types of MS Related Conditions Symptoms & Diagnosis ...

  12. PROGRESS IN SIFT-MS: BREATH ANALYSIS AND OTHER APPLICATIONS

    Czech Academy of Sciences Publication Activity Database

    Španěl, Patrik; Smith, D.

    2011-01-01

    Roč. 30, č. 2 (2011), s. 236-267 ISSN 0277-7037 R&D Projects: GA MPO FT-TA4/124; GA ČR GA202/09/0800; GA ČR GA203/09/0256 Institutional research plan: CEZ:AV0Z40400503 Keywords : SIFT-MS * breath analysis * ion flow tube Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 10.461, year: 2011

  13. Sensitivity of GC-EI/MS, GC-EI/MS/MS, LC-ESI/MS/MS, LC-Ag(+) CIS/MS/MS, and GC-ESI/MS/MS for analysis of anabolic steroids in doping control.

    Science.gov (United States)

    Cha, Eunju; Kim, Sohee; Kim, Ho Jun; Lee, Kang Mi; Kim, Ki Hun; Kwon, Oh-Seung; Lee, Jaeick

    2015-01-01

    This study compared the sensitivity of various separation and ionization methods, including gas chromatography with an electron ionization source (GC-EI), liquid chromatography with an electrospray ionization source (LC-ESI), and liquid chromatography with a silver ion coordination ion spray source (LC-Ag(+) CIS), coupled to a mass spectrometer (MS) for steroid analysis. Chromatographic conditions, mass spectrometric transitions, and ion source parameters were optimized. The majority of steroids in GC-EI/MS/MS and LC-Ag(+) CIS/MS/MS analysis showed higher sensitivities than those obtained with other analytical methods. The limits of detection (LODs) of 65 steroids by GC-EI/MS/MS, 68 steroids by LC-Ag(+) CIS/MS/MS, 56 steroids by GC-EI/MS, 54 steroids by LC-ESI/MS/MS, and 27 steroids by GC-ESI/MS/MS were below cut-off value of 2.0 ng/mL. LODs of steroids that formed protonated ions in LC-ESI/MS/MS analysis were all lower than the cut-off value. Several steroids such as unconjugated C3-hydroxyl with C17-hydroxyl structure showed higher sensitivities in GC-EI/MS/MS analysis relative to those obtained using the LC-based methods. The steroids containing 4, 9, 11-triene structures showed relatively poor sensitivities in GC-EI/MS and GC-ESI/MS/MS analysis. The results of this study provide information that may be useful for selecting suitable analytical methods for confirmatory analysis of steroids. Copyright © 2015 John Wiley & Sons, Ltd.

  14. Determination of serum free thyroxine concentration (FT4) by means of fT4-fraction and total thyroxine concentration

    International Nuclear Information System (INIS)

    Passath, A.; Leb, G.

    1985-01-01

    A new equilibrium assay for the determination of serum free thyroxine was evaluated in 514 patients. The assay comprises a two-vial-procedure to measure total thyroxine and free thyroxine fraction by use of monoclonal antibodies. Free thyroxine concentrations are calculated from fT 4 -fraction and total thyroxine concentration readings. In euthyroidism the average free thyroxine fraction (%fT 4 ) was 0.011%, in hyperthyroidism this fraction was elevated, in hypothyroidism it was below normal. In patients with TBG anomalies, TBG values were inversely correlated with fT 4 fraction readings. The 'euthyroid reference range' of FT 4 (SPAC ET) was between 0.70 to 1.78ng/dl. This euthyroid range of FT 4 was determined from TT 4 concentrations measured by T 4 -RIA (SPAC T 4 MONO) which were 30% above TT 4 values measured by conventional T 4 -RIA (SPAC T 4 POLY; polyclonal antibodies). However, a different euthyroid range of FT 4 between 0.55 to 1.30 ng/dl was observed as well as by other investigators when conventional T 4 -RIA measurements were used for calculation of FT 4 values. Our results indicate that calculated FT 4 concentration values are highly dependent on the methods used for determination of total thyroxine concentrations. Precision and reproducability of this two vial equilibrium assay did not meet the requirements mandatory for the application as a clinical routine diagnostic procedure, and its general use for this purpose can as yet not be recommended. (Author)

  15. FT-Raman and FT-Infrared investigations of archaeological artefacts from Foeni Neolithic site (Banat, Romania)

    OpenAIRE

    Simona Cîntă Pînzaru; Dana Pop; Loredana Nemeth

    2008-01-01

    An impressive collection of chert artefacts from the Foeni Neolithic archaeological site (Timiş County, Banat region, Romania) is hosted by the Banat Museum in Timişoara. A representative set of seven specimens was non-destructively investigated using FT-Raman and ATR-FT-IR spectroscopy. The research was carried out for checking if these readily-available, non-destructive, fast, and cheap methods, which do not require preliminary sample preparation could provide significant information for ch...

  16. FT-Raman and FT-IR studies of 1:2.5 piroxicam: β-cyclodextrin inclusion compound

    Science.gov (United States)

    Bertoluzza, A.; Rossi, M.; Taddei, P.; Redenti, E.; Zanol, M.; Ventura, P.

    1999-05-01

    The FT-Raman and FT-IR spectra of amorphous 1:2.5 piroxicam (P): β-cyclodextrin (βCD) inclusion compound (PβCD) are presented and discussed in comparison with the spectra of the three main modifications of piroxicam (α,β and monohydrate). In the 1700-1200 cm -1 FT-Raman spectrum of 1:2.5 PβCD inclusion compound the bands of βCD are weak and covered by those stronger of piroxicam, differently from the FT-IR spectrum where the bands of βCD are stronger, so covering a large part of the spectrum. Typical FT-Raman marker bands are assigned for the characterization of the three modifications of piroxicam. The FT-Raman spectrum of 1:2.5 PβCD inclusion compound predominantly shows the bands at about 1465 and 1400 cm -1 of the monohydrate, indicating that piroxicam assumes the zwitterionic structure stabilized by interaction with βCD via electrostatic and hydrogen bonds. The dipolar character of 1:2.5 PβCD inclusion compound improves the solubility and the dissolution rate of piroxicam and thus its rate of absorption.

  17. Phase portraits of general f(T) cosmology

    Science.gov (United States)

    Awad, A.; El Hanafy, W.; Nashed, G. G. L.; Saridakis, Emmanuel N.

    2018-02-01

    We use dynamical system methods to explore the general behaviour of f(T) cosmology. In contrast to the standard applications of dynamical analysis, we present a way to transform the equations into a one-dimensional autonomous system, taking advantage of the crucial property that the torsion scalar in flat FRW geometry is just a function of the Hubble function, thus the field equations include only up to first derivatives of it, and therefore in a general f(T) cosmological scenario every quantity is expressed only in terms of the Hubble function. The great advantage is that for one-dimensional systems it is easy to construct the phase space portraits, and thus extract information and explore in detail the features and possible behaviours of f(T) cosmology. We utilize the phase space portraits and we show that f(T) cosmology can describe the universe evolution in agreement with observations, namely starting from a Big Bang singularity, evolving into the subsequent thermal history and the matter domination, entering into a late-time accelerated expansion, and resulting to the de Sitter phase in the far future. Nevertheless, f(T) cosmology can present a rich class of more exotic behaviours, such as the cosmological bounce and turnaround, the phantom-divide crossing, the Big Brake and the Big Crunch, and it may exhibit various singularities, including the non-harmful ones of type II and type IV. We study the phase space of three specific viable f(T) models offering a complete picture. Moreover, we present a new model of f(T) gravity that can lead to a universe in agreement with observations, free of perturbative instabilities, and applying the Om(z) diagnostic test we confirm that it is in agreement with the combination of SNIa, BAO and CMB data at 1σ confidence level.

  18. Thermal stability of PMMA–clay hybrids

    Indian Academy of Sciences (India)

    Administrator

    Thermal stability of PMMA–clay hybrids. TANUSHREE CHOUDHURY* and NIRENDRA M MISRA. Department of Applied Chemistry, Indian School of Mines University, Dhanbad 826 004, India. MS received 9 December 2008. Abstract. Materials with small particle size are being extensively used in composites and hybrid ...

  19. Clinical significance of changes of serum FT3, FT4 and SIL-2R levels after treatment in patients with hyperthyroidism

    International Nuclear Information System (INIS)

    Ye Qing

    2008-01-01

    Objective: To explore the clinical significance of changes of serum FT 3 , FT 4 , SIL-2R levels after treatment in patients with hyperthyroidism. Methods: Serum FT 3 , FT 4 , TSH (with RIA) and SIL-2R (with ELISA) levels were measured in 55 patients with hyperthyroidism both before and after treatment as well as in 35 controls. Results: Before treatment, in the patients the serum FT 3 , FT 4 , SIL-2R levels were significantly higher than those in the controls (P 3 , FT 4 , SIL-2 levels were not significantly different from those in controls (P>0.05). Conclusion: Detection of serum FT 3 , FT 4 , SIL-2R levels is valuable for treatment outcome prediction in patients with hyperthyroidism. (authors)

  20. Ms. Mentor Unmasked

    Science.gov (United States)

    Krebs, Paula

    2008-01-01

    This article presents an interview with Emily Toth, who writes the monthly "Ms. Mentor" academic advice column in the "Chronicle of Higher Education" and teaches in the English department at Louisiana State University, in Baton Rouge. She is the author of "Ms. Mentor's Impeccable Advice for Women in Academia" (1997), "Inside Peyton Place: The Life…

  1. Environmental Forensics: Molecular Insight into Oil Spill Weathering Helps Advance High Magnetic Field FT-ICR Mass Spectrometry

    Science.gov (United States)

    McKenna, Amy

    2013-03-01

    The depletion of terrestrial global oil reserves has shifted oil exploration into offshore and ultra-deep water (> 5000 ft) oil reserves to meet global energy demands. Deep water reservoirs are currently in production in many parts of the world, including the Gulf of Mexico, but production is complicated by the water depth and thick salt caps that challenge reservoir characterization / production. The explosion aboard the Deepwater Horizon in April 2010 resulted in an estimated total release of ~5 million barrels (BP claims that they collected ~1M barrels, for a net release of 4 M) of light, sweet crude oil into the Gulf of Mexico and shifted attention toward the environmental risks associated with offshore oil production. The growing emphasis on deep water and ultra-deep water oil production poses a significant environmental threat, and increased regulations require that oil companies minimize environmental impact to prevent oil spills, and mitigate environmental damage when spills occur. Every oil spill is unique. The molecular transformations that occur to petroleum after contact with seawater depend on the physical and chemical properties of the spilled oil, environmental conditions, and deposition environment. Molecular-level knowledge of the composition, distribution, and total mass of released hydrocarbons is essential to disentangle photo- and bio-degradation, source identification, and long-term environmental impact of hydrocarbons released into the environment. Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) is unsurpassed in its ability to characterize complex mixtures at the level of elemental composition assignment. Only FT-ICR mass spectrometry can routinely achieve the required minimum resolving power necessary to elucidate molecular-level characterization of crude oil. Conversely, the spectral complexity of petroleum facilitates identification of systematic errors in the accumulation, transfer, excitation, and detection

  2. Cosmological viability conditions for f(T) dark energy models

    Energy Technology Data Exchange (ETDEWEB)

    Setare, M.R.; Mohammadipour, N., E-mail: rezakord@ipm.ir, E-mail: N.Mohammadipour@uok.ac.ir [Department of Science, University of Kurdistan, Sanandaj (Iran, Islamic Republic of)

    2012-11-01

    Recently f(T) modified teleparallel gravity where T is the torsion scalar has been proposed as the natural gravitational alternative for dark energy. We perform a detailed dynamical analysis of these models and find conditions for the cosmological viability of f(T) dark energy models as geometrical constraints on the derivatives of these models. We show that in the phase space exists two cosmologically viable trajectory which (i) The universe would start from an unstable radiation point, then pass a saddle standard matter point which is followed by accelerated expansion de sitter point. (ii) The universe starts from a saddle radiation epoch, then falls onto the stable matter era and the system can not evolve to the dark energy dominated epoch. Finally, for a number of f(T) dark energy models were proposed in the more literature, the viability conditions are investigated.

  3. Spectroscopic [FT-IR and FT-Raman] and molecular modeling (MM) study of benzene sulfonamide molecule using quantum chemical calculations

    Science.gov (United States)

    Vinod, K. S.; Periandy, S.; Govindarajan, M.

    2016-07-01

    The spectroscopic and molecular modeling (MM) study includes, FT-IR, FT-Raman and 13C NMR and 1H NMR spectra of the Benzene sulfonamide were recorded for the analysis. The observed experimental and theoretical frequencies (IR and Raman) were assigned according to their distinctive region. The present study of this title molecule have been carried out by hybrid computational calculations of HF and DFT (B3LYP) methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets and the corresponding results are tabulated. The structural modifications of the compound due to the substitutions of NH2 and SO2 were investigated. The minimum energy conformers of the compound were studied using conformational analysis. The alternations of the vibrational pattern of the base structure related to the substitutions were analyzed. The thermodynamic parameters (such as zero-point vibrational energy, thermal energy, specific heat capacity, rotational constants, entropy, and dipole moment) of Benzene sulfonamide have been calculated. The donor acceptor interactions of the compound and the corresponding UV transitions are found out using NBO analysis. The NMR spectra were simulated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts related to TMS were compared. A quantum computational study on the electronic and optical properties absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The energy gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand group. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase and

  4. FT-IR, FT-Raman, UV-visible, and NMR spectroscopy and vibrational properties of the labdane-type diterpene 13-epi-sclareol.

    Science.gov (United States)

    Chain, Fernando E; Leyton, Patricio; Paipa, Carolina; Fortuna, Mario; Brandán, Silvia A

    2015-03-05

    In this work, FT-IR, FT-Raman, UV-Visible and NMR spectroscopies and density functional theory (DFT) calculations were employed to study the structural and vibrational properties of the labdane-type diterpene 13-epi-sclareol using the hybrid B3LYP method together with the 6-31G(∗) basis set. Three stable structures with minimum energy found on the potential energy curves (PES) were optimized, and the corresponding molecular electrostatic potentials, atomic charges, bond orders, stabilization energies and topological properties were computed at the same approximation level. The complete assignment of the bands observed in the vibrational spectrum of 13-epi-sclareol was performed taking into account the internal symmetry coordinates for the three structures using the scaled quantum mechanical force field (SQMFF) methodology at the same level of theory. In addition, the force constants were calculated and compared with those reported in the literature for similar compounds. The predicted vibrational spectrum and the calculated (1)H NMR and (13)C NMR chemical shifts are in good agreement with the corresponding experimental results. The theoretical UV-Vis spectra for the most stable structure of 13-epi-sclareol demonstrate a better correlation with the corresponding experimental spectrum. The study of the three conformers by means of the theory of atoms in molecules (AIM) revealed different H bond interactions and a strong dependence of the interactions on the distance between the involved atoms. Furthermore, the natural bond orbital (NBO) calculations showed the characteristics of the electronic delocalization for the two six-membered rings with chair conformations. Copyright © 2014 Elsevier B.V. All rights reserved.

  5. Violation of causality in f(T) gravity

    Energy Technology Data Exchange (ETDEWEB)

    Otalora, G. [Pontificia Universidad Catolica de Valparaiso, Instituto de Fisica, Valparaiso (Chile); Reboucas, M.J. [Centro Brasileiro de Pesquisas Fisicas, Rio de Janeiro, RJ (Brazil)

    2017-11-15

    In the standard formulation, the f(T) field equations are not invariant under local Lorentz transformations, and thus the theory does not inherit the causal structure of special relativity. Actually, even locally violation of causality can occur in this formulation of f(T) gravity. A locally Lorentz covariant f(T) gravity theory has been devised recently, and this local causality problem seems to have been overcome. The non-locality question, however, is left open. If gravitation is to be described by this covariant f(T) gravity theory there are a number of issues that ought to be examined in its context, including the question as to whether its field equations allow homogeneous Goedel-type solutions, which necessarily leads to violation of causality on non-local scale. Here, to look into the potentialities and difficulties of the covariant f(T) theories, we examine whether they admit Goedel-type solutions. We take a combination of a perfect fluid with electromagnetic plus a scalar field as source, and determine a general Goedel-type solution, which contains special solutions in which the essential parameter of Goedel-type geometries, m{sup 2}, defines any class of homogeneous Goedel-type geometries. We show that solutions of the trigonometric and linear classes (m{sup 2} < 0 and m = 0) are permitted only for the combined matter sources with an electromagnetic field matter component. We extended to the context of covariant f(T) gravity a theorem which ensures that any perfect-fluid homogeneous Goedel-type solution defines the same set of Goedel tetrads h{sub A}{sup μ} up to a Lorentz transformation. We also showed that the single massless scalar field generates Goedel-type solution with no closed time-like curves. Even though the covariant f(T) gravity restores Lorentz covariance of the field equations and the local validity of the causality principle, the bare existence of the Goedel-type solutions makes apparent that the covariant formulation of f(T) gravity

  6. Astrophysical flows near f(T) gravity black holes

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, Ayyesha K.; Jamil, Mubasher [National University of Sciences and Technology (NUST), Department of Mathematics, School of Natural Sciences (SNS), Islamabad (Pakistan); Azreg-Ainou, Mustapha [Baskent University, Baglica Campus, Engineering Faculty, Ankara (Turkey); Bahamonde, Sebastian [University College London, Department of Mathematics, London (United Kingdom); Capozziello, Salvatore [Universita di Napoli ' ' Federico II' ' , Dipartimento di Fisica, Naples (Italy); Gran Sasso Science Institute (INFN), L' Aquila (Italy); INFN Sezione di Napoli, Naples (Italy)

    2016-05-15

    In this paper, we study the accretion process for fluids flowing near a black hole in the context of f(T) teleparallel gravity. Specifically, by performing a dynamical analysis by a Hamiltonian system, we are able to find the sonic points. After that, we consider different isothermal test fluids in order to study the accretion process when they are falling onto the black hole. We find that these flows can be classified according to the equation of state and the black hole features. Results are compared in f(T) and f(R) gravity. (orig.)

  7. Organic Scintillator Detector Response Simulations with DRiFT

    Energy Technology Data Exchange (ETDEWEB)

    Andrews, Madison Theresa [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Bates, Cameron Russell [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Mckigney, Edward Allen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Rising, Michael Evan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Pinilla, Maria Isabel [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Solomon, Jr., Clell Jeffrey [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Sood, Avneet [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-12-19

    Accurate detector modeling is a requirement to design systems in many non-proliferation scenarios; by determining a Detector’s Response Function (DRF) to incident radiation, it is possible characterize measurements of unknown sources. DRiFT is intended to post-process MCNP® output and create realistic detector spectra. Capabilities currently under development include the simulation of semiconductor, gas, and (as is discussed in this work) scintillator detector physics. Energy spectra and pulse shape discrimination (PSD) trends for incident photon and neutron radiation have been reproduced by DRiFT.

  8. Human herpesviruses and MS

    DEFF Research Database (Denmark)

    Christensen, Tove

    2007-01-01

    and they are capable of reactivation. Epstein Barr virus (EBV), HHV-6A and varicella zoster virus (VZV) are consistently linked with MS, particularly with respect to epidemiology, antibody responses in serum (EBV) and cerebrospinal fluid (EBV and HHV-6A), and with MS exacerbations that are associated with viral...... reactivation (VZV, HHV-6A and EBV). HHV have the potential for a causal role in MS--they may be key players in the disease process--and this role could be mediated through several direct or indirect mechanisms....

  9. Living with Advanced MS

    Science.gov (United States)

    ... Diet, Exercise & Healthy Behaviors Diet & Nutrition Exercise Heat & Temperature Sensitivity Sleep Vaccinations Women's Health Unhealthy Habits Managing ... as well as other resources in your area. Learning to redefine control and independence Sometimes MS symptoms ...

  10. MS Based Metabonomics

    Energy Technology Data Exchange (ETDEWEB)

    Want, Elizabeth J.; Metz, Thomas O.

    2010-03-01

    Metabonomics is the latest and least mature of the systems biology triad, which also includes genomics and proteomics, and has its origins in the early orthomolecular medicine work pioneered by Linus Pauling and Arthur Robinson. It was defined by Nicholson and colleagues in 1999 as the quantitative measurement of perturbations in the metabolite complement of an integrated biological system in response to internal or external stimuli, and is often used today to describe many non-global types of metabolite analyses. Applications of metabonomics are extensive and include toxicology, nutrition, pharmaceutical research and development, physiological monitoring and disease diagnosis. For example, blood samples from millions of neonates are tested routinely by mass spectrometry (MS) as a diagnostic tool for inborn errors of metabolism. The metabonome encompasses a wide range of structurally diverse metabolites; therefore, no single analytical platform will be sufficient. Specialized sample preparation and detection techniques are required, and advances in NMR and MS technologies have led to enhanced metabonome coverage, which in turn demands improved data analysis approaches. The role of MS in metabonomics is still evolving as instrumentation and software becomes more sophisticated and as researchers realize the strengths and limitations of current technology. MS offers a wide dynamic range, high sensitivity, and reproducible, quantitative analysis. These attributes are essential for addressing the challenges of metabonomics, as the range of metabolite concentrations easily exceeds nine orders of magnitude in biofluids, and the diversity of molecular species ranges from simple amino and organic acids to lipids and complex carbohydrates. Additional challenges arise in generating a comprehensive metabolite profile, downstream data processing and analysis, and structural characterization of important metabolites. A typical workflow of MS-based metabonomics is shown in Figure

  11. Coupling FT Raman and FT SERS microscopy with TLC plates for in situ identification of chemical compounds

    Science.gov (United States)

    Caudin, J. P.; Beljebbar, A.; Sockalingum, G. D.; Angiboust, J. F.; Manfait, M.

    1995-11-01

    Direct analysis of sub-femtogram quantities of chemical compounds on thin layer chromatography plates has been made possible by associating Fourier transform Raman microspectroscopy with SERS spectroscopy. The interfacing elements of the FT Raman microscope system are discussed and optimised such that a lateral resolution on the micron scale is achieved in the sample plane. Micro-FT SERS results obtained from a model biological molecule indicate preservation of molecular conformation upon adsorption at the SERS active surface. With NIR radiation it is thus possible to analyse plates with or without fluorescence indicators.

  12. Generalized second law of thermodynamics in f(T) gravity

    Energy Technology Data Exchange (ETDEWEB)

    Karami, K.; Abdolmaleki, A., E-mail: KKarami@uok.ac.ir, E-mail: AAbdolmaleki@uok.ac.ir [Department of Physics, University of Kurdistan, Pasdaran St., Sanandaj (Iran, Islamic Republic of)

    2012-04-01

    We investigate the validity of the generalized second law (GSL) of gravitational thermodynamics in the framework of f(T) modified teleparallel gravity. We consider a spatially flat FRW universe containing only the pressureless matter. The boundary of the universe is assumed to be enclosed by the Hubble horizon. For two viable f(T) models containing f(T) = T+μ{sub 1}((−T)){sup n} and f(T) = T−μ{sub 2}T(1−e{sup βT{sub 0}/T}), we first calculate the effective equation of state and deceleration parameters. Then, (we investigate the null and strong energy conditions and conclude that a sudden future singularity appears in both models. Furthermore, using a cosmographic analysis we check the viability of two models. Finally, we examine the validity of the GSL and find that for both models it) is satisfied from the early times to the present epoch. But in the future, the GSL is violated for the special ranges of the torsion scalar T.

  13. Model FT631 moisture/density combined gauge

    International Nuclear Information System (INIS)

    Ji Changsong; Dai Zhude; Zhang Jianguo; Zhang Enshang; Huang Jiling; Meng Qingbao

    1990-01-01

    Model FT631 Moisture/Density Combined Gauge has been developed, with which both water content and density, the two parameters of measured medium (soil), are obtained in one act of measurement at the same time. A China patent has been taken for this invention

  14. Vibrational microspectroscopy of food. Raman vs. FT-IR

    DEFF Research Database (Denmark)

    Thygesen, Lisbeth Garbrecht; Løkke, Mette Marie; Micklander, Elisabeth

    2003-01-01

    . The high spatial resolution makes it possible to study areas down to approximately 10x10 mum with FT-IR microspectroscopy and approximately 1 x 1 mum with Raman microspectroscopy. This presentation highlights the advantages and disadvantages of the two microspectroscopic techniques when applied...

  15. Analysis of organophosphorus pesticides using FT-NMR

    International Nuclear Information System (INIS)

    Miyata, Yoshihiko; Takahashi, Yoshikazu; Ando, Hiroaki

    1988-01-01

    A rapid and highly selective method of the identification of 23 kinds of organophosphorus pesticides was develop by using 31 P FT-NMR with 1 H complete decoupling method. Chemical shifts referenced by 85 % H 3 PO 4 were within -4 to 100 ppm, and there was no overlapping among the organophosphorus pesticides used in this experiment. (author)

  16. Determination of cellulose I crystallinity by FT-Raman spectroscopy

    Science.gov (United States)

    Umesh P. Agarwal; Richard S. Reiner; Sally A. Ralph

    2009-01-01

    Two new methods based on FT-Raman spectroscopy, one simple, based on band intensity ratio, and the other, using a partial least-squares (PLS) regression model, are proposed to determine cellulose I crystallinity. In the simple method, crystallinity in semicrystalline cellulose I samples was determined based on univariate regression that was first developed using the...

  17. Textural Properties of Agarose Gels described by FT-Rheology

    NARCIS (Netherlands)

    Klein, C.O.; Venema, P.; Sagis, L.M.C.; Linden, van der E.

    2008-01-01

    Large Amplitude Oscillatory Shear was used to determine the non-linear rheological properties of agarose gels. The analysis was performed with the characteristic functions method based on FT-Rheology, that gives access to a physical interpretation of the non-linear regime. This analysis was then

  18. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Disease T Cells d What Causes MS? Disproved Theories Viruses Clusters d Who Gets MS? Pediatric MS ... of Distinction Lawry Circle Circle of Influence d Planned Giving d Other Ways to Give Donate by ...

  19. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Disease T Cells d What Causes MS? Disproved Theories Viruses Clusters d Who Gets MS? Pediatric MS ... Review of Society's Research Programs d Careers d Leadership Board of Directors Senior Leadership Team Founder Sylvia ...

  20. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... for You and Your Practice Publications for Clinicians Publications for Your Patients MS Navigator Program Programs and Services for Your Patients ... Relapsing-remitting MS (RRMS) Relapsing-remitting MS ( ...

  1. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Disease T Cells d What Causes MS? Disproved Theories Viruses Clusters d Who Gets MS? Pediatric MS ... times as often as men; in PPMS, the number of women and men are approximately equal. RRMS ...

  2. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Disease T Cells d What Causes MS? Disproved Theories Viruses Clusters d Who Gets MS? Pediatric MS ... Community at MSconnection.org Join a Local Support Group Peer Connections: One-on-One Edward M. Dowd ...

  3. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Trials in MS Wellness and Lifestyle Research Diet Vitamin D How and Why Do Scientists Share Results ... The National MS Society is Here to Help Need More Information? We Are Here Our MS Navigators ...

  4. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... working effectively. How does RRMS differ from progressive types of MS? While RRMS is defined by attacks ... Pinterest MS Connection About the Society Vision Careers Leadership Cultural Values Financials News Press Room MS Prevalence ...

  5. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Viruses Clusters d Who Gets MS? Pediatric MS African Americans Hispanics & Latino/as d Multiple Sclerosis FAQs d ... Diet & Nutrition Exercise Heat & Temperature Sensitivity Sleep Vaccinations Women's Health Unhealthy Habits Managing MS and Another Condition ...

  6. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Disproved Theories Viruses Clusters d Who Gets MS? Pediatric MS African Americans Hispanics & Latino/as d Multiple ... Questions to Ask d Resources for Specific Populations Pediatric MS Support Veterans with Multiple Sclerosis d Find ...

  7. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Room Events at a Glance MS the Disease Public Service Announcements In the News Archives d MS ... For Professionals Researchers Physicians Nurses Rehabilitation Professionals Mental Health Professionals Health and Wellness Professionals What Is MS? ...

  8. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Conditions to Rule Out For Clinicians Treating MS Comprehensive Care Find an MS Care Provider Medications Managing ... ADEM) d For Clinicians d Treating MS d Comprehensive Care Developing a Healthcare Team Make the Most ...

  9. Food contaminant analysis at ultra-high mass resolution: application of hybrid linear ion trap - orbitrap mass spectrometry for the determination of the polyether toxins, azaspiracids, in shellfish.

    LENUS (Irish Health Repository)

    2010-10-30

    The biotoxins, azaspiracids (AZAs), from marine phytoplankton accumulate in shellfish and affect human health by causing severe gastrointestinal disturbance, diarrhea, nausea and vomiting. Specific and sensitive methods have been developed and validated for the determination of the most commonly occurring azaspiracid analogs. An LTQ Orbitrap mass spectrometer is a hybrid instrument that combines linear ion trap (LIT) mass spectrometry (MS) with high-resolution Fourier transform (FT) MS and this was exploited to perform simultaneous ultra-high-resolution full-scan MS analysis and collision-induced dissociation (CID) tandem mass spectrometry (MS\\/MS). Using the highest mass resolution setting (100,000 FWHM) in full-scan mode, the methodology was validated for the determination of six AZAs in mussel (Mytilus galloprovincialis) tissue extracts. Ultra-high mass resolution, together with a narrow mass tolerance window of ±2 mDa, dramatically improved detection sensitivity. In addition to employing chromatographic resolution to distinguish between the isomeric azaspiracid analogs, AZA1\\/AZA6 and AZA4\\/AZA5, higher energy collisionally induced dissociation (HCD) fragmentation on selected precursor ions were performed in parallel with full-scan FTMS. Using HCD MS\\/MS, most precursor and product ion masses were determined within 1 ppm of the theoretical m\\/z values throughout the mass spectral range and this enhanced the reliability of analyte identity.For the analysis of mussels (M. galloprovincialis), the method limit of quantitation (LOQ) was 0.010 µg\\/g using full-scan FTMS and this was comparable with the LOQ (0.007 µg\\/g) using CID MS\\/MS. The repeatability data were; intra-day RSD% (1.8-4.4%; n = 6) and inter-day RSD% (4.7-8.6%; n = 3). Application of these methods to the analysis of mussels (M. edulis) that were naturally contaminated with azaspiracids, using high-resolution full-scan Orbitrap MS and low-resolution CID MS\\/MS, produced

  10. Technical Capability Upgrades to the NASA Langley Research Center 8 ft. by 15 ft. Thermal Vacuum Chamber

    Science.gov (United States)

    Thornblom, Mark N.; Beverly, Joshua; O'Connell, Joseph J.; Duncan, Dwight L.

    2016-01-01

    The 8 ft. by 15 ft. thermal vacuum chamber (TVAC), housed in Building 1250 at the NASA Langley Research Center (LaRC), and managed by the Systems Integration and Test Branch within the Engineering Directorate, has undergone several significant modifications to increase testing capability, safety, and quality of measurements of articles under environmental test. Significant modifications include: a new nitrogen distribution manifold for supplying the shroud and other cold surfaces to liquid nitrogen temperatures; a new power supply and distribution system for accurately controlling a quartz IR lamp suite; a suite of contamination monitoring sensors for outgassing measurements and species identification; a new test article support system; signal and power feed-throughs; elimination of unnecessary penetrations; and a new data acquisition and control commanding system including safety interlocks. This paper will provide a general overview of the LaRC 8 ft. by 15 ft. TVAC chamber, an overview of the new technical capabilities, and will illustrate each upgrade in detail, in terms of mechanical design and predicted performance. Additionally, an overview of the scope of tests currently being performed in the chamber will be documented, and sensor plots from tests will be provided to show chamber temperature and pressure performance with actual flight hardware under test.

  11. Technical Capability Upgrades to the NASA Langley Research Center 6 ft. by 6 ft. Thermal Vacuum Chamber

    Science.gov (United States)

    Thornblom, Mark N.; Beverly, Joshua; O'Connell, Joseph J.; Mau, Johnny C.; Duncan, Dwight L.

    2014-01-01

    The 6 ft. by 6 ft. thermal vacuum chamber (TVAC), housed in Building 1250 at the NASA Langley Research Center (LaRC), and managed by the Systems Integration and Test Branch within the Engineering Directorate, has undergone several significant modifications to increase testing capability, safety, and quality of measurements of articles under environmental test. Significant modifications include: a new nitrogen thermal conditioning unit for controlling shroud temperatures from -150degC to +150degC; two horizontal auxiliary cold plates for independent temperature control from -150degC to +200degC; a suite of contamination monitoring sensors for outgassing measurements and species identification; signal and power feed-throughs; new pressure gauges; and a new data acquisition and control commanding system including safety interlocks. This presentation will provide a general overview of the LaRC 6 ft. by 6 ft. TVAC chamber, an overview of the new technical capabilities, and illustrate each upgrade in detail, in terms of mechanical design and predicted performance. Additionally, an overview of the scope of tests currently being performed in the chamber will be documented, and sensor plots from tests will be provided to show chamber temperature and pressure performance with actual flight hardware under test.

  12. Characterization, stoichiometry, and stability of salivary protein-tannin complexes by ESI-MS and ESI-MS/MS.

    Science.gov (United States)

    Canon, Francis; Paté, Franck; Meudec, Emmanuelle; Marlin, Thérèse; Cheynier, Véronique; Giuliani, Alexandre; Sarni-Manchado, Pascale

    2009-12-01

    Numerous protein-polyphenol interactions occur in biological and food domains particularly involving proline-rich proteins, which are representative of the intrinsically unstructured protein group (IUP). Noncovalent protein-ligand complexes are readily detected by electrospray ionization mass spectrometry (ESI-MS), which also gives access to ligand binding stoichiometry. Surprisingly, the study of interactions between polyphenolic molecules and proteins is still an area where ESI-MS has poorly benefited, whereas it has been extensively applied to the detection of noncovalent complexes. Electrospray ionization mass spectrometry has been applied to the detection and the characterization of the complexes formed between tannins and a human salivary proline-rich protein (PRP), namely IB5. The study of the complex stability was achieved by low-energy collision-induced dissociation (CID) measurements, which are commonly implemented using triple quadrupole, hybrid quadrupole time-of-flight, or ion trap instruments. Complexes composed of IB5 bound to a model polyphenol EgCG have been detected by ESI-MS and further analyzed by MS/MS. Mild ESI interface conditions allowed us to observe intact noncovalent PRP-tannin complexes with stoichiometries ranging from 1:1 to 1:5. Thus, ESI-MS shows its efficiency for (1) the study of PRP-tannin interactions, (2) the determination of stoichiometry, and (3) the study of complex stability. We were able to establish unambiguously both their stoichiometries and their overall subunit architecture via tandem mass spectrometry and solution disruption experiments. Our results prove that IB5.EgCG complexes are maintained intact in the gas phase.

  13. Hybrid pine for tough sites

    International Nuclear Information System (INIS)

    Davidson, W.H.

    1994-01-01

    A test planting of 30 first- and second-generation pitch x loblolly pine (pinus rigida x P. taeda) hybrids was established on a West Virginia minesoil in 1985. The site was considered orphaned because earlier attempts at revegetation were unsuccessful. The soil was acid (pH 4.6), lacking in nutrients, and compacted. Vegetation present at the time of planting consisted of a sparse cover of tall fescue (Festuca arundinacea) and poverty grass (Danthonia spicata) and a few sourwood (Oxydendrum arboreum) and mountain laurel (Kalmia latifolia) seedlings. In the planting trial, 30 different hybrids were set out in 4 tree linear plots replicated 5 times. The seedlings had been grown in containers for 1 yr before outplanting. Evaluations made after 6 growing seasons showed overall plantation survival was 93%; six hybrids and one open-pollinated cross survived 100%. Individual tree heights ranged from 50 to 425 cm with a plantation average of 235 cm (7.7 ft). Eleven of the hybrids had average heights that exceeded the plantation average. Another test planting of tree and shrub species on this site has very poor survival. Therefore, pitch x loblolly hybrid pine can be recommended for reclaiming this and similar sites

  14. Prospects for Hybrid Breeding in Bioenergy Grasses

    DEFF Research Database (Denmark)

    Aguirre, Andrea Arias; Studer, Bruno; Frei, Ursula

    2012-01-01

    , we address crucial topics to implement hybrid breeding, such as the availability and development of heterotic groups, as well as biological mechanisms for hybridization control such as self-incompatibility (SI) and male sterility (MS). Finally, we present potential hybrid breeding schemes based on SI...... of different hybrid breeding schemes to optimally exploit heterosis for biomass yield in perennial ryegrass (Lolium perenne L.) and switchgrass (Panicum virgatum), two perennial model grass species for bioenergy production. Starting with a careful evaluation of current population and synthetic breeding methods...

  15. ESI(+-MS and GC-MS Study of the Hydrolysis of N-Azobenzyl Derivatives of Chitosan

    Directory of Open Access Journals (Sweden)

    Fernanda S. Pereira

    2014-10-01

    Full Text Available New N-p-chloro-, N-p-bromo-, and N-p-nitrophenylazobenzylchitosan derivatives, as well as the corresponding azophenyl and azophenyl-p-sulfonic acids, were synthesized by coupling N-benzylvchitosan with aryl diazonium salts. The synthesized molecules were analyzed by UV-Vis, FT-IR, 1H-NMR and 15N-NMR spectroscopy. The capacity of copper chelation by these materials was studied by AAS. Chitosan and the derivatives were subjected to hydrolysis and the products were analyzed by ESI(+-MS and GC-MS, confirming the formation of N-benzyl chitosan. Furthermore, the MS results indicate that a nucleophilic aromatic substitution (SnAr reaction occurs under hydrolysis conditions, yielding chloroaniline from N-p-bromo-, and N-p-nitrophenylazo-benzylchitosan as well as bromoaniline from N-p-chloro-, and N-p-nitrophenylazobenzyl-chitosan.

  16. Analysis of polar organic contaminants in surface water of the northern Adriatic Sea by solid-phase extraction followed by ultrahigh-pressure liquid chromatography-QTRAP® MS using a hybrid triple-quadrupole linear ion trap instrument.

    Science.gov (United States)

    Loos, Robert; Tavazzi, Simona; Paracchini, Bruno; Canuti, Elisabetta; Weissteiner, Christof

    2013-07-01

    Water-soluble polar organic contaminants are discharged by rivers, cities, and ships into the oceans. Little is known on the fate, pollution effects, and thresholds of toxic chemical mixtures in the marine environment. A new trace analytical method was developed for the multi-compound analysis of polar organic chemical contaminants in marine waters. The method is based on automated solid-phase extraction (SPE) of one-liter water samples followed by ultrahigh-pressure liquid chromatography triple-quadrupole linear ion-trap mass spectrometry (UHPLC-QTRAP(®) MS). Marine water samples from the open Adriatic Sea taken 16 km offshore from Venice (Italy) were analyzed. Method limits of quantification (LOQs) in the low picogram per liter (pg/l) concentration range were achieved. Among the 67 target chemicals analyzed, 45 substances could be detected above the LOQ. The chemicals detected at the highest concentrations were caffeine (up to 367 ng/l), nitrophenol (36 ng/l), 2,4-dinitrophenol (34 ng/l), 5-methyl-1H-benzotriazole (18.5 ng/l), sucralose (11 ng/l), 1H-benzotriazole (9.2 ng/l), terbuthylazine (9 ng/l), alachlor (7.7 ng/l), atrazine-desisopropyl (6.6 ng/l), diethyltoluamide (DEET) (5.0 ng/l), terbuthylazine-desethyl (4.3 ng/l), metolachlor (2.8 ng/l), perfluorooctanoic acid (PFOA) (2.5 ng/l), perfluoropentanoic acid (PFPeA) (2.3 ng/l), linuron (2.3 ng/l), perfluorohexanoic acid (PFHxA) (2.2 ng/l), diuron (2.0 ng/l), perfluorohexane sulfonate (PFHxS) (1.6 ng/l), simazine (1.6 ng/l), atrazine (1.5 ng/l), and perfluorooctane sulfonate (PFOS) (1.3 ng/l). Higher concentrations were detected during summer due to increased levels of tourist activity during this period.

  17. Isolation and functional characterization of JcFT, a FLOWERING LOCUS T (FT) homologous gene from the biofuel plant Jatropha curcas.

    Science.gov (United States)

    Li, Chaoqiong; Luo, Li; Fu, Qiantang; Niu, Longjian; Xu, Zeng-Fu

    2014-05-08

    Physic nut (Jatropha curcas L.) is a potential feedstock for biofuel production because Jatropha oil is highly suitable for the production of the biodiesel and bio-jet fuels. However, Jatropha exhibits low seed yield as a result of unreliable and poor flowering. FLOWERING LOCUS T (FT) -like genes are important flowering regulators in higher plants. To date, the flowering genes in Jatropha have not yet been identified or characterized. To better understand the genetic control of flowering in Jatropha, an FT homolog was isolated from Jatropha and designated as JcFT. Sequence analysis and phylogenetic relationship of JcFT revealed a high sequence similarity with the FT genes of Litchi chinensis, Populus nigra and other perennial plants. JcFT was expressed in all tissues of adult plants except young leaves, with the highest expression level in female flowers. Overexpression of JcFT in Arabidopsis and Jatropha using the constitutive promoter cauliflower mosaic virus 35S or the phloem-specific promoter Arabidopsis SUCROSE TRANSPORTER 2 promoter resulted in an extremely early flowering phenotype. Furthermore, several flowering genes downstream of JcFT were up-regulated in the JcFT-overexpression transgenic plant lines. JcFT may encode a florigen that acts as a key regulator in flowering pathway. This study is the first to functionally characterize a flowering gene, namely, JcFT, in the biofuel plant Jatropha.

  18. The characterization of natural gemstones using non-invasive FT-IR spectroscopy: New data on tourmalines.

    Science.gov (United States)

    Mercurio, Mariano; Rossi, Manuela; Izzo, Francesco; Cappelletti, Piergiulio; Germinario, Chiara; Grifa, Celestino; Petrelli, Maurizio; Vergara, Alessandro; Langella, Alessio

    2018-02-01

    Fourteen samples of tourmaline from the Real Museo Mineralogico of Federico II University (Naples) have been characterized through multi-methodological investigations (EMPA-WDS, SEM-EDS, LA-ICP-MS, and FT-IR spectroscopy). The samples show different size, morphology and color, and are often associated with other minerals. Data on major and minor elements allowed to identify and classify tourmalines as follows: elbaites, tsilaisite, schorl, dravites, uvites and rossmanite. Non-invasive, non-destructive FT-IR and in-situ analyses were carried out on the same samples to validate this chemically-based identification and classification. The results of this research show that a complete characterization of this mineral species, usually time-consuming and expensive, can be successfully achieved through non-destructive FT-IR technique, thus representing a reliable tool for a fast classification extremely useful to plan further analytical strategies, as well as to support gemological appraisals. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Performance of laser ablation. Quadrupole-based ICP-MS coupling for the analysis of single micrometric uranium particles

    International Nuclear Information System (INIS)

    Fabien Pointurier; Amelie Hubert; Anne-Claire Pottin

    2013-01-01

    In this paper we describe the application of laser ablation-inductively coupled plasma-mass spectrometry (LA-ICP-MS) coupling to particle analysis, i.e., the determination of the isotopic composition of micrometric uranium particles. The performances of this analysis technique are compared with those of the two reference particle analysis techniques: secondary ion mass spectrometry (SIMS) and fission track-thermo-ionization mass spectrometry (FT-TIMS), based on the measurement of the isotopic ratios of 235 U/ 238 U in particles present in an inter-comparison particulate sample. The agreement of the results obtained using LA-ICP-MS with target values and with the results obtained using FT-TIMS and SIMS was good. Accuracy was equivalent to that of the other two techniques (±3 % deviation). However, relative experimental uncertainties present with LA-ICP-MS (7 %) were higher than those present with FT-TIMS (4.5 %) and SIMS (3 %). Furthermore, measurement yield of LA-ICP-MS coupling was close to that obtained with the same quadrupole ICP-MS for the measurement of a liquid sample (∼10 -4 ), but lower than that obtained with FT-TIMS and SIMS, respectively, by a factor of 10 and 20, although the particles analyzed using LA-ICP-MS were most likely smaller (diameter ∼0.6 μm, containing 4-7 fg of 235 U). Nevertheless, thanks to the brevity of the signals obtained, the detection capacity for low isotopic concentrations by LA-ICP-MS coupling is equivalent to that of FT-TIMS, although it remains well below that of SIMS (x 15). However, with more sensitive double focusing ICP-MS, performances equivalent to those achieved using SIMS could be obtained. (author)

  20. FT-IR Microspectroscopy of Rat Ear Cartilage.

    Directory of Open Access Journals (Sweden)

    Benedicto de Campos Vidal

    Full Text Available Rat ear cartilage was studied using Fourier transform-infrared (FT-IR microspectroscopy to expand the current knowledge which has been established for relatively more complex cartilage types. Comparison of the FT-IR spectra of the ear cartilage extracellular matrix (ECM with published data on articular cartilage, collagen II and 4-chondroitin-sulfate standards, as well as of collagen type I-containing dermal collagen bundles (CBs with collagen type II, was performed. Ear cartilage ECM glycosaminoglycans (GAGs were revealed histochemically and as a reduction in ECM FT-IR spectral band heights (1140-820 cm-1 after testicular hyaluronidase digestion. Although ear cartilage is less complex than articular cartilage, it contains ECM components with a macromolecular orientation as revealed using polarization microscopy. Collagen type II and GAGs, which play a structural role in the stereo-arrangement of the ear cartilage, contribute to its FT-IR spectrum. Similar to articular cartilage, ear cartilage showed that proteoglycans add a contribution to the collagen amide I spectral region, a finding that does not recommend this region for collagen type II quantification purposes. In contrast to articular cartilage, the symmetric stretching vibration of -SO3- groups at 1064 cm-1 appeared under-represented in the FT-IR spectral profile of ear cartilage. Because the band corresponding to the asymmetric stretching vibration of -SO3- groups (1236-1225 cm-1 overlapped with that of amide III bands, it is not recommended for evaluation of the -SO3- contribution to the FT-IR spectrum of the ear cartilage ECM. Instead, a peak (or shoulder at 1027-1016 cm-1 could be better considered for this intent. Amide I/amide II ratios as calculated here and data from the literature suggest that protein complexes of the ear cartilage ECM are arranged with a lower helical conformation compared to pure collagen II. The present results could motivate further studies on this tissue

  1. FT-NIR: A Tool for Process Monitoring and More.

    Science.gov (United States)

    Martoccia, Domenico; Lutz, Holger; Cohen, Yvan; Jerphagnon, Thomas; Jenelten, Urban

    2018-03-30

    With ever-increasing pressure to optimize product quality, to reduce cost and to safely increase production output from existing assets, all combined with regular changes in terms of feedstock and operational targets, process monitoring with traditional instruments reaches its limits. One promising answer to these challenges is in-line, real time process analysis with spectroscopic instruments, and above all Fourier-Transform Near Infrared spectroscopy (FT-NIR). Its potential to afford decreased batch cycle times, higher yields, reduced rework and minimized batch variance is presented and application examples in the field of fine chemicals are given. We demonstrate that FT-NIR can be an efficient tool for improved process monitoring and optimization, effective process design and advanced process control.

  2. Constraining f(T) gravity in the Solar System

    Energy Technology Data Exchange (ETDEWEB)

    Iorio, Lorenzo [Ministero dell' Istruzione dell' Università e della Ricerca (M.I.U.R), Viale Unità di Italia 68, 70125 Bari (Italy); Radicella, Ninfa [Dipartimento di Fisica E.R. Caianiello, Università di Salerno, Via Giovanni Paolo II 132, Fisciano (Italy); Ruggiero, Matteo Luca, E-mail: lorenzo.iorio@libero.it, E-mail: ninfa.radicella@sa.infn.it, E-mail: matteo.ruggiero@polito.it [DISAT, Politecnico di Torino, Corso Duca degli Abruzzi 24, Torino (Italy)

    2015-08-01

    In the framework of f(T) theories of gravity, we solve the field equations for f(T)=T+α T{sup n} in the weak-field approximation and for spherical symmetry spacetime. Since f(T)=T corresponds to Teleparallel Gravity, which is equivalent to General Relativity, the non linearity of the Lagrangian are expected to produce perturbations of the general relativistic solutions, parameterized by α. Hence, we use the f(T) solutions to model the gravitational field of the Sun and exploit data from accurate radio-tracking of spacecrafts orbiting Mercury and Saturn to infer preliminary bounds on the model parameter α and on the cosmological constant Λ.

  3. In vivo release of FT-207 from irradiation polymerized composites

    International Nuclear Information System (INIS)

    Xie Huaijiang; Kou Qinghe; Song Juzhong; Peng Tao; Chen Xiaohui; Zhang Dexi

    1999-01-01

    Polymer-drugs composite with long periods of controlled slow release was made by radiation induced polymerization in room temperature. In experiment in vivo, the composite was implanted subcutaneously the back of rabbits. The concentration of 1-(2-tetrahydrofuryl)-5-fluorouracil (FT-207) was determined by HPLC. The results of test showed that the concentration of serum drug is 1.0 μg/mL after 1 week in the polymer-drug composites group. The drug concentration of tissue surrounding the composites is 76.2 +- 10.4 μg/mL. The drug concentration in the far organ (e.g.the lung 1.2 +- 0.5 μg/mL) is lower than the tissue surrounding the composite. The serum drug is higher and shorter time by the routine methods. The serum concentration of FT-207 is lower an retarded by implanted

  4. Applications of FT-IR spectrophotometry in cancer diagnostics.

    Science.gov (United States)

    Bunaciu, Andrei A; Hoang, Vu Dang; Aboul-Enein, Hassan Y

    2015-01-01

    This review provides a brief background to the application of infrared spectroscopy, including Fourier transform-infrared spectroscopy, in biological fluids. It is not meant to be complete or exhaustive but to provide the reader with sufficient background for selected applications in cancer diagnostics. Fourier transform-infrared spectroscopy (FT-IR) is a fast and nondestructive analytical method. The infrared spectrum of a mixture serves as the basis to quantitate its constituents, and a number of common clinical chemistry tests have proven to be feasible using this approach. This review focuses on biomedical FT-IR applications, published in the period 2009-2013, used for early detection of cancer through qualitative and quantitative analysis.

  5. FT-IR spectroscopy of lipoproteins—A comparative study

    Science.gov (United States)

    Krilov, Dubravka; Balarin, Maja; Kosović, Marin; Gamulin, Ozren; Brnjas-Kraljević, Jasminka

    2009-08-01

    FT-IR spectra, in the frequency region 4000-600 cm -1, of four major lipoprotein classes: very low density lipoprotein (VLDL), low density lipoprotein (LDL) and two subclasses of high density lipoproteins (HDL 2 and HDL 3) were analyzed to obtain their detailed spectral characterization. Information about the protein domain of particle was obtained from the analysis of amide I band. The procedure of decomposition and curve fitting of this band confirms the data already known about the secondary structure of two different apolipoproteins: apo A-I in HDL 2 and HDL 3 and apo B-100 in LDL and VLDL. For information about the lipid composition and packing of the particular lipoprotein the well expressed lipid bands in the spectra were analyzed. Characterization of spectral details in the FT-IR spectrum of natural lipoprotein is necessary to study the influence of external compounds on its structure.

  6. Laser Spark Formamide Decomposition Studied by FT-IR Spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Ferus, Martin; Kubelík, Petr; Civiš, Svatopluk

    2011-01-01

    Roč. 115, č. 44 (2011), s. 12132-12141 ISSN 1089-5639 R&D Projects: GA AV ČR IAA400400705; GA AV ČR IAAX00100903; GA ČR GAP208/10/2302 Institutional research plan: CEZ:AV0Z40400503 Keywords : FT-IR spectroscopy * high-power laser * induced dielectric-breakdown Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.946, year: 2011

  7. Generalized Noether symmetry in f(T) gravity

    International Nuclear Information System (INIS)

    Mohseni Sadjadi, H.

    2012-01-01

    We consider modified teleparallel gravity (f(T) gravity), as a framework to explain the present accelerated expansion of the universe. The matter component is assumed to be cold dark matter. To find the explicit form of the function f, we utilize generalized Noether theorem and use generalized vector fields as variational symmetries of the corresponding Lagrangian. We study the cosmological consequences of the obtained results.

  8. Wormholes in a viable f(T) gravity

    Energy Technology Data Exchange (ETDEWEB)

    Jamil, Mubasher [National University of Sciences and Technology (NUST), Center for Advanced Mathematics and Physics (CAMP), Islamabad (Pakistan); Eurasian National University, Eurasian International Center for Theoretical Physics, Astana (Kazakstan (Kazakhstan)); Momeni, Davood; Myrzakulov, Ratbay [Eurasian National University, Eurasian International Center for Theoretical Physics, Astana (Kazakstan (Kazakhstan))

    2013-01-15

    In this paper, we derive some new exact solutions of static wormholes in f(T) gravity. We discuss independent cases of the pressure components including isotropic and anisotropic pressure. Lastly we consider radial pressure satisfying a barotropic equation of state. We also check the behavior of null energy condition (NEC) for each case and observe that it is violated for the anisotropic case, while it is satisfied for isotropic and barotropic cases. (orig.)

  9. Completely automated open-path FT-IR spectrometry.

    Science.gov (United States)

    Griffiths, Peter R; Shao, Limin; Leytem, April B

    2009-01-01

    Atmospheric analysis by open-path Fourier-transform infrared (OP/FT-IR) spectrometry has been possible for over two decades but has not been widely used because of the limitations of the software of commercial instruments. In this paper, we describe the current state-of-the-art of the hardware and software that constitutes a contemporary OP/FT-IR spectrometer. We then describe advances that have been made in our laboratory that have enabled many of the limitations of this type of instrument to be overcome. These include not having to acquire a single-beam background spectrum that compensates for absorption features in the spectra of atmospheric water vapor and carbon dioxide. Instead, an easily measured "short path-length" background spectrum is used for calculation of each absorbance spectrum that is measured over a long path-length. To accomplish this goal, the algorithm used to calculate the concentrations of trace atmospheric molecules was changed from classical least-squares regression (CLS) to partial least-squares regression (PLS). For calibration, OP/FT-IR spectra are measured in pristine air over a wide variety of path-lengths, temperatures, and humidities, ratioed against a short-path background, and converted to absorbance; the reference spectrum of each analyte is then multiplied by randomly selected coefficients and added to these background spectra. Automatic baseline correction for small molecules with resolved rotational fine structure, such as ammonia and methane, is effected using wavelet transforms. A novel method of correcting for the effect of the nonlinear response of mercury cadmium telluride detectors is also incorporated. Finally, target factor analysis may be used to detect the onset of a given pollutant when its concentration exceeds a certain threshold. In this way, the concentration of atmospheric species has been obtained from OP/FT-IR spectra measured at intervals of 1 min over a period of many hours with no operator intervention.

  10. Technology development for iron F-T catalysts. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Frame, R.R.; Gala, H.B.

    1994-08-01

    The objectives of this work were twofold. The first objective was to design and construct a pilot plant for preparing precipitated iron oxide F-T precursors and demonstrate that the rate of production from this plant is equivalent to 100 lbs/day of dried metal oxide. Secondly, these precipitates were to be used to prepare catalysts capable of achieving 88% CO + H{sub 2} conversion with {le} 5 mole percent selectivity to methane + ethane.

  11. Computer simulation of FT-NMR multiple pulse experiment

    Science.gov (United States)

    Allouche, A.; Pouzard, G.

    1989-04-01

    Using the product operator formalism in its real form, SIMULDENS expands the density matrix of a scalar coupled nuclear spin system and simulates analytically a large variety of FT-NMR multiple pulse experiments. The observable transverse magnetizations are stored and can be combined to represent signal accumulation. The programming language is VAX PASCAL, but a MacIntosh Turbo Pascal Version is also available.

  12. Computer simulation of FT-NMR multiple pulse experiment

    International Nuclear Information System (INIS)

    Allouche, A.; Pouzard, G.

    1989-01-01

    Using the product operator formalism in its real form, SIMULDENS expands the density matrix of a scalar coupled nuclear spin system and simulates analytically a large variety of FT-NMR multiple pulse experiments. The observable transverse magnetizations are stored and can be combined to represent signal accumulation. The programming language is VAX PASCAL, but a MacIntosh Turbo Pascal Version is also available. (orig.)

  13. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... the Challenges of MS You CAN! Webcasts DVDs Books For Kids: Keep S'myelin Información en Español Brochures ... Managing MS and Another Condition Aging with MS Anesthesia and Surgery Managing Your MS d Emotional Well- ...

  14. Determination of Glyphosate Levels in Breast Milk Samples from Germany by LC-MS/MS and GC-MS/MS

    NARCIS (Netherlands)

    Steinborn, Angelika; Alder, Lutz; Michalski, Britta; Zomer, Paul; Bendig, Paul; Martinez, Sandra Aleson; Mol, Hans G.J.; Class, Thomas J.; Costa Pinheiro, Nathalie

    2016-01-01

    This study describes the validation and application of two independent analytical methods for the determination of glyphosate in breast milk. They are based on liquid chromatography-tandem mass spectrometry (LC-MS/MS) and gas chromatography-tandem mass spectrometry (GC-MS/MS), respectively. For

  15. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... MS Relapsing-remitting MS (RRMS) Share this page Facebook Twitter Email Relapsing-remitting MS (RRMS) Relapsing-remitting ... Here Start Here Colophon Stay Informed Join Us Facebook Twitter LinkedIn YouTube Pinterest MS Connection About the ...

  16. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... the Challenges of MS You CAN! Webcasts DVDs Books For Kids: Keep S'myelin Información en Español Brochures ... MS Managing MS Resources for You and Your Practice Publications for Clinicians Publications for Your Patients MS ...

  17. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Relapsing-remitting MS (RRMS) Share this page Facebook Twitter Email Relapsing-remitting MS (RRMS) Relapsing-remitting MS ( ... Start Here Colophon Stay Informed Join Us Facebook Twitter LinkedIn YouTube Pinterest MS Connection About the Society ...

  18. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Become an MS Activist Take Action Current Advocacy Issues Advocacy Results Advocacy News d Raise Awareness d ... MS are more likely to experience gradually worsening problems with walking and mobility, along with whatever other symptoms they may have. Diagnosing relapsing-remitting MS (RRMS) Learn More Learn More ... Room MS Prevalence ...

  19. Characterization of FLOWERING LOCUS T1 (FT1 gene in Brachypodium and wheat.

    Directory of Open Access Journals (Sweden)

    Bo Lv

    Full Text Available The phase transition from vegetative to reproductive growth is a critical event in the life cycle of flowering plants. FLOWERING LOCUS T (FT plays a central role in the regulation of this transition by integrating signals from multiple flowering pathways in the leaves and transmitting them to the shoot apical meristem. In this study, we characterized FT homologs in the temperate grasses Brachypodium distachyon and polyploid wheat using transgenic and mutant approaches. Downregulation of FT1 by RNAi was associated with a significant downregulation of the FT-like genes FT2 and FT4 in Brachypodium and FT2 and FT5 in wheat. In a transgenic wheat line carrying a highly-expressed FT1 allele, FT2 and FT3 were upregulated under both long and short days. Overexpression of FT1 caused extremely early flowering during shoot regeneration in both Brachypodium and hexaploid wheat, and resulted in insufficient vegetative tissue to support the production of viable seeds. Downregulation of FT1 transcripts by RNA interference (RNAi resulted in non-flowering Brachypodium plants and late flowering plants (2-4 weeks delay in wheat. A similar delay in heading time was observed in tetraploid wheat plants carrying mutations for both FT-A1 and FT-B1. Plants homozygous only for mutations in FT-B1 flowered later than plants homozygous only for mutations in FT-A1, which corresponded with higher transcript levels of FT-B1 relative to FT-A1 in the early stages of development. Taken together, our data indicate that FT1 plays a critical role in the regulation of flowering in Brachypodium and wheat, and that this role is associated with the simultaneous regulation of other FT-like genes. The differential effects of mutations in FT-A1 and FT-B1 on wheat heading time suggest that different allelic combinations of FT1 homoeologs could be used to adjust wheat heading time to improve adaptation to changing environments.

  20. Characterization and identification of microorganisms by FT-IR microspectrometry

    Science.gov (United States)

    Ngo-Thi, N. A.; Kirschner, C.; Naumann, D.

    2003-12-01

    We report on a novel FT-IR approach for microbial characterization/identification based on a light microscope coupled to an infrared spectrometer which offers the possibility to acquire IR-spectra of microcolonies containing only few hundred cells. Microcolony samples suitable for FT-IR microspectroscopic measurements were obtained by a replica technique with a stamping device that transfers spatially accurate cells of microcolonies growing on solid culture plates to a special, IR-transparent or reflecting stamping plate. High quality spectra could be recorded either by applying the transmission/absorbance or the reflectance/absorbance mode of the infrared microscope. Signal to noise ratios higher than 1000 were obtained for microcolonies as small as 40 μm in diameter. Reproducibility levels were established that allowed species and strain identification. The differentiation and classification capacity of the FT-IR microscopic technique was tested for different selected microorganisms. Cluster and factor analysis methods were used to evaluate the complex spectral data. Excellent discrimination between bacteria and yeasts, and at the same time Gram-negative and Gram-positive bacterial strains was obtained. Twenty-two selected strains of different species within the genus Staphylococcus were repetitively measured and could be grouped into correct species cluster. Moreover, the results indicated that the method allows also identifications at the subspecies level. Additionally, the new approach allowed spectral mapping analysis of single colonies which provided spatially resolved characterization of growth heterogeneity within complex microbial populations such as colonies.

  1. Thermodynamics and cosmological reconstruction in f(T , B) gravity

    Science.gov (United States)

    Bahamonde, Sebastian; Zubair, M.; Abbas, G.

    2018-03-01

    Recently, it was formulated a teleparallel theory called f(T , B) gravity which connects both f(T) and f(R) under suitable limits. In this theory, the function in the action is assumed to depend on the torsion scalar T and also on a boundary term related with the divergence of torsion, B = 2∇μTμ. In this work, we study different features of a flat Friedmann-Lemaître-Robertson-Walker (FLRW) cosmology in this theory. First, we show that the FLRW equations can be transformed to the form of Clausius relation TˆhSeff = - dE + WdV, where Tˆh is the horizon temperature and Seff is the entropy which contains contributions both from horizon entropy and an additional entropy term introduced due to the non-equilibrium. We also formulate the constraint for the validity of the generalised second law of thermodynamics (GSLT). Additionally, using a cosmological reconstruction technique, we show that both f(T , B) and - T + F(B) gravity can mimic power-law, de-Sitter and ΛCDM models. Finally, we formulate the perturbed evolution equations and analyse the stability of some important cosmological solutions.

  2. ICP-MS Workshop

    Energy Technology Data Exchange (ETDEWEB)

    Carman, April J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Eiden, Gregory C. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2014-11-01

    This is a short document that explains the materials that will be transmitted to LLNL and DNN HQ regarding the ICP-MS Workshop held at PNNL June 17-19th. The goal of the information is to pass on to LLNL information regarding the planning and preparations for the Workshop at PNNL in preparation of the SIMS workshop at LLNL.

  3. Changes of serum FT3, FT4, sTSH, TRAb, TGA and TMA concentrations in Graves' patients treated with 131I and clinical significances

    International Nuclear Information System (INIS)

    Sun Wenwei; Wei Liqin; Zhao Jie; Ma Qingjie; Sun Hui

    2006-01-01

    Objective: To study the clinical significances of serum FT 3 , FT 4 , sTSH, TRAb, TGA and TMA concentration changes in Graves' patients before and after, 131 I treatment. Methods: The serum FT 3 , FT 4 , sTSH; TRAb, TGA and TMA concentrations before treatment, 3, 6, 12 and 18 months after therapy in 172 Graves' patients and 43 normal controls were obtained by time-resolved fluoroimmunoassay technique. Results: FT 3 and FT 4 concentrations showed an obvious decrease 3 months after treatment, while sTSH and TRAb had remarkable high values, as TGA and TMA demonstrated a trend to increase. FT 3 , FT 4 and sTSH concentrations were close to control group 6 months after treatment, TRAb had a decline trend. All the six indexes approached to normal 18 months after treatment. Conclusion: It is of great of significance for the Graves' patients to accept the developmental observation of serum FT 3 , FT 4 , and sTSH, TRAb, TGA and TMA concentrations before and after 131 I therapy, which provides a great of positive information for therapy guiding, observation and prognosis. (authors)

  4. Characterisation of 1,3-diammonium propylselenate monohydrate by XRD, FT-IR, FT-Raman, DSC and DFT studies

    Science.gov (United States)

    Thirunarayanan, S.; Arjunan, V.; Marchewka, M. K.; Mohan, S.; Atalay, Yusuf

    2016-03-01

    The crystals of 1,3-diammonium propylselenate monohydrate (DAPS) were prepared and characterised X-ray diffraction (XRD), FT-IR, FT-Raman spectroscopy, and DFT/B3LYP methods. It comprises protonated propyl ammonium moieties (diammonium propyl cations), selenate anions and water molecule which are held together by a number of hydrogen bonds and form infinite chains. The XRD data confirm the transfer of two protons from selenic acid to 1,3-diaminopropane molecule. The DAPS complex is stabilised by the presence of O-H···O and N-H···O hydrogen bonds and the electrostatic interactions as well. The N···O and O···O bond distances are 2.82-2.91 and 2.77 Å, respectively. The FT-IR and FT-Raman spectra of 1,3-diammonium propyl selenate monohydrate are recorded and the complete vibrational assignments have been discussed. The geometry is optimised by B3LYP method using 6-311G, 6-311+G and 6-311+G* basis sets and the energy, structural parameters, vibrational frequencies, IR and Raman intensities are determined. Differential scanning colorimetry (DSC) data were also presented to analyse the possibility of the phase transition. Complete natural bonding orbital (NBO) analysis is carried out to analyse the intramolecular electronic interactions and their stabilisation energies. The electrostatic potential of the complex lies in the range +1.902e × 10-2 to -1.902e × 10-2. The limits of total electron density of the complex is +8.43e × 10-2 to -8.43e × 10-2.

  5. FT-Raman and FT-Infrared investigations of archaeological artefacts from Foeni Neolithic site (Banat, Romania

    Directory of Open Access Journals (Sweden)

    Simona Cîntă Pînzaru

    2008-08-01

    Full Text Available An impressive collection of chert artefacts from the Foeni Neolithic archaeological site (Timiş County, Banat region, Romania is hosted by the Banat Museum in Timişoara. A representative set of seven specimens was non-destructively investigated using FT-Raman and ATR-FT-IR spectroscopy. The research was carried out for checking if these readily-available, non-destructive, fast, and cheap methods, which do not require preliminary sample preparation could provide significant information for characterizing the mineral composition of chert artefacts. Based on vibrational data, it was confirmed that the raw material was represented by microcrystalline quartz and moganite, with local concentrations of accessory minerals (calcite, dolomite, and clay minerals. In spite of their wide macroscopic heterogeneity (colour, transparency, based on single point FT-Raman measurements the chert artefacts could not be assigned to distinctive groups of raw silica materials, in order to provide specific arguments for provenance studies. However, the presence of specific accessory minerals (dolomite, illite pointed to distinctive genetic conditions in the case of one lithic material. Sets of measurements (mapping are required for statistically characterizing each artefact specimen. IR data were less significant, due to the rough surface texture of the specimens in contact with the ZnSe crystal of the ATR-FT-IR module. However, illite was identified based solely on its contribution to the IR spectrum. This pioneering study on chert artefacts from Romania based on optical spectroscopic methods shows that there are good premises for a systematic investigation of highly-valuable museum collections, in particular in terms of chert geology.

  6. Linkage mapping of a dominant male sterility gene Ms-cd1 in Brassica oleracea

    NARCIS (Netherlands)

    Wang, X.; Lou, P.; Bonnema, A.B.; Yang, Boujun; He, H.; Zhang, Y.; Fang, Z.

    2005-01-01

    The dominant male sterility gene Ms-cd1 (c, cabbage; d, dominant) was identified as a spontaneous mutation in the spring cabbage line 79-399-3. The Ms-cd1 gene is successfully applied in hybrid seed production of several Brassica oleracea cultivars in China. Amplified fragment length polymorphism

  7. Molecular mapping of MS-cd 1 gene in Chinese kale | Zhang ...

    African Journals Online (AJOL)

    A dominant male sterility (DGMS) line 79-399-3 was developed from spontaneous mutation in Brassica oleracea var. capitata and has been widely used in the production of hybrid cultivar in China. In this line, male sterility is controlled by a dominant gene Ms-cd1. In the present study, primary mapping of Ms-cd1 was ...

  8. Hybrid reactors

    International Nuclear Information System (INIS)

    Moir, R.W.

    1980-01-01

    The rationale for hybrid fusion-fission reactors is the production of fissile fuel for fission reactors. A new class of reactor, the fission-suppressed hybrid promises unusually good safety features as well as the ability to support 25 light-water reactors of the same nuclear power rating, or even more high-conversion-ratio reactors such as the heavy-water type. One 4000-MW nuclear hybrid can produce 7200 kg of 233 U per year. To obtain good economics, injector efficiency times plasma gain (eta/sub i/Q) should be greater than 2, the wall load should be greater than 1 MW.m -2 , and the hybrid should cost less than 6 times the cost of a light-water reactor. Introduction rates for the fission-suppressed hybrid are usually rapid

  9. VT 10 ft Contour Lines generated from bare earth lidar - Chittenden

    Data.gov (United States)

    Vermont Center for Geographic Information — (Link to Metadata) ElevationContours_CN10T (10ft contours) was extracted from ElevationContours_CN2T (2ft contours), which was generated by USGS from the 2004...

  10. Performance Monitoring of a Nearshore Berm at Ft. Myers Beach, Florida

    Science.gov (United States)

    2013-08-01

    Figure 14. Establishing a temporary benchmark. ERDC/CHL TR-13-11 28 Visually estimated vegetation/ toe -of- dune line, MHHW line (identified...sediment samples were taken at the toe of the dune (where present), backbeach, high tide line, mean sea level, low tide line, and then at approximately...2-ft, 4-ft, 6-ft, and 8-ft water depths. In the berm area, surface sediment samples were taken at the toe of the dune (where present), backbeach

  11. FT4 Data Analysis Summary (SSI-ARC)

    Science.gov (United States)

    Isaacson, Douglas R.; Gong, Chester; Reardon, Scott Edward; Santiago, Confesor

    2016-01-01

    Standards for Unmanned Aircraft System (UAS) Detect-and-Avoid (DAA) systems are currently being developed under the auspices of the RTCA Special Committee 228 (SC-228). To support the development of these standards, a series of flight tests has been conducted at NASAs Armstrong Flight Research Center (NASA-AFRC). The fourth in this series of flight test activities (Flight Test 4, or simply FT4) was conducted during the Spring and Summer of 2016. FT4 supported the objectives of numerous organizations working toward UAS DAA Minimum Operational Performance Standards (MOPS) and UAS DAA Radar MOPS. The summary provided herein is limited to the objectives, analysis and conclusions of the NASA Ames Research Center (NASA-ARC) SSI team toward the refinement of UAS DAA MOPS. This document provides a high-level overview of FT4 and the SSI-ARC objectives, a summary of the data analysis methodology and recommendations for UAS DAA MOPS refinements based on the data analysis results. A total of 72 encounters were flown to support SSI-ARC objectives. Test results were generally consistent with acceptable UAS DAA system performance and will be considered in broader SC-228 requirements validation efforts. Observed alert lead times indicated acceptable UAS DAA alerting performance. Effective interoperability between the UAS DAA system and the Traffic Alert and Collision Avoidance System (TCAS) was observed with one notable exception: TCAS Resolutions Advisories (RA) were observed in the absence of any DAA alert on two occasions, indicating the need for alert parameter refinement. Findings further indicated the need for continued work in the areas of DAA Well Clear Recovery logic and alert stability for Mode-C-only intruders. Finally, results demonstrated a high level of compliance with a set of evaluation criteria designed to provide anecdotal evidence of acceptable UAS DAA system performance.

  12. Differentiation of Leishmania species by FT-IR spectroscopy

    Science.gov (United States)

    Aguiar, Josafá C.; Mittmann, Josane; Ferreira, Isabelle; Ferreira-Strixino, Juliana; Raniero, Leandro

    2015-05-01

    Leishmaniasis is a parasitic infectious disease caused by protozoa that belong to the genus Leishmania. It is transmitted by the bite of an infected female Sand fly. The disease is endemic in 88 countries Desjeux (2001) [1] (16 developed countries and 72 developing countries) on four continents. In Brazil, epidemiological data show the disease is present in all Brazilian regions, with the highest incidences in the North and Northeast. There are several methods used to diagnose leishmaniasis, but these procedures have many limitations, are time consuming, have low sensitivity, and are expensive. In this context, Fourier Transform Infrared Spectroscopy (FT-IR) analysis has the potential to provide rapid results and may be adapted for a clinical test with high sensitivity and specificity. In this work, FT-IR was used as a tool to investigate the promastigotes of Leishmaniaamazonensis, Leishmaniachagasi, and Leishmaniamajor species. The spectra were analyzed by cluster analysis and deconvolution procedure base on spectra second derivatives. Results: cluster analysis found four specific regions that are able to identify the Leishmania species. The dendrogram representation clearly indicates the heterogeneity among Leishmania species. The band deconvolution done by the curve fitting in these regions quantitatively differentiated the polysaccharides, amide III, phospholipids, proteins, and nucleic acids. L. chagasi and L. major showed a greater biochemistry similarity and have three bands that were not registered in L. amazonensis. The L. amazonensis presented three specific bands that were not recorded in the other two species. It is evident that the FT-IR method is an indispensable tool to discriminate these parasites. The high sensitivity and specificity of this technique opens up the possibilities for further studies about characterization of other microorganisms.

  13. FT Raman microscopy of untreated natural plant fibres

    Science.gov (United States)

    Edwards, H. G. M.; Farwell, D. W.; Webster, D.

    1997-11-01

    The application of FT-Raman microscopy to the non-destructive analysis of natural plant fibres is demonstrated with samples of flax, jute, ramie, cotton, kapok, sisal and coconut fibre. Vibrational assignments are proposed and characteristic features of each material are presented. Samples were not pre-treated chemically before analysis and were used directly from their respective storage collection; the adaptation of the Raman microscopic technique to the identification of specimens of natural fibres in archaeological burial sites is explored for its forensic potential.

  14. MALDI-TOF MS/MS measurements of PMMA

    NARCIS (Netherlands)

    Becer, C.R.; Baumgaertel, A.; Gottschaldt, M.; Schubert, U.S.

    2008-01-01

    The polymer poly(Me methacrylate) (PMMA) was analyzed using the matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF MS) technique. The MALDI-TOF MS app. was coupled with a collision-induced dissocn. (CID) unit. The performance of the MALDI-TOF/TOF MS method in

  15. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Contact Us Newly Diagnosed If you or somone close to you has recently been diagnosed, access our MS information and resources. Start ... Room MS Prevalence Charitable Ratings Corporate Support Helpful Links ...

  16. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Events Living Well with MS Diet, Exercise & Healthy Behaviors Emotional Well-Being Spiritual Well-Being Cognitive Health ... Living Well with MS d Diet, Exercise & Healthy Behaviors Diet & Nutrition Exercise Heat & Temperature Sensitivity Sleep Vaccinations ...

  17. Relapsing-Remitting MS (RRMS)

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  18. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Programs and Events Living Well with MS Diet, Exercise & Healthy Behaviors Emotional Well-Being Spiritual Well-Being ... Events d Living Well with MS d Diet, Exercise & Healthy Behaviors Diet & Nutrition Exercise Heat & Temperature Sensitivity ...

  19. Relapsing-Remitting MS (RRMS)

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  20. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... working effectively. How does RRMS differ from progressive types of MS? While RRMS is defined by attacks ... forms of MS involve much less of this type of inflammation. People with RRMS tend to have ...

  1. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... of Programs and Events Living Well with MS Diet, Exercise & Healthy Behaviors Emotional Well-Being Spiritual Well- ... and Events d Living Well with MS d Diet, Exercise & Healthy Behaviors Diet & Nutrition Exercise Heat & Temperature ...

  2. Relapsing-Remitting MS (RRMS)

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  3. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... bowel and bladder problems, and problems with cognition (learning and memory or information processing). People with progressive ... More The National MS Society is Here to Help Need More Information? We Are Here Our MS ...

  4. Relapsing-Remitting MS (RRMS)

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  5. Progressive-Relapsing MS (PRMS)

    Science.gov (United States)

    ... Is MS? Types of MS Share this page Facebook Twitter Email ... multiple sclerosis (PRMS) was described in the 1996 disease-course definitions as — steadily worsening neurologic function from the beginning ...

  6. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... d Spiritual Well-Being Building Spirituality into Your Life d Cognitive Health d Work, Home & Leisure Employment ... Partnership Opportunities d Personal Stories Ambassadors & Familiar Faces Life with MS Givers Shakers Families with MS Seekers ...

  7. Relapsing-Remitting MS (RRMS)

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  8. Relapsing-Remitting MS (RRMS)

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  11. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... attacks of inflammation (relapses) in the CNS, progressive forms of MS involve much less of this type ... and memory or information processing). People with progressive forms of MS are more likely to experience gradually ...

  12. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... working effectively. How does RRMS differ from progressive types of MS? While RRMS is defined by attacks of ... forms of MS involve much less of this type of inflammation. People with RRMS tend to have more ...

  13. Relapsing-Remitting MS (RRMS)

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  14. Hybrid composites

    CSIR Research Space (South Africa)

    Jacob John, Maya

    2009-04-01

    Full Text Available mixed short sisal/glass hybrid fibre reinforced low density polyethylene composites was investigated by Kalaprasad et al [25].Chemical surface modifications such as alkali, acetic anhydride, stearic acid, permanganate, maleic anhydride, silane...

  15. Use of FT-NIR Spectroscopy for Bovine Colostrum Analysis

    Directory of Open Access Journals (Sweden)

    P. Navrátilová

    2006-01-01

    Full Text Available Fourier transformation near infrared spectroscopy (FT-NIR in combination with partial least squares (PLS method were used to determine the content of total solids, fat, non-fatty solids, lactose and proteins in bovine colostrum. Spectra of 90 samples were measured in the reflectance mode with a transflectance cuvette in the 10000-4000 cm-1 spectral ranges with 100 scans. Calibration was performed and statistical values of correlation coefficients (R and standard error of calibration values (SEC were computed for total solids (0.986 and 0.919, respectively, fat (0.997 and 0.285, respectively, non-fatty solids (0.995 and 0.451, respectively, lactose (0.934 and 0.285, respectively and protein (0.999 and 0.149, respectively. The calibration models developed were verified by cross validation. It follows from the study that FT-NIR spectroscopy can be used to determine the components of bovine colostrum.

  16. Hybrid intermediaries

    OpenAIRE

    Cetorelli, Nicola

    2014-01-01

    I introduce the concept of hybrid intermediaries: financial conglomerates that control a multiplicity of entity types active in the "assembly line" process of modern financial intermediation, a system that has become known as shadow banking. The complex bank holding companies of today are the best example of hybrid intermediaries, but I argue that financial firms from the "nonbank" space can just as easily evolve into conglomerates with similar organizational structure, thus acquiring the cap...

  17. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... and problems with cognition (learning and memory or information processing). People with progressive forms of MS are more likely to experience gradually worsening problems with walking and mobility, along with whatever other symptoms they may have. Diagnosing ... MS Society is Here to Help Need More Information? We Are Here Our MS Navigators help identify ...

  18. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Living Well with MS Diet, Exercise & Healthy Behaviors Emotional Well-Being Spiritual Well-Being Cognitive Health Work, ... MS Anesthesia and Surgery Managing Your MS d Emotional Well-Being Mood Changes d Spiritual Well-Being ...

  19. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Treating MS d Comprehensive Care Developing a Healthcare Team Make the Most of Your Doctor Visits Advance Medical Directives d Find an MS Care Provider Partners in MS Care d Managing Relapses Plasmapheresis d Rehabilitation Functional Electrical Stimulation (FES) ...

  20. Synthesis, FTIR, FT-Raman, UV-visible, ab initio and DFT studies on benzohydrazide.

    Science.gov (United States)

    Arjunan, V; Rani, T; Mythili, C V; Mohan, S

    2011-08-01

    A systematic vibrational spectroscopic assignment and analysis of benzohydrazide (BH) has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis were aided by electronic structure calculations--ab initio (RHF) and hybrid density functional methods (B3LYP and B3PW91) performed with 6-31G(d,p) and 6-311++G(d,p) basis sets. Molecular equilibrium geometries, electronic energies, IR intensities, harmonic vibrational frequencies, depolarization ratios and Raman activities have been computed. Potential energy distribution (PED) and normal mode analysis have also been performed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λ(max) were determined by time-dependent DFT (TD-DFT) method. The geometrical, thermodynamical parameters and absorption wavelengths were compared with the experimental data. The interactions of carbonyl and hydrazide groups on the benzene ring skeletal modes were investigated. Copyright © 2011 Elsevier B.V. All rights reserved.

  1. FT-Raman and QM/MM study of the interaction between histamine and DNA

    International Nuclear Information System (INIS)

    Ruiz-Chica, A.J.; Soriano, A.; Tunon, I.; Sanchez-Jimenez, F.M.; Silla, E.; Ramirez, F.J.

    2006-01-01

    The interaction between histamine and highly polymerized calf-thymus DNA has been investigated using FT-Raman spectroscopy and the hybrid QM/MM (quantum mechanics/molecular mechanics) methodology. Raman spectra of solutions containing histamine and calf-thymus DNA, at different molar ratios, were recorded. Solutions were prepared at physiological settings of pH and ionic strength, using both natural and heavy water as the solvent. The analysis of the spectral changes on the DNA Raman spectra when adding different concentrations of histamine allowed us to identify the reactive sites of DNA and histamine, which were used to built two minor groove and one intercalated binding models. They were further used as starting points of the QM/MM theoretical study. However, minimal energy points were only reached for the two minor groove models. For each optimized structure, we calculated analytical force constants of histamine molecule in order to perform the vibrational dynamics. Normal mode descriptions allowed us to compare calculated wavenumbers for DNA-interacting histamine to those measured in the Raman spectra of DNA-histamine solutions

  2. Measurement of serum FT/sub 4/ in pregnancy and binding protein abnormalities by different methods

    Energy Technology Data Exchange (ETDEWEB)

    Meinhold, H; Wenzel, K W

    1985-11-01

    In serum of pregnant women in the 3rd trimester, the majority of FT/sub 4/ methods compared in the present study yielded FT/sub 4/ concentrations in the lower parts of normal ranges or beyond the lower normal border lines. In TBG deficiency, serum FT/sub 4/ as measured by six FT/sub 4/ kits was found to be in the manufacturer-specified normal ranges and did not show clearly recognizable systematic differences between single kits or kit groups with different methodological principles. considerable kit-dependent differences of measured FT/sub 4/ were found in euthyroid patients with TBG excess; all values were, however, in the respective normal ranges. In dysalbuminemic hyperthyroxinemia, labelled analogue kits yielded falsely elevated FT/sub 4/ concentrations, while FT/sub 4/ measured by non-analogue methods was normal in agreement with the euthyroid status of the patient.

  3. FTIR, FT-Raman, FT-NMR, UV-visible and quantum chemical investigations of 2-amino-4-methylbenzothiazole.

    Science.gov (United States)

    Arjunan, V; Sakiladevi, S; Rani, T; Mythili, C V; Mohan, S

    2012-03-01

    The FT-IR (4000-400 cm(-1)) and FT-Raman (4000-100 cm(-1)) spectral measurements and complete assignments of the observed spectra of 2-amino-4-methylbenzothiazole (2A4MBT) have been proposed. Ab initio and DFT calculations have been performed and the structural parameters of the compound were determined from the optimised geometry with 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets and giving energies, harmonic vibrational frequencies, depolarisation ratios, IR intensities and Raman activities. (1)H and (13)C NMR spectra were recorded and (1)H and (13)C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO, LUMO and band gap energies were measured by time-dependent DFT (TD-DFT) approach. The geometric parameters, energies, harmonic vibrational frequencies, IR intensities, Raman activities chemical shifts and absorption wavelengths were compared with the available experimental data of the molecule. The influences of methyl and amino groups on the skeletal modes and on the proton chemical shifts have been investigated. Copyright © 2011 Elsevier B.V. All rights reserved.

  4. Do TSH, FT3, and FT4 Impact BAT Visualization of Clinical FDG-PET/CT Images?

    Directory of Open Access Journals (Sweden)

    Ryuichi Nishii

    2018-01-01

    Full Text Available Objective. We retrospectively analyzed activated BAT visualization on FDG-PET/CT in patients with various conditions and TH levels to clarify the relationships between visualization of BAT on FDG-PET/CT and the effect of TH. Methods. Patients who underwent clinical FDG-PET/CT were reviewed and we categorized patients into 5 groups: (i thyroid hormone withdrawal (THW group; (ii recombinant human thyrotropin (rhTSH group; (iii hypothyroidism group; (iv hyperthyroidism group; and (v BAT group. A total of sixty-two FDG-PET/CT imaging studies in fifty-nine patients were performed. To compare each group, gender; age; body weight; serum TSH, FT3, and FT4 levels; and outside temperature were evaluated. Results. No significant visualization of BAT was noted in any of the images in the THW, rhTSH, hypothyroidism, and hyperthyroidism groups. All patients in the BAT group were in a euthyroid state. When the BAT-negative and BAT-positive patient groups were compared, it was noted that the minimum and maximum temperature on the day of the PET study and maximum temperature of the one day before the PET study were significantly lower in BAT-positive group than in all those of other groups. Conclusions. Elevated TSH condition before RIT, hyperthyroidism, or hypothyroidism did not significantly impact BAT visualization of clinical FDG-PET/CT images.

  5. Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminobenzoates

    Science.gov (United States)

    Samsonowicz, M.; Świsłocka, R.; Regulska, E.; Lewandowski, W.

    2008-09-01

    The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-aminobenzoic acid was studied by the methods of molecular spectroscopy. The vibrational (FT-IR, FT-Raman) and NMR ( 1H and 13C) spectra for 2-aminobenzoic acid and its alkali metal salts were recorded. The assignment of vibrational spectra was done on the basis of literature data, theoretical calculations and our previous experience. Characteristic shifts of bands and changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons ( 1H NMR) and carbons ( 13C NMR) in the series of studied alkali metal 2-aminobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G ∗∗ basis set. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and Raman spectra were obtained. The calculated parameters were compared to experimental characteristic of studied compounds.

  6. Do TSH, FT3, and FT4 Impact BAT Visualization of Clinical FDG-PET/CT Images?

    Science.gov (United States)

    Nishii, Ryuichi; Nagamachi, Shigeki; Mizutani, Youichi; Terada, Tamasa; Kiyohara, Syogo; Wakamatsu, Hideyuki; Fujita, Seigo; Higashi, Tatsuya; Yoshinaga, Keiichiro; Saga, Tsuneo; Hirai, Toshinori

    2018-01-01

    We retrospectively analyzed activated BAT visualization on FDG-PET/CT in patients with various conditions and TH levels to clarify the relationships between visualization of BAT on FDG-PET/CT and the effect of TH. Patients who underwent clinical FDG-PET/CT were reviewed and we categorized patients into 5 groups: (i) thyroid hormone withdrawal (THW) group; (ii) recombinant human thyrotropin (rhTSH) group; (iii) hypothyroidism group; (iv) hyperthyroidism group; and (v) BAT group. A total of sixty-two FDG-PET/CT imaging studies in fifty-nine patients were performed. To compare each group, gender; age; body weight; serum TSH, FT3, and FT4 levels; and outside temperature were evaluated. No significant visualization of BAT was noted in any of the images in the THW, rhTSH, hypothyroidism, and hyperthyroidism groups. All patients in the BAT group were in a euthyroid state. When the BAT-negative and BAT-positive patient groups were compared, it was noted that the minimum and maximum temperature on the day of the PET study and maximum temperature of the one day before the PET study were significantly lower in BAT-positive group than in all those of other groups. Elevated TSH condition before RIT, hyperthyroidism, or hypothyroidism did not significantly impact BAT visualization of clinical FDG-PET/CT images.

  7. Hydrogenated fullerenes in space: FT-IR spectra analysis

    International Nuclear Information System (INIS)

    El-Barbary, A. A.

    2016-01-01

    Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C 20 and C 60 fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H 2 molecule at peak around 4440 cm −1 . However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

  8. Observational information for f(T) theories and dark torsion

    Energy Technology Data Exchange (ETDEWEB)

    Bengochea, Gabriel R., E-mail: gabriel@iafe.uba.a [Instituto de Astronomia y Fisica del Espacio (IAFE), CC 67, Suc. 28, 1428 Buenos Aires (Argentina)

    2011-01-17

    In the present work we analyze and compare the information coming from different observational data sets in the context of a sort of f(T) theories. We perform a joint analysis with measurements of the most recent type Ia supernovae (SNe Ia), Baryon Acoustic Oscillation (BAO), Cosmic Microwave Background radiation (CMB), Gamma-Ray Bursts data (GRBs) and Hubble parameter observations (OHD) to constraint the only new parameter these theories have. It is shown that when the new combined BAO/CMB parameter is used to put constraints, the result is different from previous works. We also show that when we include Observational Hubble Data (OHD) the simpler {Lambda}CDM model is excluded to one sigma level, leading the effective equation of state of these theories to be of phantom type. Also, analyzing a tension criterion for SNe Ia and other observational sets, we obtain more consistent and better suited data sets to work with these theories.

  9. Determination of nutritional parameters of yoghurts by FT Raman spectroscopy

    Science.gov (United States)

    Czaja, Tomasz; Baranowska, Maria; Mazurek, Sylwester; Szostak, Roman

    2018-05-01

    FT-Raman quantitative analysis of nutritional parameters of yoghurts was performed with the help of partial least squares models. The relative standard errors of prediction for fat, lactose and protein determination in the quantified commercial samples equalled to 3.9, 3.2 and 3.6%, respectively. Models based on attenuated total reflectance spectra of the liquid yoghurt samples and of dried yoghurt films collected with the single reflection diamond accessory showed relative standard errors of prediction values of 1.6-5.0% and 2.7-5.2%, respectively, for the analysed components. Despite a relatively low signal-to-noise ratio in the obtained spectra, Raman spectroscopy, combined with chemometrics, constitutes a fast and powerful tool for macronutrients quantification in yoghurts. Errors received for attenuated total reflectance method were found to be relatively higher than those for Raman spectroscopy due to inhomogeneity of the analysed samples.

  10. Study of the deuterated albumin by FT-IR spectroscopy

    International Nuclear Information System (INIS)

    Stoenescu, Daniela; Sahini, V.E.

    2000-01-01

    The albumin is a protein from the soluble or corpuscular protein class, which exists in cells, in dissolved state or in form of a hydrated gel. Proteins are essential constituents beside water, inorganic salts, lipids, carbon hydrates, vitamins, enzymes. The albumin is also a protein soluble in water and in diluted electrolyte solutions (acids, bases and salts). The investigation of the vibration isotopic effect has a great importance both for the diatomic molecules and for the polyatomic molecules. This paper is the first from a series of works which are intended to study the physico-chemical properties of the deuterated albumin and of the albumin solutions in heavy water by an isotopic exchange method. To put in evidence H-D exchange, the FT-IR spectroscopy is used when the deuterated albumin has different layer thickness. It is also of interest to elucidate the isotopic exchange between the hydrogen and oxygen atoms in bovine serum albumin macromolecules. (authors)

  11. 3D-FT MRI of the facial nerve

    International Nuclear Information System (INIS)

    Girard, N.; Raybaud, C.; Poncet, M.

    1994-01-01

    Contrast-enhanced 3D-FT MRI of the intrapetrous facial nerve was obtained in 38 patients with facial nerve disease, using a 1.0 T magnet and fast gradient-echo acquisition sequences. Contiguous millimetric sections were obtained, which could be reformatted in any desired plane. Acutely ill patients, were examined within the first 2 months, included: 24 with Bell's palsy and 6 with other acute disorders (Herpes zoster, trauma, neuroma, meningeal metastasis, middle ear granuloma). Six patients investigated more than a year after the onset of symptoms included 3 with congenital cholesteatoma, 2 with neuromas and one with a chronic Bell's palsy. The lesion was found incidentally in two cases (a suspected neurofibroma and a presumed drop metastasis from an astrocytoma). Patients with tumours had nodular, focally-enhancing lesions, except for the leptomeningeal metastasis in which the enhancement was linear. Linear, diffuse contrast enhancement of the facial nerve was found in trauma, and in the patient with a middle ear granuloma. Of the 24 patients with an acute Bell's palsy 15 exhibited linear contrast enhancement of the facial nerve. Three of these were lost to follow-up, but correlation of clinical outcome and contrast enhancement showed that only 4 of the 11 patients who made a complete recovery and all 10 patients with incomplete recovery demonstrated enhancement. Possible explanations for these findings are suggested by pathological data from the literature. 3D-FT imaging of the facial nerve thus yields direct information about the of the nerve condition and defines the morphological abnormalities. It can also demonstrate contrast enhancement which seems to have some prognostic value in acute idiopathic Bell's palsy. (orig.)

  12. 3D-FT MRI of the facial nerve

    Energy Technology Data Exchange (ETDEWEB)

    Girard, N. (Neuroradiology, Hopital Nord, 13 Marseille (France)); Raybaud, C. (Neuroradiology, Hopital Nord, 13 Marseille (France)); Poncet, M. (Neuroradiology, Hopital Nord, 13 Marseille (France))

    1994-08-01

    Contrast-enhanced 3D-FT MRI of the intrapetrous facial nerve was obtained in 38 patients with facial nerve disease, using a 1.0 T magnet and fast gradient-echo acquisition sequences. Contiguous millimetric sections were obtained, which could be reformatted in any desired plane. Acutely ill patients, were examined within the first 2 months, included: 24 with Bell's palsy and 6 with other acute disorders (Herpes zoster, trauma, neuroma, meningeal metastasis, middle ear granuloma). Six patients investigated more than a year after the onset of symptoms included 3 with congenital cholesteatoma, 2 with neuromas and one with a chronic Bell's palsy. The lesion was found incidentally in two cases (a suspected neurofibroma and a presumed drop metastasis from an astrocytoma). Patients with tumours had nodular, focally-enhancing lesions, except for the leptomeningeal metastasis in which the enhancement was linear. Linear, diffuse contrast enhancement of the facial nerve was found in trauma, and in the patient with a middle ear granuloma. Of the 24 patients with an acute Bell's palsy 15 exhibited linear contrast enhancement of the facial nerve. Three of these were lost to follow-up, but correlation of clinical outcome and contrast enhancement showed that only 4 of the 11 patients who made a complete recovery and all 10 patients with incomplete recovery demonstrated enhancement. Possible explanations for these findings are suggested by pathological data from the literature. 3D-FT imaging of the facial nerve thus yields direct information about the of the nerve condition and defines the morphological abnormalities. It can also demonstrate contrast enhancement which seems to have some prognostic value in acute idiopathic Bell's palsy. (orig.)

  13. LC-MS (/MS) in clinical toxicology screening methods.

    Science.gov (United States)

    Viette, Véronique; Hochstrasser, Denis; Fathi, Marc

    2012-01-01

    Toxicological screening is the analysis of biological samples to detect and identify unknown compounds. The high selectivity and sensitivity of liquid chromatography (LC) coupled to mass spectrometry (MS) or tandem mass spectrometry (MS/MS) technology provide an attractive alternative to the current methods (LC-UV, GC/MS, etc.). For these reasons, an increasing number of applications are being published. This paper is a brief overview of LC-MS(/MS) screening methods developed for clinical toxicology in recent years. Various sample treatments, chromatographic separations and detection by mass spectrometry can be combined to obtain screening methods adapted to the constraints and needs of clinical toxicology laboratories. Currently the techniques are in the hands of specialists, mainly in academic institutions. However, the evolution in technology should allow application of these techniques as a tool in toxicology laboratories, thus allowing a more widespread exploitation of their potential.

  14. Organic environments on Saturn's moon, Titan: simulating chemical reactions and analyzing products by FT-ICR and ion-trap mass spectrometry.

    Science.gov (United States)

    Somogyi, Arpad; Oh, Chu-Ha; Smith, Mark A; Lunine, Jonathan I

    2005-06-01

    Laboratory simulations have been carried out to model chemical reactions that possibly take place in the stratosphere of Saturn's moon, Titan. The aerosol products of these reactions (tholin samples) have been systematically analyzed by mass spectrometry using electrospray ionization (ESI) and laser desorption (LD). A wide variety of ions with a general formula C(x)H(y)N(z) detected by ultrahigh resolution and accurate mass measurements in a Fourier transform/ion cyclotron resonance (FT-ICR) cell reflect the complexity of these polymeric products, both in chemical compositions and isomeric distributions. As a common feature, however, tandem mass spectral (MS/MS) data and H/D exchange products in the solution phase support the presence of amino and nitrile functionalities in these (highly unsaturated) "tholin" compounds. The present work demonstrates that ESI-MS coupled with FT-ICR is a suitable and "intact" method to analyze tholin components formed under anaerobic conditions; only species with C(x)H(y)N(z) are detected for freshly prepared and harvested samples. However, when intentionally exposed to water, oxygen-containing compounds are unambiguously detected.

  15. Significance of changes of serum FT3, FT4, s-TSH, TGA, TPO-Ab levels in patients with non-Graves' hyperthyroidism and Graves' disease

    International Nuclear Information System (INIS)

    Zhang Lindi; Xu Changde; Xu Huogen; Wang Wei; Zhang Jie; Nie Shufen; Gu Zhenqi; Zeng Jihua

    2006-01-01

    Objective: To investigate the clinical significance of the changes of thyroid-related hormones (FT 3 , FT 4 , s-TSH, TGA, TPO-Ab) levels in patients with Graves' and non-Graves' hyperthyroidism. Methods: Serum FT 3 , FT 4 , TGA, TPO-Ab (with RIA) and s-TSH (with IRMA) were determined in 43 patients with non-Graves' hyperthyroidism, 29 patients with Graves' disease and 40 controls. Results: In both groups of hyperthyroid patients, the serum levels of FT 3 (15.01 ± 11.01 pg/ml in the non - Graves' group and 15.23 ± 9.57pg/ml in the Graves' group), FT 4 (38.30 ± 19.82, 38.87 ± 17.39pg/ml), TGA(33.89 ± 22. 43%, 49.72 ± 20.55% ) and TPO-Ab (1319.24 ± 1037.78, 2023.24 ± 621.00IU/ml) were significantly higher than those (FT 3 , 6.76 ± 2.01pg/ml, FT 4 16.16 ± 2.58pg/ml, TGA 6.76 ± 2.01%, TPO-Ab 0.01 ± 0.01IU/ml) in the controls (all P 3 , FT 4 and s-TSH levels in both groups were not significantly different from each other. Conclusion: In this study, serum TGA and TPO -Ab levels were lower in patients with non-Graves' hyperthyroidism than those in patients with Graves' disease. (authors)

  16. Comparative FT-Raman, FT-IR and colour shifts spectroscopic evaluation of gamma irradiated experimental models of oil paintings

    International Nuclear Information System (INIS)

    Manca, M.M.; Virgolici, M.; Cutrubinis, M.; Moise, I.V.; Ponta, C.C.; Negut, C.D.; Stanculescu, I.R.; Bucharest University

    2011-01-01

    Complete text of publication follows. The present study follows the changes of gamma irradiated historic pigments and experimental models of oil paintings with non-destructive and non-contact spectroscopic analytical techniques which are the only ones accepted by the conservators/restorers community. Molecular structure characterization was performed by FT-IR / Raman spectroscopy using a Bruker Vertex 70 class equipped with two mobile probes: a MIR fibre module for MIR probes (with LN2 cooled detector) and a Raman RAM II module (LN2 Ge detector) with a RAMPROBE fibre. Colour was measured by a portable reflectance spectrophotometer (Miniscan XE Plus, HunterLab) in diffuse/8 deg geometry with a beam diameter of 4 mm and specular component included. Correlations between colour shifts and changes in molecular structure induced by gamma irradiation were further investigated.

  17. FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal

    Science.gov (United States)

    Tanak, Hasan; Marchewka, Mariusz K.

    2013-02-01

    The experimental and theoretical vibrational spectra of melaminium nitrate were studied. The Raman and infrared (FT-IR) spectra of the melaminium nitrate and its deuterated analogue were recorded in the solid phase. Molecular geometry and vibrational frequency values of melaminium nitrate in the electronic ground state were calculated using the density functional method (B3LYP) with the 6-31++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values. The NBO analysis reveals that the N-H···O and N-H···N intermolecular interactions significantly influence crystal packing in this molecule.

  18. Characterization of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione by Raman and FT-IR spectroscopy and DFT calculations

    Science.gov (United States)

    de Toledo, T. A.; da Silva, L. E.; Teixeira, A. M. R.; Freire, P. T. C.; Pizani, P. S.

    2015-07-01

    In this study, the structural and vibrational properties of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione, C11H13N3O4S were studied combining experimental techniques such as Raman and FT-IR spectroscopy and density functional theory (DFT) calculations. The Raman and FT-IR spectra were recorded at room conditions in the regions from 80 to 3400 cm-1 and 400 to 4000 cm-1, respectively. Vibrational wavenumbers were predicted using DFT calculations with the hybrid functional B3LYP and basis set 6-31G(d,p). A comparison between experimental and theoretical data is provided for the Raman and FT-IR spectra. The descriptions of the normal modes were carried by means of potential energy distribution (PED).

  19. Hydrothermal liquefaction oil and hydrotreated product from pine feedstock characterized by heteronuclear two-dimensional NMR spectroscopy and FT-ICR mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Sudasinghe, Nilusha; Cort, John R.; Hallen, Richard T.; Olarte, Mariefel V.; Schmidt, Andrew J.; Schaub, Tanner

    2014-12-01

    Hydrothermal liquefaction (HTL) crude oil and hydrotreated product from pine tree farm waste (forest product residual, FPR) have been analyzed by direct infusion electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) in both positive- and negative-ionization modes and high-resolution twodimensional heteronuclear 1H-13C NMR spectroscopy. FT-ICR MS resolves thousands of compounds in complex oils and provides unparalleled compositional details for individual molecules for identification of compound class (heteroatom content), type (number of rings plus double bonds to carbon or double bond equivalents (DBE) and carbon number (degree of alkylation). Heteronuclear 1H-13C NMR spectroscopy provides one-bond and multiple-bond correlations between pairs of 1H and 13C chemical shifts that are characteristic of different organic functional groups. Taken together this information provides a picture of the chemical composition of these oils. Pyrolysis crude oil product from pine wood was characterized for comparison. Generally, pyrolysis oil is comprised of a more diverse distribution of heteroatom classes with higher oxygen number relative to HTL oil as shown by both positive- and negative-ion ESI FT-ICR MS. A total of 300 N1, 594 O1 and 267 O2 compounds were observed as products of hydrotreatment. The relative abundance of N1O1, N1O2, N1O3, N2, N2O1, N2O2 and O3 compounds are reduced to different degrees after hydrotreatment and other higher heteroatom containing species (O4-O10, N1O4, N1O5 and N2O3) are completely removed by hydrotreatment.

  20. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Brochure Working with MS (.pdf) Download Brochure Taming Stress (.pdf) Download Brochure Multiple Sclerosis and Your Emotions (.pdf) Download Brochure Disease Modifying Therapies Overview (.pdf) ...

  1. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Privacy Policy Site Map Site Tour Contact Us For Professionals Researchers Physicians Nurses Rehabilitation Professionals Mental Health Professionals Health and Wellness Professionals What Is MS? ...

  2. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... About the Society Vision Careers Leadership Cultural Values Financials News Press Room MS Prevalence Charitable Ratings Corporate Support Helpful Links Donate Society Store MSConnection Blog ...

  3. Hybrid stars

    Indian Academy of Sciences (India)

    Hybrid stars. AsHOK GOYAL. Department of Physics and Astrophysics, University of Delhi, Delhi 110 007, India. Abstract. Recently there have been important developments in the determination of neutron ... number and the electric charge. ... available to the system to rearrange concentration of charges for a given fraction of.

  4. Importance of MS selectivity and chromatographic separation in LC-MS/MS-based methods when investigating pharmaceutical metabolites in water. Dipyrone as a case of study.

    Science.gov (United States)

    Ibáñez, M; Gracia-Lor, E; Sancho, J V; Hernández, F

    2012-08-01

    Pharmaceuticals are emerging contaminants of increasing concern because of their presence in the aquatic environment and potential to reach drinking-water sources. After human and/or veterinary consumption, pharmaceuticals can be excreted in unchanged form, as the parent compound, and/or as free or conjugated metabolites. Determination of most pharmaceuticals and metabolites in the environment is commonly made by liquid chromatography (LC) coupled to mass spectrometry (MS). LC coupled to tandem MS is the technique of choice nowadays in this field. The acquisition of two selected reaction monitoring (SRM) transitions together with the retention time is the most widely accepted criterion for a safe quantification and confirmation assay. However, scarce attention is normally paid to the selectivity of the selected transitions as well as to the chromatographic separation. In this work, the importance of full spectrum acquisition high-resolution MS data using a hybrid quadrupole time-of-flight analyser and/or a suitable chromatographic separation (to reduce the possibility of co-eluting interferences) is highlighted when investigating pharmaceutical metabolites that share common fragment ions. For this purpose, the analytical challenge associated to the determination of metabolites of the widely used analgesic dipyrone (also known as metamizol) in urban wastewater is discussed. Examples are given on the possibilities of reporting false positives of dypirone metabolites by LC-MS/MS under SRM mode due to a wrong assignment of identity of the compounds detected. Copyright © 2012 John Wiley & Sons, Ltd.

  5. Distinctive and Complementary MS2 Fragmentation Characteristics for Identification of Sulfated Sialylated N-Glycopeptides by nanoLC-MS/MS Workflow

    Science.gov (United States)

    Kuo, Chu-Wei; Guu, Shih-Yun; Khoo, Kay-Hooi

    2018-04-01

    High sensitivity identification of sulfated glycans carried on specific sites of glycoproteins is an important requisite for investigation of molecular recognition events involved in diverse biological processes. However, aiming for resolving site-specific glycosylation of sulfated glycopeptides by direct LC-MS2 sequencing is technically most challenging. Other than the usual limiting factors such as lower abundance and ionization efficiency compared to analysis of non-glycosylated peptides, confident identification of sulfated glycopeptides among the more abundant non-sulfated glycopeptides requires additional considerations in the selective enrichment and detection strategies. Metal oxide has been applied to enrich phosphopeptides and sialylated glycopeptides, but its use to capture sulfated glycopeptides has not been investigated. Likewise, various complementary MS2 fragmentation modes have yet to be tested against sialylated and non-sialylated sulfoglycopeptides due to limited appropriate sample availability. In this study, we have investigated the feasibility of sequencing tryptic sulfated N-glycopeptide and its MS2 fragmentation characteristics by first optimizing the enrichment methods to allow efficient LC-MS detection and MS2 analysis by a combination of CID, HCD, ETD, and EThcD on hybrid and tribrid Orbitrap instruments. Characteristic sulfated glyco-oxonium ions and direct loss of sulfite from precursors were detected as evidences of sulfate modification. It is anticipated that the technical advances demonstrated in this study would allow a feasible extension of our sulfoglycomic analysis to sulfoglycoproteomics. [Figure not available: see fulltext.

  6. Identification and evaluation of the probiotic potential of Lactobacillus paraplantarum FT259, a bacteriocinogenic strain isolated from Brazilian semi-hard artisanal cheese.

    Science.gov (United States)

    Tulini, Fabrício Luiz; Winkelströter, Lizziane Kretli; De Martinis, Elaine C P

    2013-08-01

    This study aimed to identify a bacteriocinogenic Lactobacillus isolate (FT259) obtained from Brazilian semi-hard Minas type cheese and to evaluate its probiotic and antimicrobial potentials. The strain was identified by biochemical tests (at genus level), and by 16S rDNA sequencing combined with recA gene amplification (for species). To determine the inhibitory spectrum towards food borne pathogens and lactic acid bacteria, the spot-on-the-lawn assay was carried out. Moreover, the proteinaceous nature of the antimicrobial compound produced was evaluated by susceptibility to degradation by proteolytic enzymes. The isolated strain was tested for survival in acidified culture media (pH 2.0, 2.5 and 3.5), in vitro tolerance to bile salts and viability under gastric conditions. Adhesion of Lactobacillus paraplantarum FT259 to Caco-2 cells was evaluated by surface plate count on De Man, Rogosa, and Sharpe (MRS) agar and also by FISH method (fluorescent in situ hybridization) with the aid of Eub338 probe for fluorescence microscopy analysis. The isolate was identified as L. paraplantarum FT259 and it produced bacteriocins that inhibited the growth of Listeria monocytogenes, Listeria innocua and several lactic acid bacteria. It was also observed that L. paraplantarum FT259 tolerated exposure to pH 3.5, and bile salts 0.3% for up to 180 min. In experiments with simulated gastric juice, viable cells of L. paraplantarum FT259 decreased from 8.6 log CFU/mL to 3.5 log CFU/mL after 180 min. For the same strain, in studies with Caco-2 cells, 74% of adhesion was observed through plate count and FISH assays. It was also demonstrated isolated FT259 was susceptible to the majority the antibiotics tested. Overall, the results indicated L. paraplantarum FT259 is a potential probiotic and the production of bacteriocin may be an interesting feature for food applications. Copyright © 2013 Elsevier Ltd. All rights reserved.

  7. Rootkit pro MS Windows

    OpenAIRE

    Trutman, Michal

    2012-01-01

    Tato bakalářská práce se zabývá metodami útoků na operační systém MS Windows a přibližuje techniky skrývání výpočetních prostředků používané existujícími rootkity. Práce je rozdělena na teoretickou a praktickou část. První část pojednává o klasifikaci rootkitů, představuje strukturu jádra systému a následně popisuje jednotlivé techniky napadení operačního systému. V praktické části je prezentována implementace a testování vlastního rootkitu. This bachelor's thesis deals with methods of att...

  8. 3-Iodobenzaldehyde: XRD, FT-IR, Raman and DFT studies.

    Science.gov (United States)

    Kumar, Chandraju Sadolalu Chidan; Parlak, Cemal; Tursun, Mahir; Fun, Hoong-Kun; Rhyman, Lydia; Ramasami, Ponnadurai; Alswaidan, Ibrahim A; Keşan, Gürkan; Chandraju, Siddegowda; Quah, Ching Kheng

    2015-06-15

    The structure of 3-iodobenzaldehyde (3IB) was characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 3IB were examined using density functional theory (DFT) method, with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set for all atoms except for iodine. The LANL2DZ effective core basis set was used for iodine. Potential energy distribution (PED) analysis of normal modes was performed to identify characteristic frequencies. 3IB crystallizes in monoclinic space group P21/c with the O-trans form. There is a good agreement between the theoretically predicted structural parameters, and vibrational frequencies and those obtained experimentally. In order to understand halogen effect, 3-halogenobenzaldehyde [XC6H4CHO; X=F, Cl and Br] was also studied theoretically. The free energy difference between the isomers is small but the rotational barrier is about 8kcal/mol. An atypical behavior of fluorine affecting conformational preference is observed. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. Hydrogenated fullerenes in space: FT-IR spectra analysis

    Energy Technology Data Exchange (ETDEWEB)

    El-Barbary, A. A. [Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt Physics Department, Faculty of Science, Jazan University, Jazan (Saudi Arabia)

    2016-06-10

    Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C{sub 20} and C{sub 60} fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H{sub 2} molecule at peak around 4440 cm{sup −1}. However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

  10. Statistical analysis of the Ft. Calhoun reactor coolant pump system

    International Nuclear Information System (INIS)

    Heising, Carolyn D.

    1998-01-01

    In engineering science, statistical quality control techniques have traditionally been applied to control manufacturing processes. An application to commercial nuclear power plant maintenance and control is presented that can greatly improve plant safety. As a demonstration of such an approach to plant maintenance and control, a specific system is analyzed: the reactor coolant pumps (RCPs) of the Ft. Calhoun nuclear power plant. This research uses capability analysis, Shewhart X-bar, R-charts, canonical correlation methods, and design of experiments to analyze the process for the state of statistical control. The results obtained show that six out of ten parameters are under control specifications limits and four parameters are not in the state of statistical control. The analysis shows that statistical process control methods can be applied as an early warning system capable of identifying significant equipment problems well in advance of traditional control room alarm indicators Such a system would provide operators with ample time to respond to possible emergency situations and thus improve plant safety and reliability. (author)

  11. Statistical analysis of the Ft. Calhoun reactor coolant pump system

    International Nuclear Information System (INIS)

    Patel, Bimal; Heising, C.D.

    1997-01-01

    In engineering science, statistical quality control techniques have traditionally been applied to control manufacturing processes. An application to commercial nuclear power plant maintenance and control is presented that can greatly improve plant safety. As a demonstration of such an approach, a specific system is analyzed: the reactor coolant pumps (RCPs) of the Ft. Calhoun nuclear power plant. This research uses capability analysis, Shewhart X-bar, R charts, canonical correlation methods, and design of experiments to analyze the process for the state of statistical control. The results obtained show that six out of ten parameters are under control specification limits and four parameters are not in the state of statistical control. The analysis shows that statistical process control methods can be applied as an early warning system capable of identifying significant equipment problems well in advance of traditional control room alarm indicators. Such a system would provide operators with ample time to respond to possible emergency situations and thus improve plant safety and reliability. (Author)

  12. Breast cancer diagnosis using FT-RAMAN spectroscopy

    Science.gov (United States)

    Bitar, Renata A.; Martin, Airton A.; Criollo, Carlos J. T.; Ramalho, Leandra N. Z.

    2005-04-01

    In this study FT-RAMAN spectra of breast tissue from 35 patients were obtained and separated into nine groups for histopathologic analysis, which are as follows: normal breast tissue, fibrocystic condition, in situ ductal carcinoma, in situ ductal carcinoma with necrosis, infiltrate ductal carcinoma, infiltrate inflammatory ductal carcinoma, infiltrate medullar ductal carcinoma, infiltrate colloid ductal carcinoma, and infiltrate lobular carcinoma. Using spectrum averages taken from each group a qualitative analysis was performed to compare these molecular compositions to those known to be present in abnormal concentrations in pathological situations, e.g. the development of desmoplastic lesions with a stroma of dense collagen in tumoral breast tissues which substitute adipose stroma of non-diseased breast tissue. The band identified as amino acids, offered basis for observation in the existence of alterations in the proteins, thus proving Raman Spectroscopic capacity in identification of primary structures of proteins; secondary protein structure was also identified through the peptic links, Amide I and Amide III, which have also been identified by various authors. Alterations were also identified in the peaks and bandwidths of nucleic acids demonstrating the utilization of Raman Spectroscopy in the analysis of the cells nucleus manifestations. All studies involving Raman Spectroscopy and breast cancer have shown excellent result reliability and therefore a basis for the technical theory.

  13. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Another Condition Aging with MS Anesthesia and Surgery Managing Your MS d Emotional Well-Being Mood Changes d Spiritual Well-Being Building Spirituality into Your Life d Cognitive Health d Work, Home & Leisure Employment Insurance & Financial Information Staying Mobile ...

  14. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Review of Society's Research Programs d Careers d Leadership Board of Directors Senior Leadership Team Founder Sylvia Lawry d Cultural Values d ... Pinterest MS Connection About the Society Vision Careers Leadership Cultural Values Financials News Press Room MS Prevalence ...

  15. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Text Print Discover More Here are a few related topics that may interest you Living with MS (.pdf) Download Brochure Focus on Employment (.pdf) Download Brochure Working with MS (.pdf) Download Brochure Taming Stress (.pdf) Download Brochure Multiple Sclerosis and Your Emotions (. ...

  16. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... More Schilder's Disease Learn More The National MS Society is Here to Help Need More Information? We ... Twitter LinkedIn YouTube Pinterest MS Connection About the Society Vision Careers Leadership Cultural Values Financials News Press ...

  17. TG/DTG, FT-ICR Mass Spectrometry, and NMR Spectroscopy Study of Heavy Fuel Oil

    KAUST Repository

    Elbaz, Ayman M.

    2015-11-12

    There is an increasing interest in the comprehensive study of heavy fuel oil (HFO) due to its growing use in furnaces, boilers, marines, and recently in gas turbines. In this work, the thermal combustion characteristics and chemical composition of HFO were investigated using a range of techniques. Thermogravimetric analysis (TGA) was conducted to study the nonisothermal HFO combustion behavior. Chemical characterization of HFO was accomplished using various standard methods in addition to direct infusion atmospheric pressure chemical ionization Fourier transform ion cyclotron resonance mass spectrometry (APCI-FTICR MS), high resolution 1H nuclear magnetic resonance (NMR), 13C NMR, and two-dimensional heteronuclear multiple bond correlation (HMBC) spectroscopy. By analyzing thermogravimetry and differential thermogravimetry (TG/DTG) results, three different reaction regions were identified in the combustion of HFO with air, specifically, low temperature oxidation region (LTO), fuel deposition (FD), and high temperature oxidation (HTO) region. At the high end of the LTO region, a mass transfer resistance (skin effect) was evident. Kinetic analysis in LTO and HTO regions was conducted using two different kinetic models to calculate the apparent activation energy. In both models, HTO activation energies are higher than those for LTO. The FT-ICR MS technique resolved thousands of aromatic and sulfur containing compounds in the HFO sample and provided compositional details for individual molecules of three major class species. The major classes of compounds included species with one sulfur atom (S1), with two sulfur atoms (S2), and purely hydrocarbons (HC). The DBE (double bond equivalent) abundance plots established for S1 and HC provided additional information on their distributions in the HFO sample. The 1H NMR and 13C NMR results revealed that nearly 59% of the 1H nuclei were distributed as paraffinic CH2 and 5% were in aromatic groups. Nearly 21% of 13C nuclei were

  18. Photoconducting hybrid perovskite containing carbazole moiety as the organic layer: Fabrication and characterization

    International Nuclear Information System (INIS)

    Deng Meng; Wu Gang; Cheng Siyuan; Wang Mang; Borghs, Gustaaf; Chen Hongzheng

    2008-01-01

    PbCl 2 -based thin films of perovskite structure with hole-transporting carbazole derivatives as the organic layer were successfully prepared by spin-coating from dimethylformamide solution containing stoichiometric amounts of organic and inorganic moieties. The crystal structure and optical property of the hybrid perovskite were characterized by Fourier transform infrared (FT-IR) spectrum, X-ray diffraction (XRD), UV-vis absorption and photoluminescence (PL). FT-IR spectra confirmed the formation of organic-inorganic hybrid perovskite structure. UV-vis spectra of hybrid perovskite thin films exhibited a wide absorption band in ultraviolet region as well as a sharp peak at 330 nm characteristic of PbCl 2 -based layered perovskite. X-ray diffraction profiles indicated that the layered structure was oriented parallel to the silica glass slide plane. Meanwhile, double-layer photoreceptors of the hybrid perovskite were also fabricated, which showed the enhancement of photoconductivity by carbazole chromophore

  19. Utilizing a Robotic Sprayer for High Lateral and Mass Resolution MALDI FT-ICR MSI of Microbial Cultures

    Energy Technology Data Exchange (ETDEWEB)

    Anderton, Christopher R.; Chu, Rosalie K.; Tolic, Nikola; Creissen, Alain V.; Pasa-Tolic, Ljiljana

    2016-01-07

    The ability to visualize biochemical interactions between microbial communities using MALDI MSI has provided tremendous insights into a variety of biological fields. Matrix application using a sieve proved to be incredibly useful, but it had many limitations that include uneven matrix coverage and limitation in the types of matrices one could employ in their studies. Recently, there has been a concerted effort to improve matrix application for studying agar plated microbial cultures, many of which utilized automated matrix sprayers. Here, we describe the usefulness of using a robotic sprayer for matrix application. The robotic sprayer has two-dimensional control over where matrix is applied and a heated capillary that allows for rapid drying of the applied matrix. This method provided a significant increase in MALDI sensitivity over the sieve method, as demonstrated by FT-ICR MS analysis, facilitating the ability to gain higher lateral resolution MS images of Bacillus Subtilis than previously reported. This method also allowed for the use of different matrices to be applied to the culture surfaces.

  20. Fast Profiling of Natural Pigments in Different Spirulina (Arthrospira platensis) Dietary Supplements by DI-FT-ICR and Evaluation of their Antioxidant Potential by Pre-Column DPPH-UHPLC Assay

    OpenAIRE

    Eduardo Sommella; Giulio Maria Conte; Emanuela Salviati; Giacomo Pepe; Alessia Bertamino; Carmine Ostacolo; Francesca Sansone; Francesco Del Prete; Rita Patrizia Aquino; Pietro Campiglia

    2018-01-01

    Arthrospira platensis, better known as Spirulina, is one of the most important microalgae species. This cyanobacterium possesses a rich metabolite pattern, including high amounts of natural pigments. In this study, we applied a combined strategy based on Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR-MS) and Ultra High-Performance Liquid Chromatography (UHPLC) for the qualitative/quantitative characterization of Spirulina pigments in three different commercial dietary sup...

  1. Rapid Screening for Potential Epitopes Reactive with a Polycolonal Antibody by Solution-Phase H/D Exchange Monitored by FT-ICR Mass Spectrometry

    Science.gov (United States)

    Zhang, Qian; Noble, Kyle A.; Mao, Yuan; Young, Nicolas L.; Sathe, Shridhar K.; Roux, Kenneth H.; Marshall, Alan G.

    2013-07-01

    The potential epitopes of a recombinant food allergen protein, cashew Ana o 2, reactive to polyclonal antibodies, were mapped by solution-phase amide backbone H/D exchange (HDX) coupled with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). Ana o 2 polyclonal antibodies were purified in the serum from a goat immunized with cashew nut extract. Antibodies were incubated with recombinant Ana o 2 (rAna o 2) to form antigen:polyclonal antibody (Ag:pAb) complexes. Complexed and uncomplexed (free) rAna o 2 were then subjected to HDX-MS analysis. Four regions protected from H/D exchange upon pAb binding are identified as potential epitopes and mapped onto a homologous model.

  2. Monitoring lipase-catalyzed interesterification for bulky fats modification with FT-IR/NIR spectroscopy

    DEFF Research Database (Denmark)

    Chang, Tinghong; Lai, Xuxin; Zhang, Hong

    2005-01-01

    This work demonstrates the application of FT-IR and FT-NIR spectroscopy to monitor the enzymatic interesterification process for bulky fat modification. The reaction was conducted between palm stearin and coconut oil (70/30, w/w) with the catalysis of Lipozyme TL IM at 70°C in a batch reactor...

  3. Changing activity in MS lesions

    International Nuclear Information System (INIS)

    Kermode, A.G.; Tofts, P.S.; Thompson, A.J.; Rudge, P.; MacManus, D.G.; Kendall, B.E.; Moseley, I.F.; Kingsley, D.P.E.; McDonald, W.I.

    1989-01-01

    Gd-DTPA enhanced T1 weighted MRI is a discriminating test for a defective blood-brain barrier, with MS lesions showing considerable variation in the pattern of enhancement. Since little is known of the changes in the blood-brain barrier in the active plaque over time, the natural history of blood-brain barrier disturbance in the MS lesion was examined to confirm earlier reports that Gd-DTPA enhancement is a consistent early event in new lesions of relapsing/remitting MS. This knowledge is essential for the use of MRI in monitoring treatment. (author). 9 refs

  4. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Behaviors Emotional Well-Being Spiritual Well-Being Cognitive Health Work, Home & Leisure Relationships Research Participate in Research ... Nutrition Exercise Heat & Temperature Sensitivity Sleep Vaccinations Women's Health Unhealthy Habits Managing MS and Another Condition Aging ...

  5. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... you and your MS care provider discuss your treatment options and expected outcomes. For example: If you ... will likely want to consider a more aggressive treatment approach than if there were no evidence of ...

  6. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Research Diet Vitamin D How and Why Do Scientists Share Results d Research We Fund Stopping MS ... Share Smaller Text Larger Text Print In this article Overview RRMS – the most common disease course – is ...

  7. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... membranes surrounding nerve fibers in the central nervous system (CNS)), as well as the nerve fibers themselves. ... and problems with cognition (learning and memory or information processing). People with progressive forms of MS are ...

  8. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... discuss your treatment options and expected outcomes. For example: If you have RRMS that is active and worsening, you and your MS care provider will likely want to consider a more aggressive treatment approach than if there ...

  9. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Electrical Stimulation (FES) d Complementary & Alternative Medicines Chiropractic Therapy Marijuana Massage and Bodywork Acupuncture d For Clinicians ... you and your MS care provider discuss your treatment options and expected outcomes. For example: If you ...

  10. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Webinar Series Momentum Magazine Educational Videos Knowledge Is Power Live Fully, Live Well Everyday Matters Resilience: Addressing ... d Living Well with MS d Diet, Exercise & Healthy Behaviors Diet & Nutrition Exercise Heat & Temperature Sensitivity Sleep ...

  11. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Webinar Series Momentum Magazine Educational Videos Knowledge Is Power Live Fully, Live Well Everyday Matters Resilience: Addressing the Challenges of MS You CAN! Webcasts DVDs Books ...

  12. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Find Support Advanced Care Needs Resources for Specific Populations Find Programs & Services in Your Area Calendar of ... Services: Questions to Ask d Resources for Specific Populations Pediatric MS Support Veterans with Multiple Sclerosis d ...

  13. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... in RRMS; however, each person's experience with RRMS will be unique. Following a relapse, the new symptoms ... and worsening, you and your MS care provider will likely want to consider a more aggressive treatment ...

  14. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Senior Leadership Team Founder Sylvia Lawry d Cultural Values d Financials Annual Reports Sources of Support d ... Connection About the Society Vision Careers Leadership Cultural Values Financials News Press Room MS Prevalence Charitable Ratings ...

  15. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Diet & Nutrition Exercise Heat & Temperature Sensitivity Sleep Vaccinations Women's Health Unhealthy Habits Managing MS and Another Condition ... lesions, which contain fewer inflammatory cells. In RRMS, women are affected two to three times as often ...

  16. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... CIS) Newly Diagnosed Diagnosing Tools Other Conditions to Rule Out For Clinicians Treating MS Comprehensive Care Find ... CSF) Evoked Potentials (EP) d Other Conditions to Rule Out Lyme Disease Lupus Neuromyelitis Optica Acute Disseminated ...

  17. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Become an MS Activist Take Action Current Advocacy Issues Advocacy Results Advocacy News ... d Give in Honor or Memory d Workplace Giving d Employer Matching Gifts d Gifts of ...

  18. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... without symptoms of which the person is aware. What happens in RRMS? Relapsing-remitting MS is defined ... a different mechanism of action in order to control the disease activity more effectively and help prevent ...

  19. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Behaviors Diet & Nutrition Exercise Heat & Temperature Sensitivity Sleep Vaccinations Women's Health Unhealthy Habits Managing MS and Another ... or worsening. Together, you can weigh the potential risks and benefits of other treatment options. If your ...

  20. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... An increase in disability is confirmed when the person exhibits the same level of disability at the ... to 12 months later. Approximately 85 percent of people with MS are initially diagnosed with RRMS. This ...

  1. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Support d Library & Education Programs Email newsletter Mood Changes Webinar Series Momentum Magazine Educational Videos Knowledge Is Power Live Fully, Live Well Everyday Matters Resilience: Addressing the Challenges of MS You CAN! Webcasts DVDs Books For ...

  2. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Employer Matching Gifts d Gifts of Stock or Securities d Giving Circles Golden Circle Circle of Distinction ... Your Practice Publications for Clinicians Publications for Your Patients MS Navigator Program Programs and Services for Your ...

  3. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... 344-4867 or contact us online. Contact Us Contact Us Newly Diagnosed If you or somone close to you has recently been diagnosed, access our MS information ... Connection About the Society Vision ...

  4. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Research Diet Vitamin D How and Why Do Scientists Share Results d Research We Fund Stopping MS ... RRMS Treating RRMS Research in RRMS Share Smaller Text Larger Text Print In this article Overview RRMS – ...

  5. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... d Get Involved d Volunteer Volunteer Information Volunteer Recognition d Advocate for Change Become an MS Activist ... d Donate Online d Give in Honor or Memory d Workplace Giving d Employer Matching Gifts d ...

  6. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Mood Changes Webinar Series Momentum Magazine Educational Videos Knowledge Is Power Live Fully, Live Well Everyday Matters ... with MS d Diet, Exercise & Healthy Behaviors Diet & Nutrition Exercise Heat & Temperature Sensitivity Sleep Vaccinations Women's Health ...

  7. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Employer Matching Gifts d Gifts of Stock or Securities d Giving Circles Golden Circle Circle of Distinction ... and problems with cognition (learning and memory or information processing). People with progressive forms of MS are ...

  8. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Fully, Live Well Everyday Matters Resilience: Addressing the Challenges of MS You CAN! Webcasts DVDs Books For ... Review of Society's Research Programs d Careers d Leadership Board of Directors Senior Leadership Team Founder Sylvia ...

  9. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Women's Health Unhealthy Habits Managing MS and Another Condition ... healthcare provider can feel confident that the current treatment regimen is working effectively. How does RRMS differ from progressive types ...

  10. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Online d Give in Honor or Memory d Workplace Giving d Employer Matching Gifts d Gifts of ... Brochure Working with MS (.pdf) Download Brochure Taming Stress (.pdf) Download Brochure Multiple Sclerosis and Your Emotions (. ...

  11. Relapsing-Remitting MS (RRMS)

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    Full Text Available ... Team Make the Most of Your Doctor Visits Advance Medical Directives d Find an MS Care Provider ... in RRMS; however, each person's experience with RRMS will be unique. Following a relapse, the new symptoms ...

  12. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... as shown by the arrows, often occur as part of a relapse. However, new MRI lesions indicating ... course of your disease at different points in time helps you and your MS care provider discuss ...

  13. Hybrid Qualifications

    DEFF Research Database (Denmark)

    Against the background of increasing qualification needs there is a growing awareness of the challenge to widen participation in processes of skill formation and competence development. At the same time, the issue of permeability between vocational education and training (VET) and general education...... has turned out as a major focus of European education and training policies and certainly is a crucial principle underlying the European Qualifications Framework (EQF). In this context, «hybrid qualifications» (HQ) may be seen as an interesting approach to tackle these challenges as they serve «two...

  14. Hybrid Gear

    Science.gov (United States)

    Handschuh, Robert F. (Inventor); Roberts, Gary D. (Inventor)

    2016-01-01

    A hybrid gear consisting of metallic outer rim with gear teeth and metallic hub in combination with a composite lay up between the shaft interface (hub) and gear tooth rim is described. The composite lay-up lightens the gear member while having similar torque carrying capability and it attenuates the impact loading driven noise/vibration that is typical in gear systems. The gear has the same operational capability with respect to shaft speed, torque, and temperature as an all-metallic gear as used in aerospace gear design.

  15. MRI atlas of MS lesions

    Energy Technology Data Exchange (ETDEWEB)

    Sahraian, Mohammad Ali [Tehran Univ. of Medical Sciences Sina Hospital (Iran). Dept. of Neurology; Radue, Ernst-Wilhelm [Univ. Hospital Basel (Switzerland). Dept. of Neuroradiology

    2008-07-01

    MRI has become the main paraclinical test in the diagnosis and management of multiple sclerosis. We have demonstrated more than 400 pictures of different typical and atypical MS lesions in this atlas. Each image has a teaching point. New diagnostic criteria and differential diagnosis are discussed and the book is supported by a teaching DVD where the reader can see MS lesions in different slices and sequences. (orig.)

  16. Finding of pesticides in fashionable fruit juices by LC-MS/MS and GC-MS/MS.

    Science.gov (United States)

    Tran, Kevin; Eide, David; Nickols, Susan M; Cromer, Michele R; Sabaa-Srur, Armando; Smith, Robert E

    2012-10-15

    Products labelled as containing extracts from two mushrooms (cordyceps plus reishi) and the juices from açaí, goji, mangosteen, noni, pomegranate, and sea buckthorn have been analysed for 174 different pesticides, using the validated QuEChERS method for sample preparation and electrospray LC-MS/MS in the positive ion mode for analysis. Pesticides were found in 10 of the 21 samples analysed. Most pesticides found were below the tolerance levels (1-6 μg/g, depending on the pesticide), but some were not. This included boscalid, dimethomorph, iprovalicarb, pyridaben, pyrimethanil, and imazalil, for which there is no tolerance reported or zero tolerance in any fruit. However, genuine açaí that was harvested in the state of Pará and lyophilised in Rio de Janeiro had no detectable pesticides, when analysed by both LC-MS/MS and GC-MS/MS, which can detect 213 more pesticides and industrial chemicals. Likewise no pesticides were found in one sample each of cordyceps plus reishi, sea buckthorn and noni. Published by Elsevier Ltd.

  17. Intuitionistic hybrid logic

    DEFF Research Database (Denmark)

    Braüner, Torben

    2011-01-01

    Intuitionistic hybrid logic is hybrid modal logic over an intuitionistic logic basis instead of a classical logical basis. In this short paper we introduce intuitionistic hybrid logic and we give a survey of work in the area.......Intuitionistic hybrid logic is hybrid modal logic over an intuitionistic logic basis instead of a classical logical basis. In this short paper we introduce intuitionistic hybrid logic and we give a survey of work in the area....

  18. Characterization of additives typically employed in EPDM formulations by using FT-IR of gaseous pyrolyzates

    Directory of Open Access Journals (Sweden)

    Natália Beck Sanches

    2014-06-01

    Full Text Available In this study, Fourier transform infrared spectroscopy (FT-IR was employed to investigate the gaseous pyrolysis products of ethylene - propylene - diene rubber (EPDM. The objective was to evaluate the potential of FT-IR analysis of gaseous pyrolyzates (PY-G/FT-IR for characterization of EPDM additives. Two EPDM formulations, containing additives typically employed in EPDM rubbers, were analyzed. Initially, gaseous pyrolysis products from paraffin oil, stearic acid, 2,2,4-trimethyl-1,2-dihydroquinoline, tetramethylthiuram monosulfide (TMTM, tetramethylthiuram disulfide (TMTD, and 2-mercaptobenzothiazole (MBT were characterized separately, and their main absorptions were identified. Subsequently, the gaseous pyrolysis products of raw, unvulcanized, and vulcanized EPDM formulations were analyzed. The similarities observed in the FT-IR spectra of unvulcanized and vulcanized EPDM show that the vulcanization process does not interfere with the pyrolysis products. The identification of the functional groups of the studied additives was possible in both unvulcanized and vulcanized EPDM samples, without solvent extraction. Results also demonstrate that the PY-G/FT-IR technique can identify additives containing sulfur in concentrations as low as 1.4 phr (1.26% in both unvulcanized and vulcanized EPDM. However, the method showed some limitation due to overlapping and to similarities of TMTM and TMTD PY-G/FT-IR spectra, which could not be distinguished from each other. The PY-G/FT-IR technique is a faster and cheaper alternative to the sophisticated techniques usually applied to detection of additives in rubbers.

  19. Measurement of serum free thyroxine using fT4(fraction) determined by solidphase radioimmunoassay: First clinical results

    International Nuclear Information System (INIS)

    Reiners, C.; Walter, H.; Moll, E.; Boerner, W.

    1983-01-01

    The novel solidphase RIA SPAC ET permits the simultaneous determination of TF 4 , TT 4 and fT 4 -fraction. The duration until the complete results of this assay can be obtained is a little bit less than for parallel radioimmunologic FT 4 - and TT 4 -determinations. The results of our quality control survey indicate that the precision of the precommercial kits tested should be improved. In addition, the normal range of FT 4 from 5.5 pg/ml to 12.5 pg/ml should be adapted in the final assay version of the approximately 30% higher normal ranges which are common with alternative FT 4 -radioimunoassays. In comparison to FT 4 -I, TT 4 /TBG-ratio and other FT 4 -radioimmunoassays, the diagnostic accuracy of FT 4 determined by SPAC ET is equally good. Estrogen-mediated TBG elevations on oral contraceptives are well compensated. In pregnancy, the known tendency towards lower FT 4 levels can be seen with the beginning of the second trimester. While there are no changes of FT 4 levels on medication with acetylosalicyclic acid, a slight tendency towards lower FT 4 determined by SPAC ET can be seen on therapy with phenytoin. Under treatment with heparin, FT 4 by SPAC ET is elevated. This is more reasonable than the decreases of FT 4 concentrations observed with radioimmunoassays using FT 4 analogues as tracers. RIA SPAC ET is an interesting alternative to routinely used direct and indirect methods for determination of free thyroxine. (orig.) [de

  20. Molecular Characterization of FT and FD homologs from Eriobotrya deflexa Nakai forma koshunensis

    Directory of Open Access Journals (Sweden)

    Ling eZhang

    2016-01-01

    Full Text Available In angiosperms, regulation of flowering is a vital process for successful reproduction. To date, the molecular mechanism of flowering is well studied in the model plant, Arabidopsis, in which key genes such as FLOWERING LOCUST (FTor FD have been identified to regulate flowering. However, the flowering mechanisms are still largely unknown in fruit trees like loquat. To this end, we first cloned one FT- and two FD-like genes from the loquat (E. deflexa Nakai f. koshunensis and referred to as EdFT, EdFD1 and EdFD2, respectively. Phylogenetic analysis has shown that EdFT, EdFD1 and EdFD2 are conserved during the evolution process. EdFT is mainly expressed in reproductive tissues (e.g. flower buds, flowers and fruits, while EdFD1 and EdFD2 are mainly expressed in apical buds including leaf buds and flower buds. EdFT is localized in the whole cell, while EdFD1 or EdFD2 is localized in the nucleus. Ectopic expression of EdFT, EdFD1 and EdFD2 in Arabidopsis results in early flowering. In addition, we have also revealed that the EdFT interacts with both EdFD1 and EdFD2. Overall, these data suggest that the EdFT, EdFD1 and EdFD2 are the functional homologs of FT and FD, respectively, which might act together to regulate loquat flowering through a similar mechanism found in Arabidopsis.

  1. Is FT3 by radioligandassay (RLA) superior in the diagnosis of hyperthyroidism (HT)

    Energy Technology Data Exchange (ETDEWEB)

    Bottger, I.G.; Pabst, H.W.

    1985-05-01

    Based upon our routine experience with more than 50,000/15,000 patients having been examined by FT4/FT3 RLA the authors reported a comparable clinical value of routine parameters for free thyroid hormones. The purpose of this study was to investigate the clinical performance of FT3 by RLA in borderline HT (BHT) in more detail. Two groups of patients were studied prospectively: group I: BHT, 48 sera, HT was suspected on grounds of clinical, scintigraphical and ultrasonic findings, no therapy. Subgroup Ia: negative TRH test (TSH before and after 200 ..mu..g TRH i.v. 0.8 mU/1), T4, FT4, T4/TBG ratio and T3 in the normal range (NR), 22 sera. Subgroup Ib: T3 (NR: 1.6 - 3.6 pmol/1): 3.7 - 3.9 and/or FT4 and/or T4/TBG ratio elevated, 26 sera. Group II: thyroid ablated patients with thyroid carcinoma on TSH-suppressive 1-T4 medication (200 ..mu..g/day) with a negative TRH test, no obvious symptoms of HT, T3 normal. RLAs employed routinely: FT4/T4 and FT3/T3 (kinetic, two-tube), and TBG, Corning Medical, TSH, Henning-Berlin. Group I: T3 levels were in the middle to upper NR, 9 (19 %) of Ib being elevated, T3/TBG was predominantly at the upper limit of the NR, 20 (42%) of this group and 5 (10%) of Ia being increased. 29 (60%) of the FT3 levels in I and 8 (17%) in Ia were elevated up to 15 and 13 pmol/l, respectively. Group II: the T3/TBG ratio was increased in 13 (11%) and the FT3 concentration up to 14 pmol/l in 57 (50%) sera.

  2. Is FT3 by radioligandassay (RLA) superior in the diagnosis of hyperthyroidism (HT)

    International Nuclear Information System (INIS)

    Bottger, I.G.; Pabst, H.W.

    1985-01-01

    Based upon our routine experience with more than 50,000/15,000 patients having been examined by FT4/FT3 RLA the authors reported a comparable clinical value of routine parameters for free thyroid hormones. The purpose of this study was to investigate the clinical performance of FT3 by RLA in borderline HT (BHT) in more detail. Two groups of patients were studied prospectively: group I: BHT, 48 sera, HT was suspected on grounds of clinical, scintigraphical and ultrasonic findings, no therapy. Subgroup Ia: negative TRH test (TSH before and after 200 μg TRH i.v. 0.8 mU/1), T4, FT4, T4/TBG ratio and T3 in the normal range (NR), 22 sera. Subgroup Ib: T3 (NR: 1.6 - 3.6 pmol/1): 3.7 - 3.9 and/or FT4 and/or T4/TBG ratio elevated, 26 sera. Group II: thyroid ablated patients with thyroid carcinoma on TSH-suppressive 1-T4 medication (200 μg/day) with a negative TRH test, no obvious symptoms of HT, T3 normal. RLAs employed routinely: FT4/T4 and FT3/T3 (kinetic, two-tube), and TBG, Corning Medical, TSH, Henning-Berlin. Group I: T3 levels were in the middle to upper NR, 9 (19 %) of Ib being elevated, T3/TBG was predominantly at the upper limit of the NR, 20 (42%) of this group and 5 (10%) of Ia being increased. 29 (60%) of the FT3 levels in I and 8 (17%) in Ia were elevated up to 15 and 13 pmol/l, respectively. Group II: the T3/TBG ratio was increased in 13 (11%) and the FT3 concentration up to 14 pmol/l in 57 (50%) sera

  3. Functional correlates of TSH, fT3 and fT4 in Alzheimer disease: a F-18 FDG PET/CT study.

    Science.gov (United States)

    Chiaravalloti, Agostino; Ursini, Francesco; Fiorentini, Alessandro; Barbagallo, Gaetano; Martorana, Alessandro; Koch, Giacomo; Tavolozza, Mario; Schillaci, Orazio

    2017-07-24

    The present study was aimed to investigate the relationships between thyroid stimulating hormone (TSH), freeT3 (fT3) and freeT4 (fT4) and brain glucose consumption as detectable by means of 2-deoxy-2-(F-18) fluoro-D-glucose (F-18 FDG) Positron Emission Tomography/Computed Tomography (PET/CT) in a selected population with Alzheimer disease (AD). We evaluated 87 subjects (37 males and 50 females, mean age 70 (±6) years old) with AD. All of them were subjected to TSH, fT3 and fT4 assay and to cerebrospinal fluid amyloid (Aβ1-42) and tau [phosphorylated-tau (p-tau) and total-tau (t-tau)] assay prior PET/CT examination. Values for TSH, fT3 and fT4 were in the normal range. The relationships were evaluated by means of statistical parametric mapping (SPM8) using age, sex, MMSE, scholarship and CSF values of amyloid and tau as covariates. We found a significant positive correlation between TSH values and cortical glucose consumption in a wide portion of the anterior cingulate cortex bilaterally (BA32) and left frontal lobe (BA25) (p FWE-corr <0.001; p FDRcorr <0.000; cluster extent 66950). No significant relationships were found between cortical F-18 FDG uptake and T3 and T4 serum levels. The results of our study suggest that a cortical dysfunction in anterior cingulate and frontal lobes may affect serum values of TSH in AD patients.

  4. An exploratory study of human teeth enamel by using Ft-Raman spectroscopy

    International Nuclear Information System (INIS)

    Afishah Alias; Siti Rahayu Mohd Hashim; Mihaly, Judith; Julyannie Wajir; Fauziah Abdul Aziz

    2009-01-01

    Unaffected , affected and heavily affected teeth enamel were studied by using FT-Raman spectroscopy. The 14 permanent teeths enamel surface were measured randomly, resulting in total n = 43 FT-Raman spectra. The results obtained from FT-Raman spectra of heavily affected, affected and unaffected tooths enamel surfaces did not show any significant difference. In this study, Kruskal-Wallis and Wilcoxon rank sum tests were used to compare the intensity between the categories of enamel as well as the surfaces of teeth samples. (author)

  5. Analysis of acrylamide by LC-MS/MS and GC-MS in processed Japanese foods.

    Science.gov (United States)

    Ono, H; Chuda, Y; Ohnishi-Kameyama, M; Yada, H; Ishizaka, M; Kobayashi, H; Yoshida, M

    2003-03-01

    Acrylamide concentrations in processed foods (63 samples covering 31 product types) from Japan were analysed by LC-MS/MS and GC-MS methods. The limit of detection and limit of quantification of acrylamide were 0.2 ng x ml(-1) (6 fmol) and 0.8 ng x ml(-1) (22 fmol), respectively, by LC-MS/MS, and those of 2,3-dibromopropionamide derived from acrylamide were 12 ng x ml(-1) (52 fmol) and 40 ng x ml(-1) (170 fmol), respectively, by GC-MS. Repeatability given as RSD was 1000 microg x kg(-1). The concentrations in non-whole potato-based snacks, rice crackers processed by grilling or frying, and candied sweet potatoes were lower compared with those in the potato crisps and the whole potato-based fried snacks. One of the whole potato-based fried snacks, however, showed low acrylamide concentration (instant precooked noodles and won-tons were <100 microg x kg(-1) with only one exception. Roasted barley grains for 'Mugi-cha' tea contained 200-600 microg x kg(-1) acrylamide.

  6. Hybridized Tetraquarks

    CERN Document Server

    Esposito, A.; Polosa, A.D.

    2016-01-01

    We propose a new interpretation of the neutral and charged X, Z exotic hadron resonances. Hybridized-tetraquarks are neither purely compact tetraquark states nor bound or loosely bound molecules. The latter would require a negative or zero binding energy whose counterpart in h-tetraquarks is a positive quantity. The formation mechanism of this new class of hadrons is inspired by that of Feshbach metastable states in atomic physics. The recent claim of an exotic resonance in the Bs pi+- channel by the D0 collaboration and the negative result presented subsequently by the LHCb collaboration are understood in this scheme, together with a considerable portion of available data on X, Z particles. Considerations on a state with the same quantum numbers as the X(5568) are also made.

  7. RADISH CV. MOKHOVSKIY IS A SOURCE OF MS- AND MF-LINES AT BREEDING FOR HETEROSIS

    Directory of Open Access Journals (Sweden)

    M. I. Fedorova

    2015-01-01

    Full Text Available Based on hybrid and inbreed population of radish cv. Mokhovskiy using CMS-ogura nine lines with 100% of male sterility and fertile maintainers were selected. Using the multiplex PCR, the presence of cytoplasm of Ogura type in ms-lines and its absence in mf-lines were confirmed.

  8. Observational constraints on f(T) gravity from varying fundamental constants

    Energy Technology Data Exchange (ETDEWEB)

    Nunes, Rafael C.; Bonilla, Alexander [Universidade Federal de Juiz de Fora, Departamento de Fisica, Juiz de Fora, MG (Brazil); Pan, Supriya [Indian Institute of Science Education and Research, Kolkata, Department of Physical Sciences, Mohanpur, West Bengal (India); Saridakis, Emmanuel N. [Pontificia Universidad de Catolica de Valparaiso, Instituto de Fisica, Valparaiso (Chile); National Technical University of Athens, Physics Division, Athens (Greece); Baylor University, CASPER, Physics Department, Waco, TX (United States)

    2017-04-15

    We use observations related to the variation of fundamental constants, in order to impose constraints on the viable and most used f(T) gravity models. In particular, for the fine-structure constant we use direct measurements obtained by different spectrographic methods, while for the effective Newton constant we use a model-dependent reconstruction, using direct observational Hubble parameter data, in order to investigate its temporal evolution. We consider two f(T) models and we quantify their deviation from Λ CDM cosmology through a sole parameter. Our analysis reveals that this parameter can be slightly different from its Λ CDM value, however, the best-fit value is very close to the Λ CDM one. Hence, f(T) gravity is consistent with observations, nevertheless, as every modified gravity, it may exhibit only small deviations from Λ CDM cosmology, a feature that must be taken into account in any f(T) model-building. (orig.)

  9. Der Einsatz von Online-Datenbanken für Objektinnovationen im Systemgeschäft

    OpenAIRE

    Noch, Rainer

    1990-01-01

    Der Einsatz von Online-Datenbanken für Objektinnovationen im Systemgeschäft. - Augsburg : FGM-Verl., 1990. - 62, LVII S. - Zugl.: Augsburg, Univ., Diplomarb. - (Arbeitspapiere zur Schriftenreihe Schwerpunkt Marketing ; 31)

  10. Front-End Electron Transfer Dissociation Coupled to a 21 Tesla FT-ICR Mass Spectrometer for Intact Protein Sequence Analysis

    Science.gov (United States)

    Weisbrod, Chad R.; Kaiser, Nathan K.; Syka, John E. P.; Early, Lee; Mullen, Christopher; Dunyach, Jean-Jacques; English, A. Michelle; Anderson, Lissa C.; Blakney, Greg T.; Shabanowitz, Jeffrey; Hendrickson, Christopher L.; Marshall, Alan G.; Hunt, Donald F.

    2017-09-01

    High resolution mass spectrometry is a key technology for in-depth protein characterization. High-field Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) enables high-level interrogation of intact proteins in the most detail to date. However, an appropriate complement of fragmentation technologies must be paired with FTMS to provide comprehensive sequence coverage, as well as characterization of sequence variants, and post-translational modifications. Here we describe the integration of front-end electron transfer dissociation (FETD) with a custom-built 21 tesla FT-ICR mass spectrometer, which yields unprecedented sequence coverage for proteins ranging from 2.8 to 29 kDa, without the need for extensive spectral averaging (e.g., 60% sequence coverage for apo-myoglobin with four averaged acquisitions). The system is equipped with a multipole storage device separate from the ETD reaction device, which allows accumulation of multiple ETD fragment ion fills. Consequently, an optimally large product ion population is accumulated prior to transfer to the ICR cell for mass analysis, which improves mass spectral signal-to-noise ratio, dynamic range, and scan rate. We find a linear relationship between protein molecular weight and minimum number of ETD reaction fills to achieve optimum sequence coverage, thereby enabling more efficient use of instrument data acquisition time. Finally, real-time scaling of the number of ETD reactions fills during method-based acquisition is shown, and the implications for LC-MS/MS top-down analysis are discussed. [Figure not available: see fulltext.

  11. Overexpression of PaFT gene in the wild orchid Phalaenopsis amabilis (L.) Blume

    Science.gov (United States)

    Semiarti, Endang; Mercuriani, Ixora S.; Rizal, Rinaldi; Slamet, Agus; Utami, Bekti S.; Bestari, Ida A.; Aziz-Purwantoro, Moeljopawiro, S.; Jang, Soenghoe; Machida, Y.; Machida, C.

    2015-09-01

    To shorten vegetative stage and induce transition from vegetative to reproductive stage in orchids, we overexpressed Phalaenopsis amabilis Flowering LocusT (PaFT) gene under the control of Ubiquitin promoter into protocorm of Indonesian Wild Orchid Phalaenopsis amabilis (L.) Blume. The dynamic expression of vegetative gene Phalaenopsis Homeobox1 (POH1) and flowering time gene PaFT has been analyzed. Accumulation of mRNA was detected in shoot and leaves of both transgenic and non transgenic plants by using Reverse transcriptase-PCR (RT-PCR) with specific gene primers for POH1 and PaFT in 24 months old plants. To analyze the POH1 and PaFT genes, three pairs of degenerate primers PaFT degF1R1, F2R2 and F3R3 that amplified 531 bp PaFT cDNA were used. We detected 700 bp PaFTcDNA from leaves and shoots of transgenic plants, but not in NT plants. POH1 mRNA was detected in plants. PaFT protein consists of Phospatidyl Ethanolamine-Binding Protein (PEBP) in interval base 73-483 and CETS family protein at base 7-519, which are important motif for transmembrane protein. We inserted Ubipro::PaFT/pGAS101 into P. amabilis protocorm using Agrobacterium. Analysis of transgenic plants showed that PaFTmRNA was accumulated in leaves of 12 months after sowing, although it is not detected in non transgeic plants. Compare to the wild type (NT plants), ectopic expression of PaFT shows alter phenotype as follows: 31% normal, 19% with short-wavy leaves, 5% form rosette leaves and 45% produced multishoots. Analysis of protein profiles of trasgenic plants showed that a putative PaFT protein (MW 19,7 kDa) was produced in 1eaves and shoots.This means that at 12 months, POH1 gene expression gradually decreased/negatively regulated, the expression of PaFT gene was activated, although there is no flower initiation yet. Some environmental factors might play a role to induce inflorescens. This experiment is in progress.

  12. Russell Brains Review of MS.

    Science.gov (United States)

    Murray, Tj

    2011-05-01

    In 1930 there were many conflicting views on the cause, incidence, precipitating factors, inheritance and treatment of multiple sclerosis (MS). A young, London neurologist summarized the state of understanding of the disease with his personal view of many of the uncertain areas, and clarified the thinking for the neurological community at that time. Although his later career was influential in many fields of medicine, and his personal influence was extraordinary in many areas as an author, educator, administrator, opinion leader and historian, his review was an important milestone in the history of MS.

  13. Effect of microwave treatment on structure of binders based on sodium carboxymethyl starch: FT-IR, FT-Raman and XRD investigations

    Science.gov (United States)

    Kaczmarska, Karolina; Grabowska, Beata; Spychaj, Tadeusz; Zdanowicz, Magdalena; Sitarz, Maciej; Bobrowski, Artur; Cukrowicz, Sylwia

    2018-06-01

    The paper deals with the influence of the microwave treatment on sodium carboxymethyl starch (CMS-Na) applied as a binder for moulding sands. The Fourier transformation infrared spectrometry (FT-IR), Raman spectroscopy (FT-Raman) and XRD analysis data of native potato starch and three different carboxymethyl starches (CMS-Na) with various degree of substitution (DS) before and after exposition to microwave radiation have been compared. FT-IR studies showed that polar groups present in CMS-Na structure take part in the formation of new hydrogen bonds network after water evaporation. However, these changes depend on DS value of the modified starch. The FT-Raman study confirmed that due to the impact on the samples by microwave, the changes of intensity in the characteristic bands associated with the crystalline regions in the sample were noticed. The X-ray diffraction data for microwave treated CMS-Na samples have been compared with the diffractograms of initial materials and analysis of XRD patterns confirmed that microwave-treated samples exhibit completely amorphous structure. Analysis of structural changes allows to state that the binding of sand grains in moulding sand with CMS-Na polymeric binder consists in the formation of hydrogen bonds networks (physical cross-linking).

  14. Effect of microwave treatment on structure of binders based on sodium carboxymethyl starch: FT-IR, FT-Raman and XRD investigations.

    Science.gov (United States)

    Kaczmarska, Karolina; Grabowska, Beata; Spychaj, Tadeusz; Zdanowicz, Magdalena; Sitarz, Maciej; Bobrowski, Artur; Cukrowicz, Sylwia

    2018-06-15

    The paper deals with the influence of the microwave treatment on sodium carboxymethyl starch (CMS-Na) applied as a binder for moulding sands. The Fourier transformation infrared spectrometry (FT-IR), Raman spectroscopy (FT-Raman) and XRD analysis data of native potato starch and three different carboxymethyl starches (CMS-Na) with various degree of substitution (DS) before and after exposition to microwave radiation have been compared. FT-IR studies showed that polar groups present in CMS-Na structure take part in the formation of new hydrogen bonds network after water evaporation. However, these changes depend on DS value of the modified starch. The FT-Raman study confirmed that due to the impact on the samples by microwave, the changes of intensity in the characteristic bands associated with the crystalline regions in the sample were noticed. The X-ray diffraction data for microwave treated CMS-Na samples have been compared with the diffractograms of initial materials and analysis of XRD patterns confirmed that microwave-treated samples exhibit completely amorphous structure. Analysis of structural changes allows to state that the binding of sand grains in moulding sand with CMS-Na polymeric binder consists in the formation of hydrogen bonds networks (physical cross-linking). Copyright © 2018 Elsevier B.V. All rights reserved.

  15. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

    Science.gov (United States)

    Suresh, S.; Gunasekaran, S.; Srinivasan, S.

    2015-03-01

    The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  16. Continuity controlled Hybrid Automata

    NARCIS (Netherlands)

    Bergstra, J.A.; Middelburg, C.A.

    We investigate the connections between the process algebra for hybrid systems of Bergstra and Middelburg and the formalism of hybrid automata of Henzinger et al. We give interpretations of hybrid automata in the process algebra for hybrid systems and compare them with the standard interpretation

  17. Continuity Controlled Hybrid Automata

    NARCIS (Netherlands)

    Bergstra, J.A.; Middelburg, C.A.

    2004-01-01

    We investigate the connections between the process algebra for hybrid systems of Bergstra and Middelburg and the formalism of hybrid automata of Henzinger et al. We give interpretations of hybrid automata in the process algebra for hybrid systems and compare them with the standard interpretation of

  18. Continuity controlled hybrid automata

    NARCIS (Netherlands)

    Bergstra, J.A.; Middelburg, C.A.

    2004-01-01

    We investigate the connections between the process algebra for hybrid systems of Bergstra and Middelburg and the formalism of hybrid automata of Henzinger et al. We give interpretations of hybrid automata in the process algebra for hybrid systems and compare them with the standard interpretation of

  19. Continuity controlled hybrid automata

    NARCIS (Netherlands)

    Bergstra, J.A.; Middelburg, C.A.

    2006-01-01

    We investigate the connections between the process algebra for hybrid systems of Bergstra and Middelburg and the formalism of hybrid automata of Henzinger et al. We give interpretations of hybrid automata in the process algebra for hybrid systems and compare them with the standard interpretation of

  20. TG/FT-IR characterization of additives typically employed in EPDM formulations

    Directory of Open Access Journals (Sweden)

    Natália Beck Sanches

    2015-06-01

    Full Text Available AbstractThermogravimetric analysis coupled to Fourier transform infrared spectroscopy (TG/FT-IR is a very popular technique for rubbers characterization. It involves analyses of the base polymer and additives. Ethylene–propylene–diene (EPDM rubbers are frequently investigated by TG/FT-IR; however, the focus has been the degradation temperature range of the polymer. In this study, unvulcanized and vulcanized EPDM rubber and its additives were investigated by TG/FT-IR, without solvent extraction, and in a wide temperature range. Initially, the additives were individually characterized. TG/FT-IR identified the characteristic groups of all the additives analyzed and distinguished them from each other. Afterwards, unvulcanized and vulcanized EPDM rubbers were investigated without prior extraction.TG/FT-IR detected absorptions due to the additives tetramethylthiuram monosulfide and 2-mercaptobenzothiazole. Both of these sulfur-containing additives were present in the EPDM formulation at concentrations of 0.7 phr (0.63 wt %. The TG/FT-IR technique had some limitations, because not all the additives in EPDM rubber were detected. Paraffin oil, stearic acid and 2,2,4-trimethyl-1,2-dihydroquinoline functional groups were not observed in either the unvulcanized or vulcanized EPDM. Nevertheless, in addition to the ability of this method to detect sulfur-containing groups, the lack of a pre-extraction reduces the time and effort required for additive analysis in rubbers.

  1. FAKTOR-FAKTOR PENGHAMBAT PENGERJAAN TUGAS AKHIR SKRIPSI MAHASISWA PENDIDIKAN TEKNIK OTOMOTIF FT UNY

    Directory of Open Access Journals (Sweden)

    Ibnu Siswanto

    2015-06-01

    Full Text Available Tujuan yang ingin dicapai dalam penelitian ini ialah mengetahui dan mendeskripsikan secara faktual, akurat dan sistematis tentang 1 Implementasi pedoman penulisan tugas akhir skripsi mahasiswa FT UNY di Jurusan PT. Otomotif dan 2 Faktor-faktor yang menjadi penghambat dalam pengerjaan tugas akhir skripsi mahasiswa PT. Otomotif FT UNY Penelitian ini menggunakan pendekatan deskriptif. Objek penelitian ialah Koordinator tugas akhir skripsi, dosen pembimbing, dan mahasiswa PT. Otomotif FT UNY. Pengumpulan data dilakukan dengan wawancara dan dokumentasi. Teknik analisis data yang dipergunakan ialah metode analisis deskriptif.  Hasil penelitian menunjukkan bahwa 1 Implementasi pedoman penulisan tugas akhir skripsi di jurusan PT. Otomotif FT UNY dilakukan dengan pembentukan koordinator tugas akhir skripsi, pembagian tahapan-tahapan pengerjaan skripsi yang terdiri dari pengajuan judul, bimbingan, pengambilan data penelitian, dan ujian TAS sampai dengan pengeluaran nilai TAS. Semua dosen PT. Otomotif FT UNY melaksanakan bimbingan tugas akhir skripsi sesuai dengan pedoman penulisan tugas akhir skripsi. Jurusan PT. Otomotif FT UNY juga melakukan bimbingan klasikal bagi mahasiswa yang akan/sedang mengerjakan tugas akhir skripsi, 2 Faktor-faktor yang menjadi penghambat dalam pengerjaan tugas akhir skripsi yaitu kesulitan dalam menemukan permasalahan yang akan diangkat menjadi judul penelitian, mahasiswa fokus mengerjakan proyek akhir (mahasiswa angkatan 2008 ke bawah, fokus laporan KKN PPL, mengulang banyak mata kuliah, tidak rutin bimbingan dengan dosen, kesulitan dalam menulis karya tulis ilmiah.

  2. 基于FrFT-MUSIC的空时频算法%Space-time-frequency Algorithm Based on FrFT-MUSIC

    Institute of Scientific and Technical Information of China (English)

    张声杰; 刘梅

    2011-01-01

    针对传统时频分析方法难以对星载分布式合成孔径雷达(SAR)系统中地面目标速度进行准确估计的问题,提出了分数阶傅里叶变换(FrFT)-多重信号分类(MUSIC)空时频方法.利用FrFT获得信号向量并构造空时频分布矩阵;应用该分布矩阵替代传统MUSIC算法中的协方差矩阵,从而求得FrFT- MUSIC空时频谱,通过对谱函数进行搜索估计目标速度.仿真实验表明,该方法的目标速度估计精度高,抗噪声能力强.%The fractional Fourier transform (FrFT)-multipIe signal classification (MUSIC) space-time-frequency algorithm is proposed to solve the problem that it is difficult for the traditional time-frequency analysis method to accurately estimate the ground targets' azimuth speed which is coupled with spaceborne distributed synthetic aperture radar" (SAR). The signal vector is obtained and the space-time-frequency distribution matrix is formed by FrFT. Then, this distribution matrix is used instead of the traditional MUSIC covariance matrix to construct FrFT- MUSIC spectral function. Target speed is estimated by searching. Simulation results show that this algorithm has a high accuracy of parameter estimation and strong resistance to noise.

  3. UPLC-MS/MS based diagnostics for epithelial ovarian cancer using fully sialylated C4-binding protein.

    Science.gov (United States)

    Tanabe, Kazuhiro; Matsuo, Koji; Miyazawa, Masaki; Hayashi, Masaru; Ikeda, Masae; Shida, Masako; Hirasawa, Takeshi; Sho, Ryuichiro; Mikami, Mikio

    2018-05-01

    Serum levels of fully sialylated C4-binding protein (FS-C4BP) are remarkably elevated in patients with epithelial ovarian cancer (EOC) and can be used as a marker to distinguish ovarian clear cell carcinoma from endometrioma. This study aimed to develop a stable, robust and reliable liquid chromatography-hybrid mass spectrometry (UPLC-MS/MS) based diagnostic method that would generalize FS-C4BP as a clinical EOC biomarker. Glycopeptides derived from 20 μL of trypsin-digested serum glycoprotein were analyzed via UPLC equipped with an electrospray ionization time-of-flight mass spectrometer. This UPLC-MS/MS-based diagnostic method was optimized for FS-C4BP and validated using sera from 119 patients with EOC and 127 women without cancer. A1958 (C4BP peptide with two fully sialylated biantennary glycans) was selected as a marker of FS-C4BP because its level in serum was highest among FS-C4BP family members. Preparation and UPLC-MS/MS were optimized for A1958, and performance and robustness were significantly improved relative to our previous method. An area under the curve analysis of the FS-C4BP index receiver operating characteristic curve revealed that the ratio between A1958 and A1813 (C4BP peptide with two partially sialylated biantennary glycans) reached 85%. A combination of the FS-C4BP index and carbohydrate antigen-125 levels further enhanced the sensitivity and specificity. © 2017 The Authors. Biomedical Chromatography published by John Wiley & Sons Ltd.

  4. Corporate Hybrid Bonds

    OpenAIRE

    Ahlberg, Johan; Jansson, Anton

    2016-01-01

    Hybrid securities do not constitute a new phenomenon in the Swedish capital markets. Most commonly, hybrids issued by Swedish real estate companies in recent years are preference shares. Corporate hybrid bonds on the other hand may be considered as somewhat of a new-born child in the family of hybrid instruments. These do, as all other hybrid securities, share some equity-like and some debt-like characteristics. Nevertheless, since 2013 the interest for the instrument has grown rapidly and ha...

  5. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... the Challenges of MS You CAN! Webcasts DVDs Books For Kids: Keep S'myelin Información en Español Brochures ... RRMS Treating RRMS Research in RRMS Share Smaller Text Larger Text Print In this article Overview RRMS – ...

  6. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Multiple Sclerosis and Your Emotions (.pdf) Download Brochure Disease Modifying Therapies Overview (.pdf) Download Document Pediatric MS Learn More Transverse Myelitis Learn More Neuromyelitis Optica (NMO) Learn More HTLV-I ... Learn More Acute Disseminated Encephalomyelitis (ADEM) Learn More ...

  7. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... for Specific Populations Find Programs & Services in Your Area Calendar of Programs and Events Living Well with MS Diet, Exercise & Healthy Behaviors Emotional Well-Being Spiritual Well-Being Cognitive Health Work, Home & Leisure Relationships Research Participate in ...

  8. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... bowel and bladder problems, and problems with cognition (learning and memory or information processing). People with progressive ... Colophon Stay Informed Join Us Facebook Twitter LinkedIn YouTube Pinterest MS Connection About the Society Vision Careers ...

  9. Relapsing-Remitting MS (RRMS)

    Medline Plus

    Full Text Available ... Información en Español d Site Map d Site Tour d Contact Us d For Professionals d Researchers Society Funding Deadlines Apply Online Funding Policies and Procedures Scientific Peer Reviewers Resources for Researchers d Professional Resource Center About MS ...

  10. Hybrid XRF

    International Nuclear Information System (INIS)

    Heckel, J.

    2002-01-01

    Full text: In the last 10 years significant innovations of EDXRF, e.g. total reflection XRF or polarized beam XRF, were utilized in different industrial applications. The decrease of background within the spectra was the goal of these developments. Excellent detection limits and sensitivities demonstrate the success of these new techniques. Nevertheless, further improvements are possible by using Si drift detectors. These detectors allow the processing of input count rates up to 10 6 cps in comparison to 10 5 of Si(Li) detectors. New excitation optics are necessary to produce such count rates. One possibility is the use of doubly curved crystals between tube and sample. These crystals enable the reflection of the primary beam within the given solid angle (0.4π) of an end window tube to the sample. Using such brightness optics excellent sensitivities mainly for light elements are achievable. The combination of a BRAGG crystal as a wavelength dispersive component and a solid state detector as an energy dispersive component creates a new technique: hybrid XRF. Copyright (2002) Australian X-ray Analytical Association Inc. Copyright (2002) Australian X-ray Analytical Association Inc

  11. Method-MS. Final report

    International Nuclear Information System (INIS)

    Skipperud, L.; Popic, J.M.; Roos, P.; Salminen, S.; Nygren, U.; Sigmarsson, O.; Palsson, S.E.

    2011-05-01

    Radiometric determination methods, such as alpha spectrometry require long counting times when low activities are to be determined. Mass spectrometric techniques as Inductively Coupled Plasma Mass Spectrometry (ICP-MS), Thermal Ionisation Mass Spectrometry (TIMS) and Accelerator Mass Spectrometry (AMS) have shown several advantages compared to traditional methods when measuring long-lived radionuclides. Mass spectrometric methods for determination of very low concentrations of elemental isotopes, and thereby isotopic ratios, have been developed using a variety of ion sources. Although primarily applied to the determination of the lighter stable element isotopes and radioactive isotopes in geological studies, the techniques can equally well be applied to the measurement of activity concentrations of long-lived low-level radionuclides in various samples using 'isotope dilution' methods such as those applied in inductively coupled plasma mass spectrometry (ICP-MS). Due to the low specific activity of long-lived radionuclides, many of these are more conveniently detected using mass spectrometric techniques. Mass spectrometry also enables the individual determination of Pu-239 and Pu-240, which cannot be obtained by alpha spectrometry. Inductively Coupled Plasma Mass Spectrometry (ICP-MS) are rapidly growing techniques for the ultra-trace analytical determination of stable and long-lived isotopes and have a wide potential within environmental science, including ecosystem tracers and radio ecological studies. Such instrumentation, of course needs good radiochemical separation, to give best performance. The objectives of the project is to identify current needs and problems within low-level determination of long-lived radioisotopes by ICP-MS, to perform intercalibration and development and improvement of ICP-MS methods for the measurement of radionuclides and isotope ratios and to develop new methods based on modified separation chemistry applied to new auxiliary

  12. Method-MS. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Skipperud, L.; Popic, J.M. (Norwegian Univ. of Life Science (UMB), Isotope Lab. (Norway)); Roos, P. (Technical Univ. of Denmark, Risoe National Lab. for Sustainable Energy, Roskilde (Denmark)); Salminen, S. (Univ. of Helsinki (UH) (Finland)); Nygren, U. (Swedish Defence Research Agency (FOI) (Sweden)); Sigmarsson, O.; Palsson, S.E. (Univ. of Iceland/Icelandic Radiation Protection Institute (Iceland))

    2011-05-15

    Radiometric determination methods, such as alpha spectrometry require long counting times when low activities are to be determined. Mass spectrometric techniques as Inductively Coupled Plasma Mass Spectrometry (ICP-MS), Thermal Ionisation Mass Spectrometry (TIMS) and Accelerator Mass Spectrometry (AMS) have shown several advantages compared to traditional methods when measuring long-lived radionuclides. Mass spectrometric methods for determination of very low concentrations of elemental isotopes, and thereby isotopic ratios, have been developed using a variety of ion sources. Although primarily applied to the determination of the lighter stable element isotopes and radioactive isotopes in geological studies, the techniques can equally well be applied to the measurement of activity concentrations of long-lived low-level radionuclides in various samples using 'isotope dilution' methods such as those applied in inductively coupled plasma mass spectrometry (ICP-MS). Due to the low specific activity of long-lived radionuclides, many of these are more conveniently detected using mass spectrometric techniques. Mass spectrometry also enables the individual determination of Pu-239 and Pu-240, which cannot be obtained by alpha spectrometry. Inductively Coupled Plasma Mass Spectrometry (ICP-MS) are rapidly growing techniques for the ultra-trace analytical determination of stable and long-lived isotopes and have a wide potential within environmental science, including ecosystem tracers and radio ecological studies. Such instrumentation, of course needs good radiochemical separation, to give best performance. The objectives of the project is to identify current needs and problems within low-level determination of long-lived radioisotopes by ICP-MS, to perform intercalibration and development and improvement of ICP-MS methods for the measurement of radionuclides and isotope ratios and to develop new methods based on modified separation chemistry applied to new

  13. Hybrid mimics and hybrid vigor in Arabidopsis

    Science.gov (United States)

    Wang, Li; Greaves, Ian K.; Groszmann, Michael; Wu, Li Min; Dennis, Elizabeth S.; Peacock, W. James

    2015-01-01

    F1 hybrids can outperform their parents in yield and vegetative biomass, features of hybrid vigor that form the basis of the hybrid seed industry. The yield advantage of the F1 is lost in the F2 and subsequent generations. In Arabidopsis, from F2 plants that have a F1-like phenotype, we have by recurrent selection produced pure breeding F5/F6 lines, hybrid mimics, in which the characteristics of the F1 hybrid are stabilized. These hybrid mimic lines, like the F1 hybrid, have larger leaves than the parent plant, and the leaves have increased photosynthetic cell numbers, and in some lines, increased size of cells, suggesting an increased supply of photosynthate. A comparison of the differentially expressed genes in the F1 hybrid with those of eight hybrid mimic lines identified metabolic pathways altered in both; these pathways include down-regulation of defense response pathways and altered abiotic response pathways. F6 hybrid mimic lines are mostly homozygous at each locus in the genome and yet retain the large F1-like phenotype. Many alleles in the F6 plants, when they are homozygous, have expression levels different to the level in the parent. We consider this altered expression to be a consequence of transregulation of genes from one parent by genes from the other parent. Transregulation could also arise from epigenetic modifications in the F1. The pure breeding hybrid mimics have been valuable in probing the mechanisms of hybrid vigor and may also prove to be useful hybrid vigor equivalents in agriculture. PMID:26283378

  14. FrFT-CSWSF: Estimating cross-range velocities of ground moving targets using multistatic synthetic aperture radar

    Directory of Open Access Journals (Sweden)

    Li Chenlei

    2014-10-01

    Full Text Available Estimating cross-range velocity is a challenging task for space-borne synthetic aperture radar (SAR, which is important for ground moving target indication (GMTI. Because the velocity of a target is very small compared with that of the satellite, it is difficult to correctly estimate it using a conventional monostatic platform algorithm. To overcome this problem, a novel method employing multistatic SAR is presented in this letter. The proposed hybrid method, which is based on an extended space-time model (ESTIM of the azimuth signal, has two steps: first, a set of finite impulse response (FIR filter banks based on a fractional Fourier transform (FrFT is used to separate multiple targets within a range gate; second, a cross-correlation spectrum weighted subspace fitting (CSWSF algorithm is applied to each of the separated signals in order to estimate their respective parameters. As verified through computer simulation with the constellations of Cartwheel, Pendulum and Helix, this proposed time-frequency-subspace method effectively improves the estimation precision of the cross-range velocities of multiple targets.

  15. Optical Determination of Lead Chrome Green in Green Tea by Fourier Transform Infrared (FT-IR Transmission Spectroscopy.

    Directory of Open Access Journals (Sweden)

    Xiaoli Li

    Full Text Available The potential of Fourier transform infrared (FT-IR transmission spectroscopy for determination of lead chrome green in green tea was investigated based on chemometric methods. Firstly, the qualitative analysis of lead chrome green in tea was performed based on partial least squares discriminant analysis (PLS-DA, and the correct rate of classification was 100%. And then, a hybrid method of interval partial least squares (iPLS regression and successive projections algorithm (SPA was proposed to select characteristic wavenumbers for the quantitative analysis of lead chrome green in green tea, and 19 wavenumbers were obtained finally. Among these wavenumbers, 1384 (C = C, 1456, 1438, 1419(C = N, and 1506 (CNH cm-1 were the characteristic wavenumbers of lead chrome green. Then, these 19 wavenumbers were used to build determination models. The best model was achieved by least squares support vector machine (LS-SVMalgorithm with high coefficient of determination and low root-mean square error of prediction set (R2p = 0.864 and RMSEP = 0.291. All these results indicated the feasibility of IR spectra for detecting lead chrome green in green tea.

  16. Hybrid Modeling of Plasma Discharges

    Science.gov (United States)

    2010-04-01

    would consume an inordinate amount of memory if each particle object contained an excessive amount of data. The minimum information is: (a) a...form, 153 E„ S, Pe / (A.11) (A.12) (A.13) E-173 0) I I ft, <N ft, <N 0) > 0) Ö 0 Ü a, ^ OH Kfc ftl I a,|s e I 4 ft

  17. Oligomers, organosulfates, and nitrooxy organosulfates in rainwater identified by ultra-high resolution electrospray ionization FT-ICR mass spectrometry

    Directory of Open Access Journals (Sweden)

    K. E. Altieri

    2009-04-01

    Full Text Available Wet deposition is an important removal mechanism for atmospheric organic matter, and a potentially important input for receiving ecosystems, yet less than 50% of rainwater organic matter is considered chemically characterized. Precipitation samples collected in New Jersey, USA, were analyzed by negative ion ultra-high resolution electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS. Elemental compositions of 552 unique molecular species were determined in the mass range 50–500 Da in the rainwater. Four main groups of organic compounds were identified: compounds containing carbon, hydrogen, and oxygen (CHO only, sulfur (S containing CHOS compounds, nitrogen (N containing CHON compounds, and S- and N- containing CHONS compounds. Organic acids commonly identified in precipitation were detected in the rainwater. Within the four main groups of compounds detected in the rainwater, oligomers, organosulfates, and nitrooxy-organosulfates were assigned based on elemental formula comparisons. The majority of the compounds identified are products of atmospheric reactions and are known contributors to secondary organic aerosol (SOA formed from gas phase, aerosol phase, and in-cloud reactions in the atmosphere. It is suggested that the large uncharacterized component of SOA is the main contributor to the large uncharacterized component of rainwater organic matter.

  18. Analysis of phytochemical variations in dioecious Tinospora cordifolia stems using HPLC/QTOF MS/MS and UPLC/QqQLIT -MS/MS.

    Science.gov (United States)

    Bajpai, Vikas; Singh, Awantika; Chandra, Preeti; Negi, M P S; Kumar, Nikhil; Kumar, Brijesh

    2016-01-01

    The stem of dioecious Tinospora cordifolia (Menispermaceae) is a commonly used traditional Ayurvedic medicine in India having several therapeutic properties. To develop and validate LC-MS methods for the identification and simultaneous quantitation of various secondary metabolites and to study metabolomic variations in the stem of male and female plants. Ethanolic extract of stems were analysed by HPLC/ESI-QTOF-MS/MS for rapid screening of bioactive phytochemicals. High resolution MS and MS/MS in positive ESI mode were used for structural investigation of secondary metabolites. An UPLC/ESI-QqQ(LIT) -MS/MS method in MRM mode was developed and validated for the simultaneous quantitation of five bioactive alkaloids. Identification and characterisation of 36 metabolites including alkaloids, sesquiterpenes and phytoecdysteroids were performed using LC-MS and MS/MS techniques. The bioactive alkaloids such as jatrorrhizine, magnoflorine, isocorydine, palmatine and tetrahydropalmatine were successfully quantified in male and female plants. The mean abundances of magnoflorine jatrorrhizine, and oblongine were significantly (P Phytochemicals in the stem of male and female Tinospora cordifolia showed significant qualitative and quantitative variations. LC-MS and MS/MS methods can be used to differentiate between male and female plants based on their chemical profiles and quantities of the marker bioactive alkaloids. This chemical composition difference was also evident during vegetative stage when there were no male and female flowers. Copyright © 2015 John Wiley & Sons, Ltd.

  19. Low FT3: a possible marker of frailty in the elderly

    Directory of Open Access Journals (Sweden)

    Bertoli A

    2017-02-01

    Full Text Available Aldo Bertoli,1 Alessia Valentini,1 Maria Assunta Cianfarani,1 Elena Gasbarra,2 Umberto Tarantino,2 Massimo Federici1 1Department of Systems Medicine, University of Rome “Tor Vergata”, Rome, Italy; 2Department of Orthopaedics and Traumatology, University of Rome “Tor Vergata”, Rome, Italy Introduction: Frailty is associated with a functional decline of multiple physiological systems, of which they may be a cause or consequence. The objective of the study was to evaluate the prevalence of thyroid hormone modifications in elderly frail subjects and its relationship with frailty.Study population and methods: An observational study was carried out at the University Hospital “Tor Vergata” in Rome among ambulatory and hospitalized patients. The study population consisted of 112 elderly subjects: 62 were hospitalized following hip fracture and 50 control subjects were outpatients. Participating patients received a multidimensional geriatric evaluation. The Survey of Health, Ageing and Retirement in Europe Frailty Instrument (SHARE-FI was used to assess the degree of frailty. Thyroid stimulating hormone (TSH, free triiodothyronine (FT3, and free thyroxine (FT4 were measured to evaluate thyroid status.Results: FT3, but not FT4, was significantly correlated with Frailty score, both in patients with hip fracture and in patients from the control group. In the entire study population, FT3 under normal limits is effective in discriminating frail/prefrail subjects from nonfrail subjects.Discussion: The reduction in serum concentrations of FT3 is a clear manifestation of stress associated with fractures. Numerous preexisting factors, such as the fracture patients’ nutritional status, sarcopenia, disability and comorbidities, which characterize the condition of frailty and influence its pathogenesis, are strongly correlated with FT3 values, suggesting the existence of latent nonthyroidal illness syndrome (NTIS.Conclusion: We conclude that measuring

  20. LC-MS based Metabolomics

    DEFF Research Database (Denmark)

    Magdenoska, Olivera

    . The analytical tools applied for analysis of intracellular metabolites should be capable to cope with the large number of metabolites to be analyzed and the complex matrix in the samples. Therefore the combination of separation and detection techniques is commonly applied for analysis of intracellular........ In the studies conducted during this Ph.D. the developed method was used to understand how the genetic manipulations in various organisms, influence the levels of their intracellular metabolites. The method development was divided into three steps: i) optimization of the MS detection, ii) establishment...... of the MS detection aimed to determine multiple reaction monitoring (MRM) transitions of the analytes and to increase the sensitivity by testing different ion-source parameters and collision energies. This resulted in optimized detection of more than 50 intracellular metabolites. During the optimization...

  1. Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO, and molecular docking analysis of N-ethyl-N-nitrosourea, a potential anticancer agent

    Science.gov (United States)

    Singh, Priyanka; Islam, S. S.; Ahmad, Hilal; Prabaharan, A.

    2018-02-01

    Nitrosourea plays an important role in the treatment of cancer. N-ethyl-N-nitrosourea, also known as ENU, (chemical formula C3H7N3O2), is a highly potent mutagen. The chemical is an alkylating agent and acts by transferring the ethyl group of ENU to nucleobases (usually thymine) in nucleic acids. The molecular structure of N-ethyl-N-nitrosourea has been elucidated using experimental (FT-IR and FT-Raman) and theoretical (DFT) techniques. APT charges, Mulliken atomic charges, Natural bond orbital, Electrostatic potential, HOMO-LUMO and AIM analysis were performed to identify the reactive sites and charge transfer interactions. Furthermore, to evaluate the anticancer activity of ENU molecular docking studies were carried out against 2JIU protein.

  2. Application of Fourier transform infrared (FT-IR) spectroscopy in determination of microalgal compositions.

    Science.gov (United States)

    Meng, Yingying; Yao, Changhong; Xue, Song; Yang, Haibo

    2014-01-01

    Fourier transform infrared spectroscopy (FT-IR) was applied in algal strain screening and monitoring cell composition dynamics in a marine microalga Isochrysis zhangjiangensis during algal cultivation. The content of lipid, carbohydrate and protein of samples determined by traditional methods had validated the accuracy of FT-IR method. For algal screening, the band absorption ratios of lipid/amide I and carbo/amide I from FT-IR measurements allowed for the selection of Isochrysis sp. and Tetraselmis subcordiformis as the most potential lipid and carbohydrate producers, respectively. The cell composition dynamics of I. zhangjiangensis measured by FT-IR revealed the diversion of carbon allocation from protein to carbohydrate and neutral lipid when nitrogen-replete cells were subjected to nitrogen limitation. The carbo/amide I band absorption ratio had also been demonstrated to depict physiological status under nutrient stress in T. subcordiformis. FT-IR serves as a tool for the simultaneous measurement of lipid, carbohydrate, and protein content in cell. Copyright © 2013 Elsevier Ltd. All rights reserved.

  3. Beer fermentation: monitoring of process parameters by FT-NIR and multivariate data analysis.

    Science.gov (United States)

    Grassi, Silvia; Amigo, José Manuel; Lyndgaard, Christian Bøge; Foschino, Roberto; Casiraghi, Ernestina

    2014-07-15

    This work investigates the capability of Fourier-Transform near infrared (FT-NIR) spectroscopy to monitor and assess process parameters in beer fermentation at different operative conditions. For this purpose, the fermentation of wort with two different yeast strains and at different temperatures was monitored for nine days by FT-NIR. To correlate the collected spectra with °Brix, pH and biomass, different multivariate data methodologies were applied. Principal component analysis (PCA), partial least squares (PLS) and locally weighted regression (LWR) were used to assess the relationship between FT-NIR spectra and the abovementioned process parameters that define the beer fermentation. The accuracy and robustness of the obtained results clearly show the suitability of FT-NIR spectroscopy, combined with multivariate data analysis, to be used as a quality control tool in the beer fermentation process. FT-NIR spectroscopy, when combined with LWR, demonstrates to be a perfectly suitable quantitative method to be implemented in the production of beer. Copyright © 2014 Elsevier Ltd. All rights reserved.

  4. [Study of alkaline lignin from Arundo donax linn based on FT Raman spectroscopy].

    Science.gov (United States)

    You, Ting-ting; Ma, Jian-feng; Guo, Si-qin; Xu, Feng

    2014-08-01

    Arundo donax linn, as a perennial energy crop, has promising application prospect. In the present study, Fourier transform Raman (FT Raman) spectroscopy was applied to determine the structural information of materials, milled wood lignin (MWL), and alkaline lignins (AL, under different treated time) from A. donax stem nondestructively. The results indicated that, extractable compounds in A. donax had negative contribution to the Raman spectra without rising new Raman peaks. FT Raman spectrum of MWL indicated that MWL from A. donax was HGS type lignins. Compared with the spectra of MWL from wood materials, the peak at 1173 cm(-1) was much higher in intensity for the MWL from A. donax stem, which may be assigned to hydroxycinnamic acid by analyzing the standard. With respect to FT Raman spectra of ALs, the relatively highest intensity of 1173 cm(-1) was found in alkaline lignin (AL2), which was treated for 40 min by alkaline. Moreover, the peak of coniferaldehyde/sinapaldehyde (1630 cm(-1)) was lowest in intensity while the band attributed to coniferyl alcohol/sinapyl alcohol (1660 cm(-1)) was almost disappeared in AL2. It could be inferred that AL2 demonstrated a highest content of phenolic acid, which may improve its potential application, such as for antioxidant activity. Furthermore, the results obtained by FT Raman spectra were verified by two dimensional heteronuclear singlequantum coherence nuclear magnetic resonance analyses. Above all, FT Raman spectroscopy provided alternative safe, rapid, accurate, and nondestructive technology for lignin structure determination.

  5. FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

    Science.gov (United States)

    Karabacak, Mehmet; Cinar, Mehmet

    2012-02-01

    In this work, the molecular conformation, vibrational and electronic transition analysis of 2-amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra were recorded in the regions of 400-4000 cm(-1) and 50-4000 cm(-1), respectively. There are four conformers, C1, C2, C3 and C4 for this molecule. The geometrical parameters, energies and wavenumbers have been obtained for all four conformers. The computational results diagnose the most stable conformer of 2A5BrBA as the C1 form. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. The UV spectra of investigated compound were recorded in the region of 200-400 nm for ethanol and water solutions. The electronic properties were evaluated with help of time-dependent DFT (TD-DFT) theoretically and results were compared with experimental observations. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. The observed and the calculated geometric parameters, vibrational wavenumbers and electronic transitions were compared with observed data and found to be in good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

  6. Spontaneous atopic dermatitis-like symptoms in a/a ma ft/ma ft/J flaky tail mice appear early after birth.

    Directory of Open Access Journals (Sweden)

    Magdalini Kypriotou

    Full Text Available Loss-of-function mutations in human profilaggrin gene have been identified as the cause of ichthyosis vulgaris (IV, and as a major predisposition factor for atopic dermatitis (AD. Similarly, flaky tail (a/a ma ft/ma ft/J mice were described as a model for IV, and shown to be predisposed to eczema. The aim of this study was to correlate the flaky tail mouse phenotype with human IV and AD, in order to dissect early molecular events leading to atopic dermatitis in mice and men, suffering from filaggrin deficiency. Thus, 5-days old flaky tail pups were analyzed histologically, expression of cytokines was measured in skin and signaling pathways were investigated by protein analysis. Human biopsies of IV and AD patients were analyzed histologically and by real time PCR assays. Our data show acanthosis and hyperproliferation in flaky tail epidermis, associated with increased IL1β and thymic stromal lymphopoietin (TSLP expression, and Th2-polarization. Consequently, NFκB and Stat pathways were activated, and IL6 mRNA levels were increased. Further, quantitative analysis of late epidermal differentiation markers revealed increased Small proline-rich protein 2A (Sprr2a synthesis. Th2-polarization and Sprr2a increase may result from high TSLP expression, as shown after analysis of 5-days old K14-TSLP tg mouse skin biopsies. Our findings in the flaky tail mouse correlate with data obtained from patient biopsies of AD, but not IV. We propose that proinflammatory cytokines are responsible for acanthosis in flaky tail epidermis, and together with the Th2-derived cytokines lead to morphological changes. Accordingly, the a/a ma ft/ma ft/J mouse model can be used as an appropriate model to study early AD onset associated with profilaggrin deficiency.

  7. Preparation and characterization of silk/silica hybrid biomaterials by sol-gel crosslinking process

    Energy Technology Data Exchange (ETDEWEB)

    Hou Aiqin, E-mail: aiqinhou@dhu.edu.c [National Engineering Research Center for Dyeing and Finishing of Textiles, Donghua University, 3H, 2999 North Renmin Road, Songjiang, Shanghai 201620 (China); Chen Huawei [National Engineering Research Center for Dyeing and Finishing of Textiles, Donghua University, 3H, 2999 North Renmin Road, Songjiang, Shanghai 201620 (China)

    2010-03-15

    The silk/silica hybrid biomaterials are synthesized by sol-gel crosslinking process. The chemical and morphological structures of silk/silica hybrids are investigated with micro-FT-IR spectra, X-ray diffraction, SEM, AFM, and DSC. The results show that the crosslinking reactions among inorganic nano-particles, fibroin and 2,4,6-tri[(2-epihydrin-3-bimethyl-ammonium)propyl]-1,3,5-triazine chloride (Tri-EBAC) take place during sol-gel process. The silk/silica hybrids form new molecular structures containing not only organic fibroin but also inorganic nano-silica particles. The inorganic particles are bounded to the fibroin through covalent bonds. The silk/silica hybrids can form excellent film with very even nanometer particles. The thermal properties of organic/inorganic hybrid are improved.

  8. Preparation and characterization of silk/silica hybrid biomaterials by sol-gel crosslinking process

    International Nuclear Information System (INIS)

    Hou Aiqin; Chen Huawei

    2010-01-01

    The silk/silica hybrid biomaterials are synthesized by sol-gel crosslinking process. The chemical and morphological structures of silk/silica hybrids are investigated with micro-FT-IR spectra, X-ray diffraction, SEM, AFM, and DSC. The results show that the crosslinking reactions among inorganic nano-particles, fibroin and 2,4,6-tri[(2-epihydrin-3-bimethyl-ammonium)propyl]-1,3,5-triazine chloride (Tri-EBAC) take place during sol-gel process. The silk/silica hybrids form new molecular structures containing not only organic fibroin but also inorganic nano-silica particles. The inorganic particles are bounded to the fibroin through covalent bonds. The silk/silica hybrids can form excellent film with very even nanometer particles. The thermal properties of organic/inorganic hybrid are improved.

  9. The use of UV, FT-IR and Raman spectra for the identification of the newest penem analogs: solutions based on mathematic procedure and the density functional theory.

    Science.gov (United States)

    Cielecka-Piontek, J; Lewandowska, K; Barszcz, B; Paczkowska, M

    2013-02-15

    The application of ultraviolet, FT-IR and Raman spectra was proposed for identification studies of the newest penem analogs (doripenem, biapenem and faropenem). An identification of the newest penem analogs based on their separation from related substances was achieved after the application of first derivative of direct spectra in ultraviolet which permitted elimination of overlapping effects. A combination of experimental and theoretical studies was performed for analyzing the structure and vibrational spectra (FT-IR and Raman spectra) of doripenem, biapenem and faropenem. The calculations were conducted using the density functional theory with the B3LYP hybrid functional and 6-31G(d,p) basis set. The confirmation of the applicability of the DFT methodology for interpretation of vibrational IR and Raman spectra of the newest penem analogs contributed to determination of changes of vibrations in the area of the most labile bonds. By employing the theoretical approach it was possible to eliminate necessity of using reference standards which - considering the instability of penem analogs - require that correction coefficients are factored in. Copyright © 2012 Elsevier B.V. All rights reserved.

  10. Petroleomics by electrospray ionization FT-ICR mass spectrometry coupled to partial least squares with variable selection methods: prediction of the total acid number of crude oils.

    Science.gov (United States)

    Terra, Luciana A; Filgueiras, Paulo R; Tose, Lílian V; Romão, Wanderson; de Souza, Douglas D; de Castro, Eustáquio V R; de Oliveira, Mirela S L; Dias, Júlio C M; Poppi, Ronei J

    2014-10-07

    Negative-ion mode electrospray ionization, ESI(-), with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) was coupled to a Partial Least Squares (PLS) regression and variable selection methods to estimate the total acid number (TAN) of Brazilian crude oil samples. Generally, ESI(-)-FT-ICR mass spectra present a power of resolution of ca. 500,000 and a mass accuracy less than 1 ppm, producing a data matrix containing over 5700 variables per sample. These variables correspond to heteroatom-containing species detected as deprotonated molecules, [M - H](-) ions, which are identified primarily as naphthenic acids, phenols and carbazole analog species. The TAN values for all samples ranged from 0.06 to 3.61 mg of KOH g(-1). To facilitate the spectral interpretation, three methods of variable selection were studied: variable importance in the projection (VIP), interval partial least squares (iPLS) and elimination of uninformative variables (UVE). The UVE method seems to be more appropriate for selecting important variables, reducing the dimension of the variables to 183 and producing a root mean square error of prediction of 0.32 mg of KOH g(-1). By reducing the size of the data, it was possible to relate the selected variables with their corresponding molecular formulas, thus identifying the main chemical species responsible for the TAN values.

  11. FT-midIR determination of fatty acid profiles, including trans fatty acids, in bakery products after focused microwave-assisted Soxhlet extraction.

    Science.gov (United States)

    Ruiz-Jiménez, J; Priego-Capote, F; Luque de Castro, M D

    2006-08-01

    A study of the feasibility of Fourier transform medium infrared spectroscopy (FT-midIR) for analytical determination of fatty acid profiles, including trans fatty acids, is presented. The training and validation sets-75% (102 samples) and 25% (36 samples) of the samples once the spectral outliers have been removed-to develop FT-midIR general equations, were built with samples from 140 commercial and home-made bakery products. The concentration of the analytes in the samples used for this study is within the typical range found in these kinds of products. Both sets were independent; thus, the validation set was only used for testing the equations. The criterion used for the selection of the validation set was samples with the highest number of neighbours and the most separation between them (H/=0.90, SEP=1-1.5 SEL and R (2)=0.70-0.89, SEP=2-3 SEL, respectively. The results obtained with the proposed method were compared with those provided by the conventional method based on GC-MS. At 95% significance level, the differences between the values obtained for the different fatty acids were within the experimental error.

  12. Some aspects of reconstruction using a scalar field in f(T) gravity

    Energy Technology Data Exchange (ETDEWEB)

    Chakrabarti, Soumya [Indian Institute of Technology, Centre for Theoretical Studies, Kharagpur (India); Said, Jackson Levi [University of Malta, Institute of Space Sciences and Astronomy, Msida, MSD (Malta); Farrugia, Gabriel [University of Malta, Department of Physics, Msida, MSD (Malta)

    2017-12-15

    General relativity characterizes gravity as a geometric property exhibited on spacetime by massive objects, while teleparallel gravity achieves the same results at the level of equations, by taking a torsional perspective of gravity. Similar to the f(R) theory teleparallel gravity can also be generalized to f(T), with the resulting field equations being inherently distinct from f(R) gravity in that they are second order, while in the former case they turn out to be fourth order. In the present case, a minimally coupled scalar field is investigated in the f(T) gravity context for several forms of the scalar field potential. A number of new f(T) solutions are found for these potentials. Their respective state parameters are also being examined. (orig.)

  13. Determination of Free Fatty Acid by FT-NIR Spectroscopy in Esterification Reaction for Biodiesel Production

    Directory of Open Access Journals (Sweden)

    Djéssica Tatiana Raspe

    2013-01-01

    Full Text Available This work reports the use of FT-NIR spectroscopy coupled with multivariate calibration to determine the percentage of free fatty acids (FFA in samples obtained by the esterification of FFA in vegetable oils. The analytical method used as calibration matrix samples of the reaction medium of esterification of oleic acid in soybean oil in proportions of 0.3 to 40 wt% (by weight of oleic acid obtained under different experimental conditions and utilized the partial least squares (PLS regression. The efficiency of the method was tested to predict the content of FFA in reactions of esterification of oleic acid in soybean oil catalysed by KSF clay and Amberlyst 15 commercial resin, both in a batch mode. Good Correlations were observed between the FT-NIR/PLS method and the reference method (AOCS. The results confirm that FT-NIR spectroscopy, in combination with multivariate calibration, is a promising technique for monitoring esterification reaction for biodiesel production.

  14. A perturbative approach to neutron stars in f(T, T)-gravity

    Energy Technology Data Exchange (ETDEWEB)

    Pace, Mark; Said, Jackson Levi [University of Malta, Department of Physics, Msida (Malta); University of Malta, Institute of Space Sciences and Astronomy, Msida (Malta)

    2017-05-15

    We derive a Tolman-Oppenheimer-Volkoff equation in neutron star systems within the modified f(T, T)-gravity class of models using a perturbative approach. In our approach f(T, T)-gravity is considered to be a static spherically symmetric space-time. In this instance the metric is built from a more fundamental vierbein which can be used to relate inertial and global coordinates. A linear function f = T(r) + T(r) + χh(T, T) + O(χ{sup 2}) is taken as the Lagrangian density for the gravitational action. Finally we impose the polytropic equation of state of neutron star upon the derived equations in order to derive the mass profile and mass-central density relations of the neutron star in f(T, T)-gravity. (orig.)

  15. Analytic rotating black-hole solutions in N-dimensional f(T) gravity

    Energy Technology Data Exchange (ETDEWEB)

    Nashed, G.G.L. [The British University in Egypt, Centre for Theoretical Physics, P.O. Box 43, Cairo (Egypt); Ain Shams University, Faculty of Science, Mathematics Department, Cairo (Egypt); Egyptian Relativity Group (ERG), Cairo (Egypt); El Hanafy, W. [The British University in Egypt, Centre for Theoretical Physics, P.O. Box 43, Cairo (Egypt); Egyptian Relativity Group (ERG), Cairo (Egypt)

    2017-02-15

    A non-diagonal vielbein ansatz is applied to the N-dimension field equations of f(T) gravity. An analytical vacuum solution is derived for the quadratic polynomial f(T)=T+εT{sup 2} and an inverse relation between the coupling constant ε and the cosmological constant Λ. Since the induced metric has off-diagonal components, it cannot be removed by a mere coordinate transformation, the solution has a rotating parameter. The curvature and torsion scalars invariants are calculated to study the singularities and horizons of the solution. In contrast to general relativity, the Cauchy horizon differs from the horizon which shows the effect of the higher order torsion. The general expression of the energy-momentum vector of f(T) gravity is used to calculate the energy of the system. Finally, we have shown that this kind of solution satisfies the first law of thermodynamics in the framework of f(T) gravitational theories. (orig.)

  16. FT-IR spectrum of grape seed oil and quantum models of fatty acids triglycerides

    Science.gov (United States)

    Berezin, K. V.; Antonova, E. M.; Shagautdinova, I. T.; Chernavina, M. L.; Dvoretskiy, K. N.; Grechukhina, O. N.; Vasilyeva, L. M.; Rybakov, A. V.; Likhter, A. M.

    2018-04-01

    FT-IR spectra of grape seed oil and glycerol were registered in the 650-4000 cm-1 range. Molecular models of glycerol and some fatty acids that compose the oil under study - linoleic, oleic, palmitic and stearic acids - as well as their triglycerides were developed within B3LYP/6-31G(d) density functional model. A vibrating FT-IR spectrum of grape seed oil was modeled on the basis of calculated values of vibrating wave numbers and IR intensities of the fatty acids triglycerides and with regard to their percentage. Triglyceride spectral bands that were formed by glycerol linkage vibrations were revealed. It was identified that triglycerol linkage has a small impact on the structure of fatty acids and, consequently, on vibrating wave numbers. The conducted molecular modeling became a basis for theoretical interpretation on 10 experimentally observed absorption bands in FT-IR spectrum of grape seed oil.

  17. Search for hybrid baryons with CLAS12 experimental setup

    Energy Technology Data Exchange (ETDEWEB)

    Lanza, Lucille [Univ. degli Studi di Roma Tor Vergata (Italy); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)

    2017-03-01

    It is crucial to study the meson electroproduction in the kinematic region dominated by the formation of resonances. CLAS12 setup in Hall B at Jefferson Lab is particularly suitable for this task, since it is able to detect scattered electrons at low polar angles thanks to the Forward Tagger (FT) component. The process that we propose to study is ep → e'K+Λ, where the electron beam will be provided by the CEBAF accelerator with energies of 6.6, 8.8, and 11 GeV. This thesis work describes the setup and calibration of the FT calorimeter and the studies related to the search of hybrid baryons through the measurement of the K+ Λ electroproduction cross section.

  18. Hybrid Management in Hospitals

    DEFF Research Database (Denmark)

    Byrkjeflot, Haldor; Jespersen, Peter Kragh

    2010-01-01

    Artiklen indeholder et litteraturbaseret studium af ledelsesformer i sygehuse, hvor sundhedsfaglig ledelse og generel ledelse mikses til hybride ledelsesformer......Artiklen indeholder et litteraturbaseret studium af ledelsesformer i sygehuse, hvor sundhedsfaglig ledelse og generel ledelse mikses til hybride ledelsesformer...

  19. Hydraulic Hybrid Vehicles

    Science.gov (United States)

    EPA and the United Parcel Service (UPS) have developed a hydraulic hybrid delivery vehicle to explore and demonstrate the environmental benefits of the hydraulic hybrid for urban pick-up and delivery fleets.

  20. Molecular analysis of intact preen waxes of Calidris Canutus (Aves: Scolopacidae) by GC/MS and GC/MS/MS

    NARCIS (Netherlands)

    Sinninghe Damsté, J.S.; Dekker, M.H.A.; Piersma, T.

    2000-01-01

    The intact preen wax esters of the red knot Calidris canutus were studied with gas chromatography/mass spectrometry (GC/MS) and GC/MS/MS. In this latter technique, transitions from the molecular ion to fragment ions representing the fatty acid moiety of the wax esters were measured, providing

  1. Selenium speciation analysis of Misgurnus anguillicaudatus selenoprotein by HPLC-ICP-MS and HPLC-ESI-MS/MS

    Science.gov (United States)

    Analytical methods for selenium (Se) speciation were developed using high performance liquid chromatography (HPLC) coupled to either inductively coupled plasma mass spectrometry (ICP-MS) or electrospray ionization tandem mass spectrometry (ESI-MS/MS). Separations of selenomethionine (Se-Met) and sel...

  2. AKTIP/Ft1, a New Shelterin-Interacting Factor Required for Telomere Maintenance.

    KAUST Repository

    Burla, Romina; Carcuro, Mariateresa; Raffa, Grazia D; Galati, Alessandra; Raimondo, Domenico; Rizzo, Angela; La Torre, Mattia; Micheli, Emanuela; Ciapponi, Laura; Cenci, Giovanni; Cundari, Enrico; Musio, Antonio; Biroccio, Annamaria; Cacchione, Stefano; Gatti, Maurizio; Saggio, Isabella

    2015-01-01

    Telomeres are nucleoprotein complexes that protect the ends of linear chromosomes from incomplete replication, degradation and detection as DNA breaks. Mammalian telomeres are protected by shelterin, a multiprotein complex that binds the TTAGGG telomeric repeats and recruits a series of additional factors that are essential for telomere function. Although many shelterin-associated proteins have been so far identified, the inventory of shelterin-interacting factors required for telomere maintenance is still largely incomplete. Here, we characterize AKTIP/Ft1 (human AKTIP and mouse Ft1 are orthologous), a novel mammalian shelterin-bound factor identified on the basis of its homology with the Drosophila telomere protein Pendolino. AKTIP/Ft1 shares homology with the E2 variant ubiquitin-conjugating (UEV) enzymes and has been previously implicated in the control of apoptosis and in vesicle trafficking. RNAi-mediated depletion of AKTIP results in formation of telomere dysfunction foci (TIFs). Consistent with these results, AKTIP interacts with telomeric DNA and binds the shelterin components TRF1 and TRF2 both in vivo and in vitro. Analysis of AKTIP- depleted human primary fibroblasts showed that they are defective in PCNA recruiting and arrest in the S phase due to the activation of the intra S checkpoint. Accordingly, AKTIP physically interacts with PCNA and the RPA70 DNA replication factor. Ft1-depleted p53-/- MEFs did not arrest in the S phase but displayed significant increases in multiple telomeric signals (MTS) and sister telomere associations (STAs), two hallmarks of defective telomere replication. In addition, we found an epistatic relation for MST formation between Ft1 and TRF1, which has been previously shown to be required for replication fork progression through telomeric DNA. Ch-IP experiments further suggested that in AKTIP-depleted cells undergoing the S phase, TRF1 is less tightly bound to telomeric DNA than in controls. Thus, our results collectively

  3. AKTIP/Ft1, a New Shelterin-Interacting Factor Required for Telomere Maintenance.

    KAUST Repository

    Burla, Romina

    2015-06-25

    Telomeres are nucleoprotein complexes that protect the ends of linear chromosomes from incomplete replication, degradation and detection as DNA breaks. Mammalian telomeres are protected by shelterin, a multiprotein complex that binds the TTAGGG telomeric repeats and recruits a series of additional factors that are essential for telomere function. Although many shelterin-associated proteins have been so far identified, the inventory of shelterin-interacting factors required for telomere maintenance is still largely incomplete. Here, we characterize AKTIP/Ft1 (human AKTIP and mouse Ft1 are orthologous), a novel mammalian shelterin-bound factor identified on the basis of its homology with the Drosophila telomere protein Pendolino. AKTIP/Ft1 shares homology with the E2 variant ubiquitin-conjugating (UEV) enzymes and has been previously implicated in the control of apoptosis and in vesicle trafficking. RNAi-mediated depletion of AKTIP results in formation of telomere dysfunction foci (TIFs). Consistent with these results, AKTIP interacts with telomeric DNA and binds the shelterin components TRF1 and TRF2 both in vivo and in vitro. Analysis of AKTIP- depleted human primary fibroblasts showed that they are defective in PCNA recruiting and arrest in the S phase due to the activation of the intra S checkpoint. Accordingly, AKTIP physically interacts with PCNA and the RPA70 DNA replication factor. Ft1-depleted p53-/- MEFs did not arrest in the S phase but displayed significant increases in multiple telomeric signals (MTS) and sister telomere associations (STAs), two hallmarks of defective telomere replication. In addition, we found an epistatic relation for MST formation between Ft1 and TRF1, which has been previously shown to be required for replication fork progression through telomeric DNA. Ch-IP experiments further suggested that in AKTIP-depleted cells undergoing the S phase, TRF1 is less tightly bound to telomeric DNA than in controls. Thus, our results collectively

  4. Mesoscale hybrid calibration artifact

    Science.gov (United States)

    Tran, Hy D.; Claudet, Andre A.; Oliver, Andrew D.

    2010-09-07

    A mesoscale calibration artifact, also called a hybrid artifact, suitable for hybrid dimensional measurement and the method for make the artifact. The hybrid artifact has structural characteristics that make it suitable for dimensional measurement in both vision-based systems and touch-probe-based systems. The hybrid artifact employs the intersection of bulk-micromachined planes to fabricate edges that are sharp to the nanometer level and intersecting planes with crystal-lattice-defined angles.

  5. Rapid-rate nonsustained ventricular tachycardia found on implantable cardioverter-defibrillator interrogation: relationship to outcomes in the SCD-HeFT (Sudden Cardiac Death in Heart Failure Trial).

    Science.gov (United States)

    Chen, Jay; Johnson, George; Hellkamp, Anne S; Anderson, Jill; Mark, Daniel B; Lee, Kerry L; Bardy, Gust H; Poole, Jeanne E

    2013-05-28

    The aim of this study was to examine rapid-rate nonsustained ventricular tachycardia (RR-NSVT) during routine implantable cardioverter-defibrillator (ICD) evaluation in patients with heart failure and its relationship to outcomes. The clinical implications of RR-NSVT identified during routine ICD interrogation are unclear. In this study, the occurrence of RR-NSVT and its association with ICD shocks and mortality in SCD-HeFT (Sudden Cardiac Death in Heart Failure Trial) were examined. The 811 patients who received ICDs in SCD-HeFT constituted the study population. The occurrence of RR-NSVT and its association with ICD shocks and mortality in SCD-HeFT were examined. RR-NSVT was documented on ICD interrogation in 186 of 811 patients (22.9%). The mean duration of RR-NSVT was 26.4 ± 9.1 beats (7.5 ± 2.6 s), with a mean cycle length of 259 ± 32 ms. Polymorphic RR-NSVT accounted for 56% of episodes. Compared with patients without RR-NSVT, those with RR-NSVT were less likely to be taking beta-blockers, statins, or aspirin at enrollment. After adjusting for other known predictors of mortality in SCD-HeFT, RR-NSVT was independently associated with appropriate ICD shocks (hazard ratio: 4.25; 95% confidence interval: 2.94 to 6.14; p interrogation should be considered an important clinical event. RR-NSVT during ICD interrogation is associated with appropriate ICD shocks and all-cause mortality. The clinical evaluation of patients with RR-NSVT should include intensification of medical therapy, particularly beta-blockers, or other appropriate clinical interventions. (Sudden Cardiac Death in Heart Failure Trial [SCD-HeFT]; NCT00000609). Copyright © 2013 American College of Cardiology Foundation. Published by Elsevier Inc. All rights reserved.

  6. Transcript Profile of Flowering Regulatory Genes in VcFT-Overexpressing Blueberry Plants.

    Directory of Open Access Journals (Sweden)

    Aaron E Walworth

    Full Text Available In order to identify genetic components in flowering pathways of highbush blueberry (Vaccinium corymbosum L., a transcriptome reference composed of 254,396 transcripts and 179,853 gene contigs was developed by assembly of 72.7 million reads using Trinity. Using this transcriptome reference and a query of flowering pathway genes of herbaceous plants, we identified potential flowering pathway genes/transcripts of blueberry. Transcriptome analysis of flowering pathway genes was then conducted on leaf tissue samples of transgenic blueberry cv. Aurora ('VcFT-Aurora', which overexpresses a blueberry FLOWERING LOCUS T-like gene (VcFT. Sixty-one blueberry transcripts of 40 genes showed high similarities to 33 known flowering-related genes of herbaceous plants, of which 17 down-regulated and 16 up-regulated genes were identified in 'VcFT-Aurora'. All down-regulated genes encoded transcription factors/enzymes upstream in the signaling pathway containing VcFT. A blueberry CONSTANS-LIKE 5-like (VcCOL5 gene was down-regulated and associated with five other differentially expressed (DE genes in the photoperiod-mediated flowering pathway. Three down-regulated genes, i.e., a MADS-AFFECTING FLOWERING 2-like gene (VcMAF2, a MADS-AFFECTING FLOWERING 5-like gene (VcMAF5, and a VERNALIZATION1-like gene (VcVRN1, may function as integrators in place of FLOWERING LOCUS C (FLC in the vernalization pathway. Because no CONSTAN1-like or FLOWERING LOCUS C-like genes were found in blueberry, VcCOL5 and VcMAF2/VcMAF5 or VRN1 might be the major integrator(s in the photoperiod- and vernalization-mediated flowering pathway, respectively. The major down-stream genes of VcFT, i.e., SUPPRESSOR of Overexpression of Constans 1-like (VcSOC1, LEAFY-like (VcLFY, APETALA1-like (VcAP1, CAULIFLOWER 1-like (VcCAL1, and FRUITFULL-like (VcFUL genes were present and showed high similarity to their orthologues in herbaceous plants. Moreover, overexpression of VcFT promoted expression of all of

  7. Designing means and specifications for model FT-619 kidney function instrument

    International Nuclear Information System (INIS)

    Yu Yongding

    1988-04-01

    In this paper, it is pointed out that the model FT-619 Kidney Function Equipment is a new cost-effective nuclear medicine instrument, which takes the leading position in China. The performance of the model FT-619,especially the lead collimated scintillation detector has reached the same level as the advanced equipment in the world market. It is also described in this article in detail that the design of the lead collimator and the shielding as well as the detection efficiency have achieved the optimum level and that a comparison has been made with foreign products

  8. Aeroderivative Pratt & Whitney FT8-3 gas turbine – an interesting solution for power generation

    Directory of Open Access Journals (Sweden)

    Sorinel-Gicu TALIF

    2011-03-01

    Full Text Available The intermediate load electric power stations become more and more interesting for theelectric power market in Romania. In this context, the Combined Cycle Power Plants came as a veryattractive solution. This paper presents the results of a study regarding the use of the aeroderivativePratt & Whitney FT8-3 gas turbine, available in Romania, for the electric power generation in aCombined Cycle Power Plant. It is also analyzed the Combined Heat in Power generation with FT8-3gas turbine when saturated steam or hot water are required.

  9. Transcript Profile of Flowering Regulatory Genes in VcFT-Overexpressing Blueberry Plants.

    Science.gov (United States)

    Walworth, Aaron E; Chai, Benli; Song, Guo-Qing

    2016-01-01

    In order to identify genetic components in flowering pathways of highbush blueberry (Vaccinium corymbosum L.), a transcriptome reference composed of 254,396 transcripts and 179,853 gene contigs was developed by assembly of 72.7 million reads using Trinity. Using this transcriptome reference and a query of flowering pathway genes of herbaceous plants, we identified potential flowering pathway genes/transcripts of blueberry. Transcriptome analysis of flowering pathway genes was then conducted on leaf tissue samples of transgenic blueberry cv. Aurora ('VcFT-Aurora'), which overexpresses a blueberry FLOWERING LOCUS T-like gene (VcFT). Sixty-one blueberry transcripts of 40 genes showed high similarities to 33 known flowering-related genes of herbaceous plants, of which 17 down-regulated and 16 up-regulated genes were identified in 'VcFT-Aurora'. All down-regulated genes encoded transcription factors/enzymes upstream in the signaling pathway containing VcFT. A blueberry CONSTANS-LIKE 5-like (VcCOL5) gene was down-regulated and associated with five other differentially expressed (DE) genes in the photoperiod-mediated flowering pathway. Three down-regulated genes, i.e., a MADS-AFFECTING FLOWERING 2-like gene (VcMAF2), a MADS-AFFECTING FLOWERING 5-like gene (VcMAF5), and a VERNALIZATION1-like gene (VcVRN1), may function as integrators in place of FLOWERING LOCUS C (FLC) in the vernalization pathway. Because no CONSTAN1-like or FLOWERING LOCUS C-like genes were found in blueberry, VcCOL5 and VcMAF2/VcMAF5 or VRN1 might be the major integrator(s) in the photoperiod- and vernalization-mediated flowering pathway, respectively. The major down-stream genes of VcFT, i.e., SUPPRESSOR of Overexpression of Constans 1-like (VcSOC1), LEAFY-like (VcLFY), APETALA1-like (VcAP1), CAULIFLOWER 1-like (VcCAL1), and FRUITFULL-like (VcFUL) genes were present and showed high similarity to their orthologues in herbaceous plants. Moreover, overexpression of VcFT promoted expression of all of these

  10. M4FT-15LL0806062-LLNL Thermodynamic and Sorption Data FY15 Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    Zavarin, M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Wolery, T. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-08-31

    This progress report (Milestone Number M4FT-15LL0806062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within Work Package Number FT-15LL080606. The focus of this research is the thermodynamic modeling of Engineered Barrier System (EBS) materials and properties and development of thermodynamic databases and models to evaluate the stability of EBS materials and their interactions with fluids at various physicochemical conditions relevant to subsurface repository environments. The development and implementation of equilibrium thermodynamic models are intended to describe chemical and physical processes such as solubility, sorption, and diffusion.

  11. M4FT-16LL080302052-Update to Thermodynamic Database Development and Sorption Database Integration

    Energy Technology Data Exchange (ETDEWEB)

    Zavarin, Mavrik [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Glenn T. Seaborg Inst.. Physical and Life Sciences; Wolery, T. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Akima Infrastructure Services, LLC; Atkins-Duffin, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Global Security

    2016-08-16

    This progress report (Level 4 Milestone Number M4FT-16LL080302052) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite Disposal R&D Work Package Number FT-16LL08030205. The focus of this research is the thermodynamic modeling of Engineered Barrier System (EBS) materials and properties and development of thermodynamic databases and models to evaluate the stability of EBS materials and their interactions with fluids at various physico-chemical conditions relevant to subsurface repository environments. The development and implementation of equilibrium thermodynamic models are intended to describe chemical and physical processes such as solubility, sorption, and diffusion.

  12. MS-SQL data base programming

    Energy Technology Data Exchange (ETDEWEB)

    Noh, Chang Bae; Kim, Nam Jung; Lee, Hyeong Gyo

    2002-07-15

    This is about MS-SQL data base programming which is divided into thirteen chapters. The contents of this book are to understand MS-SQL 2000 DBMS with its composition, new function and history of MS-SQL, to learn conception of data base, install, run and closing of MS-SQL 2000 DBMS, to deal with the basic of MS-SQL DBMS, to handle the intermediate level of MS-SQL DBMS, to deal with MS-SQL DBMS in advanced level, to practice query like changing data base and checking of data lists, function on its use and data diff, get date, date add, char, upper and system function, set-up of MS-SQL ODBC, constructing of web server of windows 2000, web programming using visual studio.net.making board and making reference room.

  13. MS-SQL data base programming

    International Nuclear Information System (INIS)

    Noh, Chang Bae; Kim, Nam Jung; Lee, Hyeong Gyo

    2002-07-01

    This is about MS-SQL data base programming which is divided into thirteen chapters. The contents of this book are to understand MS-SQL 2000 DBMS with its composition, new function and history of MS-SQL, to learn conception of data base, install, run and closing of MS-SQL 2000 DBMS, to deal with the basic of MS-SQL DBMS, to handle the intermediate level of MS-SQL DBMS, to deal with MS-SQL DBMS in advanced level, to practice query like changing data base and checking of data lists, function on its use and data diff, get date, date add, char, upper and system function, set-up of MS-SQL ODBC, constructing of web server of windows 2000, web programming using visual studio.net.making board and making reference room.

  14. Hybrid quantum information processing

    Energy Technology Data Exchange (ETDEWEB)

    Furusawa, Akira [Department of Applied Physics, School of Engineering, The University of Tokyo (Japan)

    2014-12-04

    I will briefly explain the definition and advantage of hybrid quantum information processing, which is hybridization of qubit and continuous-variable technologies. The final goal would be realization of universal gate sets both for qubit and continuous-variable quantum information processing with the hybrid technologies. For that purpose, qubit teleportation with a continuousvariable teleporter is one of the most important ingredients.

  15. Ultra-clean Fischer-Tropsch (F-T) Fuels Production and Demonstration Project

    Energy Technology Data Exchange (ETDEWEB)

    Stephen P. Bergin

    2006-06-30

    The objective of the DOE-NETL Fischer-Tropsch (F-T) Production and Demonstration Program was to produce and evaluate F-T fuel derived from domestic natural gas. The project had two primary phases: (1) fuel production of ultra-clean diesel transportation fuels from domestic fossil resources; and (2) demonstration and performance testing of these fuels in engines. The project also included a well-to-wheels economic analysis and a feasibility study of small-footprint F-T plants (SFPs) for remote locations such as rural Alaska. During the fuel production phase, ICRC partnered and cost-shared with Syntroleum Corporation to complete the mechanical design, construction, and operation of a modular SFP that converts natural gas, via F-T and hydro-processing reactions, into hydrogensaturated diesel fuel. Construction of the Tulsa, Oklahoma plant started in August 2002 and culminated in the production of over 100,000 gallons of F-T diesel fuel (S-2) through 2004, specifically for this project. That fuel formed the basis of extensive demonstrations and evaluations that followed. The ultra-clean F-T fuels produced had virtually no sulfur (less than 1 ppm) and were of the highest quality in terms of ignition quality, saturation content, backend volatility, etc. Lubricity concerns were investigated to verify that commercially available lubricity additive treatment would be adequate to protect fuel injection system components. In the fuel demonstration and testing phase, two separate bus fleets were utilized. The Washington DC Metropolitan Area Transit Authority (WMATA) and Denali National Park bus fleets were used because they represented nearly opposite ends of several spectra, including: climate, topography, engine load factor, mean distance between stops, and composition of normally used conventional diesel fuel. Fuel evaluations in addition to bus fleet demonstrations included: bus fleet emission measurements; F-T fuel cold weather performance; controlled engine dynamometer

  16. Physical Exercise and MS Recommendations

    DEFF Research Database (Denmark)

    Dalgas, U; Ingemann-Hansen, T; Stenager, E

    2009-01-01

    in a number of physiological functions, which ultimately can lead to functional improvements that have a positive effect on a patients daily life. The purpose of this review is, based on the existing research, to provide clinicians with some easily administrable recommendations for the application of exercise......The use of physical exercise programmes in the rehabilitation of patients with multiple sclerosis (MS) has been a controversial issue for many years. During the last decade, however, evidence from a number of studies has suggested that exercise is a safe and efficient way to induce improvements...

  17. Hybrid imaging labels

    NARCIS (Netherlands)

    Buckle, Tessa; Wal, Der Steffen Van; Malderen, Van Stijn J.M.; Müller, Larissa; Kuil, Joeri; Unen, Vincent Van; Peters, Ruud J.B.; Bemmel, van Greet; McDonnell, Liam A.; Velders, Aldrik H.; Koning, Frits; Vanhaeke, Frank; Leeuwen, Van Fijs W.B.

    2017-01-01

    Development of theranostic concepts that include inductively coupled plasma mass spectrometry (ICP-MS) and laser ablation ICP-MS (LA-ICP-MS) imaging can be hindered by the lack of a direct comparison to more standardly used methods for in vitro and in vivo evaluation; e.g. fluorescence or nuclear

  18. Detection and identification of 700 drugs by multi-target screening with a 3200 Q TRAP LC-MS/MS system and library searching.

    Science.gov (United States)

    Dresen, S; Ferreirós, N; Gnann, H; Zimmermann, R; Weinmann, W

    2010-04-01

    The multi-target screening method described in this work allows the simultaneous detection and identification of 700 drugs and metabolites in biological fluids using a hybrid triple-quadrupole linear ion trap mass spectrometer in a single analytical run. After standardization of the method, the retention times of 700 compounds were determined and transitions for each compound were selected by a "scheduled" survey MRM scan, followed by an information-dependent acquisition using the sensitive enhanced product ion scan of a Q TRAP hybrid instrument. The identification of the compounds in the samples analyzed was accomplished by searching the tandem mass spectrometry (MS/MS) spectra against the library we developed, which contains electrospray ionization-MS/MS spectra of over 1,250 compounds. The multi-target screening method together with the library was included in a software program for routine screening and quantitation to achieve automated acquisition and library searching. With the help of this software application, the time for evaluation and interpretation of the results could be drastically reduced. This new multi-target screening method has been successfully applied for the analysis of postmortem and traffic offense samples as well as proficiency testing, and complements screening with immunoassays, gas chromatography-mass spectrometry, and liquid chromatography-diode-array detection. Other possible applications are analysis in clinical toxicology (for intoxication cases), in psychiatry (antidepressants and other psychoactive drugs), and in forensic toxicology (drugs and driving, workplace drug testing, oral fluid analysis, drug-facilitated sexual assault).

  19. Urinary amino acid analysis: a comparison of iTRAQ-LC-MS/MS, GC-MS, and amino acid analyzer.

    Science.gov (United States)

    Kaspar, Hannelore; Dettmer, Katja; Chan, Queenie; Daniels, Scott; Nimkar, Subodh; Daviglus, Martha L; Stamler, Jeremiah; Elliott, Paul; Oefner, Peter J

    2009-07-01

    Urinary amino acid analysis is typically done by cation-exchange chromatography followed by post-column derivatization with ninhydrin and UV detection. This method lacks throughput and specificity. Two recently introduced stable isotope ratio mass spectrometric methods promise to overcome those shortcomings. Using two blinded sets of urine replicates and a certified amino acid standard, we compared the precision and accuracy of gas chromatography/mass spectrometry (GC-MS) and liquid chromatography-tandem mass spectrometry (LC-MS/MS) of propyl chloroformate and iTRAQ derivatized amino acids, respectively, to conventional amino acid analysis. The GC-MS method builds on the direct derivatization of amino acids in diluted urine with propyl chloroformate, GC separation and mass spectrometric quantification of derivatives using stable isotope labeled standards. The LC-MS/MS method requires prior urinary protein precipitation followed by labeling of urinary and standard amino acids with iTRAQ tags containing different cleavable reporter ions distinguishable by MS/MS fragmentation. Means and standard deviations of percent technical error (%TE) computed for 20 amino acids determined by amino acid analyzer, GC-MS, and iTRAQ-LC-MS/MS analyses of 33 duplicate and triplicate urine specimens were 7.27+/-5.22, 21.18+/-10.94, and 18.34+/-14.67, respectively. Corresponding values for 13 amino acids determined in a second batch of 144 urine specimens measured in duplicate or triplicate were 8.39+/-5.35, 6.23+/-3.84, and 35.37+/-29.42. Both GC-MS and iTRAQ-LC-MS/MS are suited for high-throughput amino acid analysis, with the former offering at present higher reproducibility and completely automated sample pretreatment, while the latter covers more amino acids and related amines.

  20. Urinary Amino Acid Analysis: A Comparison of iTRAQ®-LC-MS/MS, GC-MS, and Amino Acid Analyzer

    Science.gov (United States)

    Kaspar, Hannelore; Dettmer, Katja; Chan, Queenie; Daniels, Scott; Nimkar, Subodh; Daviglus, Martha L.; Stamler, Jeremiah; Elliott, Paul; Oefner, Peter J.

    2009-01-01

    Urinary amino acid analysis is typically done by cation-exchange chromatography followed by post-column derivatization with ninhydrin and UV detection. This method lacks throughput and specificity. Two recently introduced stable isotope ratio mass spectrometric methods promise to overcome those shortcomings. Using two blinded sets of urine replicates and a certified amino acid standard, we compared the precision and accuracy of gas chromatography/mass spectrometry (GC-MS) and liquid chromatography-tandem mass spectrometry (LC-MS/MS) of propyl chloroformate and iTRAQ® derivatized amino acids, respectively, to conventional amino acid analysis. The GC-MS method builds on the direct derivatization of amino acids in diluted urine with propyl chloroformate, GC separation and mass spectrometric quantification of derivatives using stable isotope labeled standards. The LC-MS/MS method requires prior urinary protein precipitation followed by labeling of urinary and standard amino acids with iTRAQ® tags containing different cleavable reporter ions distinguishable by MS/MS fragmentation. Means and standard deviations of percent technical error (%TE) computed for 20 amino acids determined by amino acid analyzer, GC-MS, and iTRAQ®-LC-MS/MS analyses of 33 duplicate and triplicate urine specimens were 7.27±5.22, 21.18±10.94, and 18.34±14.67, respectively. Corresponding values for 13 amino acids determined in a second batch of 144 urine specimens measured in duplicate or triplicate were 8.39±5.35, 6.23±3.84, and 35.37±29.42. Both GC-MS and iTRAQ®-LC-MS/MS are suited for high-throughput amino acid analysis, with the former offering at present higher reproducibility and completely automated sample pretreatment, while the latter covers more amino acids and related amines. PMID:19481989

  1. The hidden flat like universe. Starobinsky-like inflation induced by f(T) gravity

    Energy Technology Data Exchange (ETDEWEB)

    El Hanafy, W. [The British University in Egypt, Centre for Theoretical Physics, P.O. Box 43, El Sherouk (Egypt); Egyptian Relativity Group, Giza (Egypt); Nashed, G.G.L. [The British University in Egypt, Centre for Theoretical Physics, P.O. Box 43, El Sherouk (Egypt); Ain Shams University, Mathematics Department, Faculty of Science, Cairo (Egypt); Egyptian Relativity Group, Giza (Egypt)

    2015-06-15

    We study a single-fluid component in a flat like universe (FLU) governed by f(T) gravity theories, where T is the teleparallel torsion scalar. The FLU model, regardless of the value of the spatial curvature k, identifies a special class of f(T) gravity theories. Remarkably, FLU f(T) gravity does not reduce to teleparallel gravity theory. In large Hubble spacetime the theory is consistent with the inflationary universe scenario and respects the conservation principle. The equation of state evolves similarly in all models k = 0,±1. We study the case when the torsion tensor consists of a scalar field, which enables to derive a quintessence potential from the obtained f(T) gravity theory. The potential produces Starobinsky-like model naturally without using a conformal transformation, with higher orders continuously interpolate between Starobinsky and quadratic inflation models. The slow-roll analysis shows double solutions, so that for a single value of the scalar tilt (spectral index) n{sub s} the theory can predict double tensor-to-scalar ratios r of E-mode and B-mode polarizations. (orig.)

  2. The hidden flat like universe. Starobinsky-like inflation induced by f(T) gravity

    International Nuclear Information System (INIS)

    El Hanafy, W.; Nashed, G.G.L.

    2015-01-01

    We study a single-fluid component in a flat like universe (FLU) governed by f(T) gravity theories, where T is the teleparallel torsion scalar. The FLU model, regardless of the value of the spatial curvature k, identifies a special class of f(T) gravity theories. Remarkably, FLU f(T) gravity does not reduce to teleparallel gravity theory. In large Hubble spacetime the theory is consistent with the inflationary universe scenario and respects the conservation principle. The equation of state evolves similarly in all models k = 0,±1. We study the case when the torsion tensor consists of a scalar field, which enables to derive a quintessence potential from the obtained f(T) gravity theory. The potential produces Starobinsky-like model naturally without using a conformal transformation, with higher orders continuously interpolate between Starobinsky and quadratic inflation models. The slow-roll analysis shows double solutions, so that for a single value of the scalar tilt (spectral index) n s the theory can predict double tensor-to-scalar ratios r of E-mode and B-mode polarizations. (orig.)

  3. Assessment of Azithromycin in Pharmaceutical Formulation by Fourier-transform Infrared (FT-IR Transmission Spectroscopy

    Directory of Open Access Journals (Sweden)

    Muhammad Ali Mallah

    2011-12-01

    Full Text Available A simple, rapid and economical method for azithromycin quantification in solid tablet and capsule formulations has been developed by applying Fourier-transform Infrared (FT-IR transmission spectroscopy for regular quality monitoring. The newly developed method avoids the sample preparation, except grinding for pellet formation and does not involve consumption of any solvent as it absolutely eliminates the need of extraction. KBr pellets were employed for the appraisal of azithromycin while acquiring spectra of standards as well as samples on FT-IR. By selecting the FT-IR carbonyl band (C=O in the region 1,744–1,709 cm−1 the calibration model was developed based on simple Beer’s law. The excellent regression coefficient (R2 0.999 was accomplished for calibration set having standard error of calibration equal to 0.01 mg. The current work exposes that transmission FT-IR spectroscopy can definitely be applied to determine the exact amount of azithromycin to control the processing and quality of solid formulations with reduced cost and short analysis time.

  4. Non-trivial frames for f(T) theories of gravity and beyond

    International Nuclear Information System (INIS)

    Ferraro, Rafael; Fiorini, Franco

    2011-01-01

    Some conceptual issues concerning f(T) theories - a family of modified gravity theories based on absolute parallelism - are analyzed. Due to the lack of local Lorentz invariance, the autoparallel frames satisfying the field equations are evasive to an a priori physical understanding. We exemplify this point by working out the vierbein (tetrad) fields for closed and open Friedmann-Robertson-Walker cosmologies.

  5. The Fast Intelligent Tracking (F!T) tube: A CRT without a shadow mask

    NARCIS (Netherlands)

    Bergman, A.H.; Brink, van den H.B.; Budzelaar, F.P.M.; Engelaar, P.J.; Holtslag, A.H.M.; IJzerman, W.L.; Krijn, M.P.C.M.; Lieshout, van P.J.G.; Notari, A.; Willemsen, O.H.

    2003-01-01

    The F!T tube is a new type of CRT without a shadow mask. The primary function of the mask, color selection, is taken over by an electronic control system that guides the electron beams over the correct phosphor lines. The position of the beams is detected by means of dedicated structures on the

  6. Attenuated total reflectance-FT-IR spectroscopy for gunshot residue analysis: potential for ammunition determination.

    Science.gov (United States)

    Bueno, Justin; Sikirzhytski, Vitali; Lednev, Igor K

    2013-08-06

    The ability to link a suspect to a particular shooting incident is a principal task for many forensic investigators. Here, we attempt to achieve this goal by analysis of gunshot residue (GSR) through the use of attenuated total reflectance (ATR) Fourier transform infrared spectroscopy (FT-IR) combined with statistical analysis. The firearm discharge process is analogous to a complex chemical process. Therefore, the products of this process (GSR) will vary based upon numerous factors, including the specific combination of the firearm and ammunition which was discharged. Differentiation of FT-IR data, collected from GSR particles originating from three different firearm-ammunition combinations (0.38 in., 0.40 in., and 9 mm calibers), was achieved using projection to latent structures discriminant analysis (PLS-DA). The technique was cross (leave-one-out), both internally and externally, validated. External validation was achieved via assignment (caliber identification) of unknown FT-IR spectra from unknown GSR particles. The results demonstrate great potential for ATR-FT-IR spectroscopic analysis of GSR for forensic purposes.

  7. Non-trivial frames for f(T) theories of gravity and beyond

    Energy Technology Data Exchange (ETDEWEB)

    Ferraro, Rafael, E-mail: ferraro@iafe.uba.ar [Instituto de Astronomia y Fisica del Espacio, Casilla de Correo 67, Sucursal 28, 1428 Buenos Aires (Argentina); Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires (Argentina); Fiorini, Franco, E-mail: franco@iafe.uba.ar [Instituto de Astronomia y Fisica del Espacio, Casilla de Correo 67, Sucursal 28, 1428 Buenos Aires (Argentina)

    2011-08-03

    Some conceptual issues concerning f(T) theories - a family of modified gravity theories based on absolute parallelism - are analyzed. Due to the lack of local Lorentz invariance, the autoparallel frames satisfying the field equations are evasive to an a priori physical understanding. We exemplify this point by working out the vierbein (tetrad) fields for closed and open Friedmann-Robertson-Walker cosmologies.

  8. Synthetic Fischer-Tropsch (FT) JP-5/JP-8 Aviation Turbine Fuel Elastomer Compatibility

    National Research Council Canada - National Science Library

    Muzzell, Pat; Stavinoha, Leo; Chapin, Rebecca

    2005-01-01

    ... to seal performance may arise, possibly leading to fuel leakage. The key objective of this study was to compare and contrast the material compatibility of nitrile coupons and O-rings with selected petroleum-derived fuels, Fisher-Tropsch (FT...

  9. The application of FT-IR spectrum method in photocuring process for polyester acrylate

    International Nuclear Information System (INIS)

    Cao Jin; Lu Xianliang; Zhang Zhenli

    1995-01-01

    This paper describes that the UV curing process of polyester acrylate can be monitored by measuring the degree of double bonds conversion with FT-IR spectroscopy. The various factors effect the UV curing rate. The relation between the curing rate and the concentration of photoinitiator, crosslinking agent, UV light intensity was discussed. (author)

  10. Agrobacterium-mediated transient MaFT expression in mulberry (Morus alba L.) leaves.

    Science.gov (United States)

    Wu, Su-Li; Yang, Xiao-Bing; Liu, Li-Qun; Jiang, Tao; Wu, Hai; Su, Chao; Qian, Yong-Hua; Jiao, Feng

    2015-01-01

    To optimize Agrobacterium-mediated transient transformation assay in mulberry (Morus alba L.), various infiltration methods, Agrobacterium tumefaciens (A. tumefaciens) strains, and bacterial concentrations were tested in mulberry seedlings. Compared with LBA4404, GV3101 harboring pBE2133 plasmids presented stronger GUS signals at 3 days post infiltration using syringe. Recombinant plasmids pBE2133:GFP and pBE2133:GFP:MaFT were successfully constructed. Transient expression of MaFT:GFP protein was found in leaves, petiole (cross section), and shoot apical meristem (SAM) of mulberry according to the GFP signal. Moreover, MaFT:GFP mRNA was also detected in leaves and SAM via RT-PCR and qRT-PCR. An efficient transient transformation system could be achieved in mulberry seedlings by syringe using A. tumefaciens GV3101 at the OD600 of 0.5. The movement of MaFT expression from leaves to SAM might trigger the precocious flowering of mulberry.

  11. Utility Assessment Report for SPIDERS Phase 2: Ft. Carson (Rev 1.0)

    Energy Technology Data Exchange (ETDEWEB)

    Barr, Jonathan L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Tuffner, Francis K. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Hadley, Mark D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Schneider, Kevin P. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2014-01-01

    This document contains the Utility Assessment Report (UAR) for the Phase 2 operational Demonstration (OD) of the Smart Power Infrastructure Demonstration for Energy Reliability and Security (SPIDERS) Joint Capability Technology Demonstration (JCTD). The UAR for Phase 2 shows that the SPIDERS system was able to meet the requirements of the Implementation Directive at Ft. Carson.

  12. Advanced sampling techniques for hand-held FT-IR instrumentation

    Science.gov (United States)

    Arnó, Josep; Frunzi, Michael; Weber, Chris; Levy, Dustin

    2013-05-01

    FT-IR spectroscopy is the technology of choice to identify solid and liquid phase unknown samples. The challenging ConOps in emergency response and military field applications require a significant redesign of the stationary FT-IR bench-top instruments typically used in laboratories. Specifically, field portable units require high levels of resistance against mechanical shock and chemical attack, ease of use in restrictive gear, extreme reliability, quick and easy interpretation of results, and reduced size. In the last 20 years, FT-IR instruments have been re-engineered to fit in small suitcases for field portable use and recently further miniaturized for handheld operation. This article introduces the HazMatID™ Elite, a FT-IR instrument designed to balance the portability advantages of a handheld device with the performance challenges associated with miniaturization. In this paper, special focus will be given to the HazMatID Elite's sampling interfaces optimized to collect and interrogate different types of samples: accumulated material using the on-board ATR press, dispersed powders using the ClearSampler™ tool, and the touch-to-sample sensor for direct liquid sampling. The application of the novel sample swipe accessory (ClearSampler) to collect material from surfaces will be discussed in some detail. The accessory was tested and evaluated for the detection of explosive residues before and after detonation. Experimental results derived from these investigations will be described in an effort to outline the advantages of this technology over existing sampling methods.

  13. 1064nm FT-Raman spectroscopy for investigations of plant cell walls and other biomass materials

    Science.gov (United States)

    Umesh P. Agarwal

    2014-01-01

    Raman spectroscopy with its various special techniques and methods has been applied to study plant biomass for about 30 years. Such investigations have been performed at both macro- and micro-levels. However, with the availability of the Near Infrared (NIR) (1064 nm) Fourier Transform (FT)-Raman instruments where, in most materials, successful fluorescence suppression...

  14. Antioxidant activity and FT-IR analysis of Datura innoxia and Datura ...

    African Journals Online (AJOL)

    Materials and Methods: Determination of total phenolic content and total flavonoid content and antioxidant activity in terms of total antioxidant assay, ABTS assay, DPPH assay and in-vitro lipid peroxidation inhibiting activity were determined along with the FT-IR (Fourier transform infrared spectroscopy) analysis of the ...

  15. Hybrid silica luminescent materials based on lanthanide-containing lyotropic liquid crystal with polarized emission

    Energy Technology Data Exchange (ETDEWEB)

    Selivanova, N.M., E-mail: natsel@mail.ru [Kazan National Research Technological University, 68 Karl Marx Str., Kazan 420015 (Russian Federation); Vandyukov, A.E.; Gubaidullin, A.T. [A.E. Arbuzov Institute of Organic and Physical Chemistry of the Kazan Scientific Center of the Russian Academy of Sciences, 8 Acad. Arbuzov Str., Kazan 420088 (Russian Federation); Galyametdinov, Y.G. [Kazan National Research Technological University, 68 Karl Marx Str., Kazan 420015 (Russian Federation)

    2014-11-14

    This paper represents the template method for synthesis of hybrid silica films based on Ln-containing lyotropic liquid crystal and characterized by efficient luminescence. Luminescence films were prepared in situ by the sol–gel processes. Lyotropic liquid crystal (LLC) mesophases C{sub 12}H{sub 25}O(CH{sub 2}CH{sub 2}O){sub 10}H/Ln(NO{sub 3}){sub 3}·6H{sub 2}O/H{sub 2}O containing Ln (III) ions (Dy, Tb, Eu) were used as template. Polarized optical microscopy, X-ray powder diffraction, and FT-IR-spectroscopy were used for characterization of liquid crystal mesophases and hybrid films. The morphology of composite films was studied by the atomic force microscopy method (AFM). The optical properties of the resulting materials were evaluated. It was found that hybrid silica films demonstrate significant increase of their lifetime in comparison with an LLC system. New effects of linearly polarized emission revealed for Ln-containing hybrid silica films. Polarization in lanthanide-containing hybrid composites indicates that silica precursor causes orientation of emitting ions. - Highlights: • We suggest a new simple approach for creating luminescence hybrid silica films. • Ln-containing hybrid silica films demonstrate yellow, green and red emissions. • Tb(III)-containing hybrid film have a high lifetime. • We report effects of linearly polarized emission in hybrid film.

  16. Transcript Profile of Flowering Regulatory Genes in VcFT-Overexpressing Blueberry Plants

    Science.gov (United States)

    Walworth, Aaron E.; Chai, Benli; Song, Guo-qing

    2016-01-01

    In order to identify genetic components in flowering pathways of highbush blueberry (Vaccinium corymbosum L.), a transcriptome reference composed of 254,396 transcripts and 179,853 gene contigs was developed by assembly of 72.7 million reads using Trinity. Using this transcriptome reference and a query of flowering pathway genes of herbaceous plants, we identified potential flowering pathway genes/transcripts of blueberry. Transcriptome analysis of flowering pathway genes was then conducted on leaf tissue samples of transgenic blueberry cv. Aurora (‘VcFT-Aurora’), which overexpresses a blueberry FLOWERING LOCUS T-like gene (VcFT). Sixty-one blueberry transcripts of 40 genes showed high similarities to 33 known flowering-related genes of herbaceous plants, of which 17 down-regulated and 16 up-regulated genes were identified in ‘VcFT-Aurora’. All down-regulated genes encoded transcription factors/enzymes upstream in the signaling pathway containing VcFT. A blueberry CONSTANS-LIKE 5-like (VcCOL5) gene was down-regulated and associated with five other differentially expressed (DE) genes in the photoperiod-mediated flowering pathway. Three down-regulated genes, i.e., a MADS-AFFECTING FLOWERING 2-like gene (VcMAF2), a MADS-AFFECTING FLOWERING 5-like gene (VcMAF5), and a VERNALIZATION1-like gene (VcVRN1), may function as integrators in place of FLOWERING LOCUS C (FLC) in the vernalization pathway. Because no CONSTAN1-like or FLOWERING LOCUS C-like genes were found in blueberry, VcCOL5 and VcMAF2/VcMAF5 or VRN1 might be the major integrator(s) in the photoperiod- and vernalization-mediated flowering pathway, respectively. The major down-stream genes of VcFT, i.e., SUPPRESSOR of Overexpression of Constans 1-like (VcSOC1), LEAFY-like (VcLFY), APETALA1-like (VcAP1), CAULIFLOWER 1-like (VcCAL1), and FRUITFULL-like (VcFUL) genes were present and showed high similarity to their orthologues in herbaceous plants. Moreover, overexpression of VcFT promoted expression of all

  17. Synthesis and characterization of a new porphyrin-polyoxometalate hybrid material and investigation of its catalytic activity.

    Science.gov (United States)

    Araghi, Mehdi; Mirkhani, Valiollah; Moghadam, Majid; Tangestaninejad, Shahram; Mohammdpoor-Baltork, Iraj

    2012-03-14

    In the present work, the preparation of a new organic-inorganic hybrid material in which tetrakis(p-aminophenylporphyrin) is covalently linked to a Lindqvist structure of polyoxometalate, is reported. This new porphyrin-polyoxometalate hybrid material was characterized by (1)H NMR, FT-IR and UV-Vis spectroscopic methods and cyclic voltammetry. These spectro- and electrochemical studies provided spectral data of the synthesis of this compound. Cyclic voltammetry showed the influence of the porphyrin on the redox process of the polyoxometalate. The catalytic activity of this hybrid material was investigated in the alkene epoxidation with NaIO(4).

  18. Marine Fish Hybridization

    KAUST Repository

    He, Song

    2017-04-01

    Natural hybridization is reproduction (without artificial influence) between two or more species/populations which are distinguishable from each other by heritable characters. Natural hybridizations among marine fishes were highly underappreciated due to limited research effort; it seems that this phenomenon occurs more often than is commonly recognized. As hybridization plays an important role in biodiversity processes in the marine environment, detecting hybridization events and investigating hybridization is important to understand and protect biodiversity. The first chapter sets the framework for this disseration study. The Cohesion Species Concept was selected as the working definition of a species for this study as it can handle marine fish hybridization events. The concept does not require restrictive species boundaries. A general history and background of natural hybridization in marine fishes is reviewed during in chapter as well. Four marine fish hybridization cases were examed and documented in Chapters 2 to 5. In each case study, at least one diagnostic nuclear marker, screened from among ~14 candidate markers, was found to discriminate the putative hybridizing parent species. To further investigate genetic evidence to support the hybrid status for each hybrid offspring in each case, haploweb analysis on diagnostic markers (nuclear and/or mitochondrial) and the DAPC/PCA analysis on microsatellite data were used. By combining the genetic evidences, morphological traits, and ecological observations together, the potential reasons that triggered each hybridization events and the potential genetic/ecology effects could be discussed. In the last chapter, sequences from 82 pairs of hybridizing parents species (for which COI barcoding sequences were available either on GenBank or in our lab) were collected. By comparing the COI fragment p-distance between each hybridizing parent species, some general questions about marine fish hybridization were discussed: Is

  19. Lower hybrid current drive in the presence of electric field

    Directory of Open Access Journals (Sweden)

    Saveliev Alexander

    2017-01-01

    Full Text Available A new one-dimensional approach to the lower hybrid current drive (LHCD modelling in the presence of an inductive electric field is suggested in this paper. The approach is based on using time-dependent solutions of a well-known Fokker-Planck equation for the distribution function of fast electrons calculated concurrently with solving plasma transport equation in the Automated System for TRansport Analysis (ASTRA [1]. A good agreement between experimental and modelling results is demonstrated for an FT-2 [2] plasma shot. Also new formulae for the steady-state solution of this kinetic equation are found.

  20. Lower hybrid current drive in the presence of electric field

    Science.gov (United States)

    Saveliev, Alexander; Zakharov, Vladimir

    2017-10-01

    A new one-dimensional approach to the lower hybrid current drive (LHCD) modelling in the presence of an inductive electric field is suggested in this paper. The approach is based on using time-dependent solutions of a well-known Fokker-Planck equation for the distribution function of fast electrons calculated concurrently with solving plasma transport equation in the Automated System for TRansport Analysis (ASTRA) [1]. A good agreement between experimental and modelling results is demonstrated for an FT-2 [2] plasma shot. Also new formulae for the steady-state solution of this kinetic equation are found.

  1. Putative sugarcane FT/TFL1 genes delay flowering time and alter reproductive architecture in Arabidopsis

    Directory of Open Access Journals (Sweden)

    Carla P. Coelho

    2014-05-01

    Full Text Available Agriculturally important grasses such as rice, maize and sugarcane are evolutionarily distant from Arabidopsis, yet some components of the floral induction process are highly conserved. Flowering in sugarcane is an important factor that negatively affects cane yield and reduces sugar/ethanol production from this important perennial bioenergy crop. Comparative studies have facilitated the identification and characterization of putative orthologs of key flowering time genes in sugarcane, a complex polyploid plant whose genome has yet to be sequenced completely. Using this approach we identified phosphatidylethanolamine-binding protein (PEBP gene family members in sugarcane that are similar to the archetypical FT and TFL1 genes of Arabidopsis that play an essential role in controlling the transition from vegetative to reproductive growth. Expression analysis of ScTFL1, which falls into the TFL1-clade of floral repressors, showed transcripts in developing leaves surrounding the shoot apex but not at the apex itself. ScFT1 was detected in immature leaves and apical regions of vegetatively growing plants and, after the floral transition, expression also occurred in mature leaves. Ectopic over-expression of ScTFL1 in Arabidopsis caused delayed flowering in Arabidopsis, as might be expected for a gene related to TFL1. In addition, lines with the latest flowering phenotype exhibited aerial rosette formation. Unexpectedly, over-expression of ScFT1, which has greatest similarity to the florigen-encoding FT, also caused a delay in flowering. This preliminary analysis of divergent sugarcane FT and TFL1 gene family members from Saccharum spp. suggests that their expression patterns and roles in the floral transition has diverged from the predicted role of similar PEBP family members.

  2. Putative sugarcane FT/TFL1 genes delay flowering time and alter reproductive architecture in Arabidopsis.

    Science.gov (United States)

    Coelho, Carla P; Minow, Mark A A; Chalfun-Júnior, Antonio; Colasanti, Joseph

    2014-01-01

    Agriculturally important grasses such as rice, maize, and sugarcane are evolutionarily distant from Arabidopsis, yet some components of the floral induction process are highly conserved. Flowering in sugarcane is an important factor that negatively affects cane yield and reduces sugar/ethanol production from this important perennial bioenergy crop. Comparative studies have facilitated the identification and characterization of putative orthologs of key flowering time genes in sugarcane, a complex polyploid plant whose genome has yet to be sequenced completely. Using this approach we identified phosphatidylethanolamine-binding protein (PEBP) gene family members in sugarcane that are similar to the archetypical FT and TFL1 genes of Arabidopsis that play an essential role in controlling the transition from vegetative to reproductive growth. Expression analysis of ScTFL1, which falls into the TFL1-clade of floral repressors, showed transcripts in developing leaves surrounding the shoot apex but not at the apex itself. ScFT1 was detected in immature leaves and apical regions of vegetatively growing plants and, after the floral transition, expression also occurred in mature leaves. Ectopic over-expression of ScTFL1 in Arabidopsis caused delayed flowering in Arabidopsis, as might be expected for a gene related to TFL1. In addition, lines with the latest flowering phenotype exhibited aerial rosette formation. Unexpectedly, over-expression of ScFT1, which has greatest similarity to the florigen-encoding FT, also caused a delay in flowering. This preliminary analysis of divergent sugarcane FT and TFL1 gene family members from Saccharum spp. suggests that their expression patterns and roles in the floral transition has diverged from the predicted role of similar PEBP family members.

  3. Fragmentation analysis of water-soluble atmospheric organic matter using ultrahigh-resolution FT-ICR mass spectrometry.

    Science.gov (United States)

    Leclair, Jeffrey P; Collett, Jeffrey L; Mazzoleni, Lynn R

    2012-04-17

    Isolated water-soluble atmospheric organic matter (AOM) analytes extracted from radiation fogwater samples were analyzed using collision induced dissociation with ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). Tandem mass analysis was performed on several mass ranges between 100 and 400 Da to characterize the functional groups of AOM species. Compounds containing nitrogen and/or sulfur were targeted because of the high number of oxygen atoms contained in their molecular formulas. Due to the large number of isobaric ions in the precursor isolation ranges, large numbers of product ions resulted from collision induced dissociation. Common neutral losses were assigned by matching the molecular formulas of the expected product ions with the detected product ions within the appropriate mass spectra. Since polar functional groups are expected to affect the hygroscopic properties of aerosols, the losses of H(2)O, CO(2), CH(3)OH, HNO(3), CH(3)NO(3), SO(3), SO(4) and combinations of these were specifically targeted. Among the 421 compounds studied, the most frequently observed neutral losses were CO(2) (54%), H(2)O (43%) and CH(3)OH (40%). HNO(3) losses were observed for 63% of the studied nitrogen containing compounds and 33% of the studied compounds containing both nitrogen and sulfur. SO(3) losses were observed for 85% of the studied sulfur containing compounds and 42% of studied compounds containing both nitrogen and sulfur. A number of molecular formulas matching those of monoterpene ozonolysis SOA were observed; they include organonitrates, organosulfates, and nitroxy-organosulfates. Overall, the results of fragmentation analysis of 400+ individual molecular precursors elucidate the complexity and multifunctional nature of the isolated water-soluble AOM.

  4. Curcumin-β-cyclodextrin inclusion complex: stability, solubility, characterisation by FT-IR, FT-Raman, X-ray diffraction and photoacoustic spectroscopy, and food application.

    Science.gov (United States)

    Mangolim, Camila Sampaio; Moriwaki, Cristiane; Nogueira, Ana Claudia; Sato, Francielle; Baesso, Mauro Luciano; Neto, Antônio Medina; Matioli, Graciette

    2014-06-15

    Curcumin was complexed with β-CD using co-precipitation, freeze-drying and solvent evaporation methods. Co-precipitation enabled complex formation, as indicated by the FT-IR and FT-Raman techniques via the shifts in the peaks that were assigned to the aromatic rings of curcumin. In addition, photoacoustic spectroscopy and X-ray diffraction, with the disappearance of the band related to aromatic rings, by Gaussian fitting, and modifications in the spectral lines, respectively, also suggested complex formation. The possible complexation had an efficiency of 74% and increased the solubility of the pure colourant 31-fold. Curcumin-β-CD complex exhibited a sunlight stability 18% higher than the pure colourant. This material was stable to pH variations and storage at -15 and 4°C. With an isothermal heating at 100 and 150°C for 2h, the material exhibited a colour retention of approximately 99%. The application of curcumin-β-CD complex in vanilla ice creams intensified the colour of the products and produced a great sensorial acceptance. Copyright © 2013 Elsevier Ltd. All rights reserved.

  5. Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine.

    Science.gov (United States)

    Mary, Y Sheena; Panicker, C Yohannan; Varghese, Hema Tresa; Van Alsenoy, Christian; Procházková, Markéta; Sevčík, Richard; Pazdera, Pavel

    2014-01-01

    We report the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 1-(pyrid-4-yl)piperazine (PyPi). Single crystals of PyPi suitable for X-ray structural analysis were obtained. The acid-base properties are also reported. PyPi supported on a weak acid cation-exchanger in the single protonated form and this system can be used efficiently as the solid supported analogue of 4-N,N-dimethyl-aminopyridine. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule and with the molecular electrostatic potential map was applied for the reactivity assessment of PyPi molecule toward proton, electrophiles and nucleopholes as well. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of PyPi is 17.46 times that of urea. Copyright © 2013 Elsevier B.V. All rights reserved.

  6. Ab initio and DFT study of hydrogen bond interactions between ascorbic acid and dimethylsulfoxide based on FT-IR and FT-Raman spectra

    Science.gov (United States)

    Niazazari, Naser; Zatikyan, Ashkhen L.; Markarian, Shiraz A.

    2013-06-01

    The hydrogen bonding of 1:1 complexes formed between L-ascorbic acid (LAA) and dimethylsulfoxide (DMSO) has been studied by means of ab initio and density functional theory (DFT) calculations. Solutions of L-ascorbic acid (AA) in dimethylsulfoxide (DMSO) have been studied by means of both FT-IR (4000-220 cm-1) and FT-Raman spectroscopy. Ab initio Hartree-Fock (HF) and DFT methods have been used to determine the structure and energies of stable conformers of various types of L-AA/DMSO complexes in gas phase and solution. The basis sets 6-31++G∗∗ and 6-311+G∗ were used to describe the structure, energy, charges and vibrational frequencies of interacting complexes in the gas phase. The optimized geometric parameters and interaction energies for various complexes at different theories have been estimated. Binding energies have been corrected for basis set superposition error (BSSE) and harmonic vibrational frequencies of the structures have been calculated to obtain the stable forms of the complexes. The self-consistent reaction field (SCRF) has been used to calculate the effect of DMSO as the solvent on the geometry, energy and charges of complexes. The solvent effect has been studied using the Onsager models. It is shown that the polarity of the solvent plays an important role on the structures and relative stabilities of different complexes. The results obtained show that there is a satisfactory correlation between experimental and theoretical predictions.

  7. Molecular vibrational investigation [FT-IR, FT-Raman, UV-Visible and NMR] on Bis(thiourea) Nickel chloride using HF and DFT calculations

    Science.gov (United States)

    Anand, S.; Sundararajan, R. S.; Ramachandraraja, C.; Ramalingam, S.; Durga, R.

    2015-03-01

    In the present research work, the FT-IR, FT-Raman spectra of the Bis(thiourea) Nickel chloride (BTNC) were recorded and analyzed. The observed fundamental frequencies in finger print and functional group regions were assigned according to their uniqueness region. The computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The present organo-metallic compound was made up of covalent and coordination covalent bonds. The modified vibrational pattern of the complex molecule associated with ligand group was analyzed. Furthermore, the 13C NMR and 1H NMR spectral data were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP/6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A investigation on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.

  8. Spectroscopic [FT-IR and FT-Raman] and theoretical [UV-Visible and NMR] analysis on α-Methylstyrene by DFT calculations

    Science.gov (United States)

    Karthikeyan, N.; Joseph Prince, J.; Ramalingam, S.; Periandy, S.

    2015-05-01

    In the present research work, the FT-IR, FT-Raman and 13C and 1H NMR spectra of the α-Methylstyrene were recorded. The observed fundamental frequencies in finger print as well as functional group regions were assigned according to their uniqueness region. The Gaussian computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The impact of the presence of vinyl group in phenyl structure of the compound is investigated. The modified vibrational pattern of the molecule associated vinyl group was analyzed. Moreover, 13C NMR and 1H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.

  9. Prediction of purine derivatives, creatinine and total nitrogen concentrations in urine by FT-Near-lnfrared Reflectance spectroscopy (FT-NIR)

    International Nuclear Information System (INIS)

    Susmel, P.; Piani, B.; Toso, B.; Stefanon, B.

    2004-01-01

    The objective of this study was to provide an alternative method for the determination of purine derivatives (PD, which include allantoin, uric acid, hypoxanthine and xanthine), creatinine and total nitrogen (N) concentrations in urine. About 180 urine samples from cattle, buffaloes and rabbit were collected and analyzed for PD by HPLC, creatinine by spectrophotometry and N by Kjeldahl method. The urine samples were then analyzed by Fourier Transformed Near Infrared Reflectance Spectroscopy (FT-NIR) to find conformity between this technique and the HPLC and colorimetric methods. FT-NIR can predict allantoin, uric acid, hypoxanthine, xanthine, creatinine, total N and sum of N in both allantoin and uric acid with a satisfactory level of accuracy: the determination coefficient (r 2 ) of validation ranged from 0.888% for uric acid to 0.982% for total N. The coefficients of determination for allantoin, creatinine and sum of N in both allantoin and uric acid were 0.92, 0.894 and 0.90%, respectively. Hypoxanthine and xanthine in urine samples were not detectable by NIRS, probably because of their low concentrations, and therefore they were not considered for instrumental calibration. (author)

  10. Evaluation of a setting reaction pathway in the novel composite TiHA-CSD bone cement by FT-Raman and FT-IR spectroscopy

    Science.gov (United States)

    Paluszkiewicz, Czesława; Czechowska, Joanna; Ślósarczyk, Anna; Paszkiewicz, Zofia

    2013-02-01

    The aim of this study was to determine a setting reaction pathway in a novel, surgically handy implant material, based on calcium sulfate hemihydrate (CSH) and titanium doped hydroxyapatite (TiHA). The previous studies confirmed superior biological properties of TiHA in comparison to the undoped hydroxyapatite (HA) what makes it highly attractive for future medical applications. In this study the three types of titanium modified HA powders: untreated, calcined at 800 °C, sintered at 1250 °C and CSH were used to produce bone cements. The Fourier Transform-InfraRed (FT-IR) spectroscopy and Raman spectroscopy were applied to evaluate processes taking place during the setting of the studied materials. Our results undoubtedly confirmed that the reaction pathways and the phase compositions differed significantly for set cements and were dependent on the initial heat treatment of TiHA powder. Final materials were multiphase composites consisting of calcium sulfate dihydrate, bassanite, tricalcium phosphate, hydroxyapatite and calcium titanate (perovskite). The FT-IR and Scanning Electron Microscopy (SEM) measurements performed after the incubation of the cement samples in the simulated body fluid (SBF), indicate on high bioactive potential of the obtained bone cements.

  11. Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.

    Science.gov (United States)

    Govindasamy, P; Gunasekaran, S

    2015-01-01

    In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4000-50 cm(-1) and 4000-450 cm(-1) respectively for 4-(6-methoxynaphthalen-2-yl) butan-2-one (abbreviated as 4MNBO) molecule. Theoretical calculations were performed by density functional theory (DFT/B3LYP) method using 6-311G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and calculated wavenumber value of most of the fundamentals were very small. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The UV-Vis spectrum was recorded in the methanol solution. The energy, wavelength and oscillator's strength were calculated by Time Dependent Density Functional Theory (TD-DFT) and matched to the experimental findings. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Thermodynamic properties of 4MNBO at different temperature have been calculated. The molecular electrostatic potential surface (MESP) and Frontier molecular orbital's (FMO's) analysis were investigated using theoretical calculations. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Molecular vibrational investigation [FT-IR, FT-Raman, UV-Visible and NMR] on Bis(thiourea) Nickel chloride using HF and DFT calculations.

    Science.gov (United States)

    Anand, S; Sundararajan, R S; Ramachandraraja, C; Ramalingam, S; Durga, R

    2015-03-05

    In the present research work, the FT-IR, FT-Raman spectra of the Bis(thiourea) Nickel chloride (BTNC) were recorded and analyzed. The observed fundamental frequencies in finger print and functional group regions were assigned according to their uniqueness region. The computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The present organo-metallic compound was made up of covalent and coordination covalent bonds. The modified vibrational pattern of the complex molecule associated with ligand group was analyzed. Furthermore, the (13)C NMR and (1)H NMR spectral data were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP/6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A investigation on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed. Crown Copyright © 2014. Published by Elsevier B.V. All rights reserved.

  13. Preparation and characterizations of SnO2 nanopowder and spectroscopic (FT-IR, FT-Raman, UV-Visible and NMR) analysis using HF and DFT calculations.

    Science.gov (United States)

    Ayeshamariam, A; Ramalingam, S; Bououdina, M; Jayachandran, M

    2014-01-24

    In this work, pure and singe phase SnO2 Nano powder is successfully prepared by simple sol-gel combustion route. The photo luminescence and XRD measurements are made and compared the geometrical parameters with calculated values. The FT-IR and FT-Raman spectra are recorded and the fundamental frequencies are assigned. The optimized parameters and the frequencies are calculated using HF and DFT (LSDA, B3LYP and B3PW91) theory in bulk phase of SnO2 and are compared with its Nano phase. The vibrational frequency pattern in nano phase gets realigned and the frequencies are shifted up to higher region of spectra when compared with bulk phase. The NMR and UV-Visible spectra are simulated and analyzed. Transmittance studies showed that the HOMO-LUMO band gap (Kubo gap) is reduced from 3.47 eV to 3.04 eV while it is heated up to 800°C. The Photoluminescence spectra of SnO2 powder showed a peak shift towards lower energy side with the change of Kubo gap from 3.73 eV to 3.229 eV for as-prepared and heated up to 800°C. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

  14. The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride

    Science.gov (United States)

    Karabacak, M.; Cinar, M.; Kurt, M.; Poiyamozhi, A.; Sundaraganesan, N.

    2014-01-01

    The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm-1, respectively. The spectra have been interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule has been optimized and the structural characteristics have been determined by density functional theory (B3LYP) method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated for most stable conformer and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra have also been predicted from the calculated intensities. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-Visible spectrum of the compound was recorded in the region 200-600 nm and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Nonlinear optical and thermodynamic properties were interpreted. All the calculated results were compared with the available experimental data of the title molecule.

  15. FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method.

    Science.gov (United States)

    Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V

    2011-11-01

    FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π-π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. Copyright © 2011 Elsevier B.V. All rights reserved.

  16. Quantum mechanical, spectroscopic studies (FT-IR, FT-Raman, NMR, UV) and normal coordinates analysis on 3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide

    Science.gov (United States)

    Muthu, S.; Uma Maheswari, J.; Sundius, Tom

    2013-05-01

    Famotidine (3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide) is a histamine H2-receptor antagonist that inhibits stomach acid production, and it is commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD/GORD). Quantum chemical calculations of the equilibrium geometry of famotidine in the ground state were carried out using density functional theory (DFT/B3LYP) with the 6-311G(d,p) basis set. In addition, harmonic vibrational frequencies, infrared intensities and Raman activities were calculated at the same level of theory. A detailed interpretation of the infrared and Raman spectrum of the drug is also reported. Theoretical simulations of the FT-IR, and FT-Raman spectra of the title compound have been calculated. Good correlations between the experimental 1H and 13C NMR chemical shifts and calculated GIAO shielding tensors were found. The results of the energy and oscillator strength calculations by time-dependent density functional theory (TD-DFT) supplement the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The dipole moment, linear polarizability and first order hyperpolarizability values were also computed. The linear polarizability and first order hyperpolarizabilities of the studied molecule indicate that the compound is a good candidate for nonlinear optical materials.

  17. Determination of alkaloids in capsules, milk and ethanolic extracts of poppy (Papaver somniferum L.) by ATR-FT-IR and FT-Raman spectroscopy.

    Science.gov (United States)

    Schulz, Hartwig; Baranska, Malgorzata; Quilitzsch, Rolf; Schütze, Wolfgang

    2004-10-01

    Fourier transform (FT) infrared spectroscopy using a diamond composite ATR crystal and NIR-FT-Raman spectroscopy techniques were applied for the simultaneous identification and quantification of the most important alkaloids in poppy capsules. Most of the characteristic Raman signals of the alkaloids can be identified in poppy milk isolated from unripe capsules. But also poppy extracts present specific bands relating clearly to the alkaloid fraction. Raman spectra obtained by excitation with a Nd:YAG laser at 1064 nm show no disturbing fluorescence effects; therefore the plant tissue can be recorded without any special preparation. The used diamond ATR technique allows to measure very small sample amounts (5-10 microL or 2-5 mg) without the necessity to perform time-consuming pre-treatments. When applying cluster analysis a reliable discrimination of "low-alkaloid" and "high-alkaloid" poppy single-plants can be easily achieved. The examples presented in this study provide clear evidence of the benefits of Raman and ATR-IR spectroscopy in efficient quality control, forensic analysis and high-throughput evaluation of poppy breeding material.

  18. Determining Energies and Cross Sections of Individual Ions Using Higher-Order Harmonics in Fourier Transform Charge Detection Mass Spectrometry (FT-CDMS).

    Science.gov (United States)

    Harper, Conner C; Elliott, Andrew G; Lin, Haw-Wei; Williams, Evan R

    2018-06-02

    A general method for in situ measurements of the energy of individual ions trapped and weighed using charge detection mass spectrometry (CDMS) is described. Highly charged (> 300 e), individual polyethylene glycol (PEG) ions are trapped and oscillate within an electrostatic trap, producing a time domain signal. A segmented Fourier transform (FT) of this signal yields the temporal evolution of the fundamental and harmonic frequencies of ion motion throughout the 500-ms trap time. The ratio of the fundamental frequency and second harmonic (HAR) depends on the ion energy, which is an essential parameter for measuring ion mass in CDMS. This relationship is calibrated using simulated ion signals, and the calibration is compared to the HAR values measured for PEG ion signals where the ion energy was also determined using an independent method that requires that the ions be highly charged (> 300 e). The mean error of 0.6% between the two measurements indicates that the HAR method is an accurate means of ion energy determination that does not depend on ion size or charge. The HAR is determined dynamically over the entire trapping period, making it possible to observe the change in ion energy that takes place as solvent evaporates from the ion and collisions with background gas occur. This method makes it possible to measure mass changes, either from solvent evaporation or from molecular fragmentation (MS n ), as well as the cross sections of ions measured using CDMS. Graphical Abstract.

  19. Characterization of non-polar aromatic hydrocarbons in crude oil using atmospheric pressure laser ionization and Fourier transform ion cyclotron resonance mass spectrometry (APLI FT-ICR MS).

    Science.gov (United States)

    Schrader, Wolfgang; Panda, Saroj K; Brockmann, Klaus J; Benter, Thorsten

    2008-07-01

    We report on the successful application of the recently introduced atmospheric pressure laser ionization (APLI) method as a novel tool for the analysis of crude oil and its components. Using Fourier transform ion cyclotron resonance mass spectrometry, unambiguous determination of key compounds in this complex matrix with unprecedented sensitivity is presented.

  20. Synthesis of biodiesel from rocket seed oil and its characterization by FT-IR, NMR (/sup 1/H and /sup 13/C) and GC-MS

    International Nuclear Information System (INIS)

    Khalid, N.

    2012-01-01

    The limited resources of fossil fuel, increasing prices of crude oils and environmental concerns have motivated the researcher for alternate fuels, such as bio diesel that is obtained from vegetable oils. Therefore, bio diesel was synthesized from Rocket seed oil by base catalyzed transesterification with methanol. The physical parameters like dynamic viscosity (3.88 cp), specific gravity (0.893 g cm/sup 3/), kinematic viscosity (5.85 mm/sup 2/s/sup 1/)), density (0.877 g cm/sup 3/), cloud point (3 deg. C), flash point (110 deg. C) and acid number (0.07 mg KOH g/sup 1/) of the synthesized rocket seed oil bio diesel (RSOB) were determined and were found to be comparable with ASTM recommended values for diesels. Chemical composition of the bio diesels formed was determined by various techniques like Fourier transform infrared (FTIR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy (/sup 1/H, 13/C) and gas chromatography-mass spectrometry (GCMS). The /sup 1/H NMR spectrum of RSOB is given. (Orig./A.B.)

  1. Combining Fourier transform nuclear quadrupole resonance (FT-NQR) spectroscopy and mass spectrometry (MS) to study the electronic structure of titanocene dichlorides

    Czech Academy of Sciences Publication Activity Database

    Kubišta, Jiří; Civiš, Martin; Španěl, Patrik; Civiš, Svatopluk

    2012-01-01

    Roč. 137, č. 6 (2012), s. 1338-1342 ISSN 0003-2654 R&D Projects: GA ČR GP203/09/P276; GA MPO FR-TI1/130 Institutional support: RVO:61388955 Keywords : terminal alkynes * complexes * titanium Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.969, year: 2012

  2. Analysis of impact of temperature and saltwater on Nannochloropsis salina bio-oil production by ultra high resolution APCI FT-ICR MS

    KAUST Repository

    Sanguineti, Michael Mario; Hourani, Nadim; Witt, Matthí as; Sarathy, Mani; Thomsen, Laurenz A.; Kuhnert, Nikolai

    2015-01-01

    Concentrated Nannochloropsis salina paste was reconstituted in distilled water and synthetic saltwater and processed at 250°C and 300°C via hydrothermal liquefaction. The resulting bio-oils yielded a diverse distribution of product classes

  3. Collaborative Student Laboratory Exercise Using FT-IR Spectroscopy for the Kinetics Study of a Biotin Analogue

    Science.gov (United States)

    Leong, Jhaque; Ackroyd, Nathan C.; Ho, Karen

    2014-01-01

    The synthesis of N-methoxycarbonyl-2-imidazolidone, an analogue of biotin, was conducted by organic chemistry students and confirmed using FT-IR and H NMR. Spectroscopy students used FT-IR to measure the rate of hydrolysis of the product and determined the rate constant for the reaction using the integrated rate law. From the magnitude of the rate…

  4. Sol-gel synthesis and characterization of SiO{sub 2}/PEG hybrid materials containing quercetin as implants with antioxidant properties

    Energy Technology Data Exchange (ETDEWEB)

    Catauro, Michelina; Bollino, Flavia [Department of Industrial and Information Engineering, Second University of Naples, Via Roma 21, 81031 Aversa (Italy); Gloria, Antonio [Institute of Polymers, Composites and Biomaterials - National Research Council of Italy, V.le J. F. Kennedy 54 - Mostra d’Oltremare Pad. 20, 80125 Naples (Italy)

    2016-05-18

    In the present work, Silica/Polyethylene glycol (PEG) hybrid nanocomposites containing an antioxidant agent, the quercetin, were synthesized via sol-gel to be used as implants with antioxidant properties. Fourier transform infrared (FT-IR) analysis proved that a modification of both polymer and quercetin occurs due to synthesis process. Scanning electron microscope (SEM) showed that the proposed materials were hybrid nanocomposites. The bioactivity was ascertained by soaking the samples in a simulated body fluid (SBF).

  5. Fine mapping of the genic male-sterile ms 1 gene in Capsicum annuum L.

    Science.gov (United States)

    Jeong, Kyumi; Choi, Doil; Lee, Jundae

    2018-01-01

    The genomic region cosegregating with the genic male-sterile ms 1 gene of Capsicum annuum L. was delimited to a region of 869.9 kb on chromosome 5 through fine mapping analysis. A strong candidate gene, CA05g06780, a homolog of the Arabidopsis MALE STERILITY 1 gene that controls pollen development, was identified in this region. Genic male sterility caused by the ms 1 gene has been used for the economically efficient production of massive hybrid seeds in paprika (Capsicum annuum L.), a colored bell-type sweet pepper. Previously, a CAPS marker, PmsM1-CAPS, located about 2-3 cM from the ms 1 locus, was reported. In this study, we constructed a fine map near the ms 1 locus using high-resolution melting (HRM) markers in an F 2 population consisting of 1118 individual plants, which segregated into 867 male-fertile and 251 male-sterile plants. A total of 12 HRM markers linked to the ms 1 locus were developed from 53 primer sets targeting intraspecific SNPs derived by comparing genome-wide sequences obtained by next-generation resequencing analysis. Using this approach, we narrowed down the region cosegregating with the ms 1 gene to 869.9 kb of sequence. Gene prediction analysis revealed 11 open reading frames in this region. A strong candidate gene, CA05g06780, was identified; this gene is a homolog of the Arabidopsis MALE STERILITY 1 (MS1) gene, which encodes a PHD-type transcription factor that regulates pollen and tapetum development. Sequence comparison analysis suggested that the CA05g06780 gene is the strongest candidate for the ms 1 gene of paprika. To summarize, we developed a cosegregated marker, 32187928-HRM, for marker-assisted selection and identified a strong candidate for the ms 1 gene.

  6. Henkin and Hybrid Logic

    DEFF Research Database (Denmark)

    Blackburn, Patrick Rowan; Huertas, Antonia; Manzano, Maria

    2014-01-01

    Leon Henkin was not a modal logician, but there is a branch of modal logic that has been deeply influenced by his work. That branch is hybrid logic, a family of logics that extend orthodox modal logic with special proposition symbols (called nominals) that name worlds. This paper explains why...... Henkin’s techniques are so important in hybrid logic. We do so by proving a completeness result for a hybrid type theory called HTT, probably the strongest hybrid logic that has yet been explored. Our completeness result builds on earlier work with a system called BHTT, or basic hybrid type theory...... is due to the first-order perspective, which lies at the heart of Henin’s best known work and hybrid logic....

  7. Hubungan Kadar FT4 dengan Gejala Klinis yang Terkait Efek Simpatis berdasarkan Indek Wayne pada Nagari Koto Salak Kabupaten Dharmasraya

    Directory of Open Access Journals (Sweden)

    Nining Kurniawati

    2015-05-01

    Full Text Available AbstrakPeningkatan aktivitas saraf simpatis dapat terjadi pada keadaan hipertiroid dan sebaliknya pada hipotiroid. Pengukuran kadar hormon tiroid dilakukan dengan mengukur kadar FT4, FT3, TSH, dll. Tujuan penelitian ini adalah untuk mengidentifikasi hubungan kadar FT4 dengan gejala klinis yang terkait efek simpatis di Nagari Koto Salak Kabupaten Dharmasraya. Penelitian ini menggunakan desain penelitian cross sectional study. Hasil penelitian didapatkan subjek dengan peningkatan kadar FT4 12,96%. Subjek dengan gejala klinis palpitasi, penurunan berat badan, nervous, berkeringat lebih dan tremor jari halus dengan persentase berturut-turut adalah 42,59%, 38,89%, 46,30%, 25,93% dan 44,44%. Analisis bivariat dengan menggunakan uji statistik chi-square diperoleh hasil tidak ada hubungan hubungan kadar FT4 dengan 5 gejala klinis yang terkait efek simpatis berdasarkan indeks Wayne (p > 0.05. Penelitian ini masih sederhana dan belum bisa menunjukkan adanya hubungan antara kadar FT4 dengan gejala klinis yang terkait efek simpatis. Sebaiknya untuk penelitian yang akan datang diharapkan dapat memiliki jumlah sampel yang banyak dan cakupan gejala klinis lain yang terlibat dalam aktivitas saraf simpatis yang lebih luas sehingga dapat lebih lengkap dan spesifik.Kata kunci: Kadar FT4, efek simpatis, gejala klinis AbstractIncreased sympathetic nerve activity may occur in the state of hyperthyroidism and conversely in hypothyroidism. Measurement of thyroid hormone levels is done by measuring the levels of FT4, FT3, TSH, etc. The objective of this study was to identify the relation between FT4 levels and the clinical symptoms of sympathetic effects in Nagari Koto Salak Kabupaten Dharmasraya. This research used cross sectional study design. According to the research found that subjects with elevated levels of FT4 12.96%. There are subjects with clinical symptoms of palpitations, weight loss, nervousness, sweating more and fine finger tremor by the following

  8. The effect of heparin administration on the FT4-levels and on an unspecific peripheral thyroid parameter

    International Nuclear Information System (INIS)

    Eber, B.; Borkenstein, J.; Leb, G.

    1984-01-01

    Heparin produces changes in FT 4 -levels both in vivo and in vitro as determined by commercial kits. Methods utilising the principle of equilibrium dialysis show significant increases whereas methods using T 4 -tracer analogue techniques reveal marked decreases in FT 4 -values. Possible clinical side-effects of heparin administration such as heparin-induced hyperthyroidism and tachyarrhythmias are discussed. The present results confirm the FT 4 -decreasing effect of in vivo and in vitro administration of heparin with FT 4 -RIAs based on the tracer analogue technique; however, the unspecific peripheral thyroid parameter of systolic time-intervals did not reveal any tendency towards hyperthyroidism. Also the discrepant results dependent on the method used, indicate that, following heparin administration FT 4 -levels do not reflect that hormone concentration is relevant to the metabolism of the whole body. (orig.) [de

  9. Hybrid Action Systems

    DEFF Research Database (Denmark)

    Ronkko, Mauno; Ravn, Anders P.

    1997-01-01

    a differential action, which allows differential equations as primitive actions. The extension allows us to model hybrid systems with both continuous and discrete behaviour. The main result of this paper is an extension of such a hybrid action system with parallel composition. The extension does not change...... the original meaning of the parallel composition, and therefore also the ordinary action systems can be composed in parallel with the hybrid action systems....

  10. Nanoscale Organic Hybrid Electrolytes

    KAUST Repository

    Nugent, Jennifer L.

    2010-08-20

    Nanoscale organic hybrid electrolytes are composed of organic-inorganic hybrid nanostructures, each with a metal oxide or metallic nanoparticle core densely grafted with an ion-conducting polyethylene glycol corona - doped with lithium salt. These materials form novel solvent-free hybrid electrolytes that are particle-rich, soft glasses at room temperature; yet manifest high ionic conductivity and good electrochemical stability above 5V. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Nanoscale Organic Hybrid Electrolytes

    KAUST Repository

    Nugent, Jennifer L.; Moganty, Surya S.; Archer, Lynden A.

    2010-01-01

    Nanoscale organic hybrid electrolytes are composed of organic-inorganic hybrid nanostructures, each with a metal oxide or metallic nanoparticle core densely grafted with an ion-conducting polyethylene glycol corona - doped with lithium salt. These materials form novel solvent-free hybrid electrolytes that are particle-rich, soft glasses at room temperature; yet manifest high ionic conductivity and good electrochemical stability above 5V. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. HYBRID VEHICLE CONTROL SYSTEM

    Directory of Open Access Journals (Sweden)

    V. Dvadnenko

    2016-06-01

    Full Text Available The hybrid vehicle control system includes a start–stop system for an internal combustion engine. The system works in a hybrid mode and normal vehicle operation. To simplify the start–stop system, there were user new possibilities of a hybrid car, which appeared after the conversion. Results of the circuit design of the proposed system of basic blocks are analyzed.

  13. Hybrid radiator cooling system

    Science.gov (United States)

    France, David M.; Smith, David S.; Yu, Wenhua; Routbort, Jules L.

    2016-03-15

    A method and hybrid radiator-cooling apparatus for implementing enhanced radiator-cooling are provided. The hybrid radiator-cooling apparatus includes an air-side finned surface for air cooling; an elongated vertically extending surface extending outwardly from the air-side finned surface on a downstream air-side of the hybrid radiator; and a water supply for selectively providing evaporative cooling with water flow by gravity on the elongated vertically extending surface.

  14. The role of EBV in MS pathogenesis

    DEFF Research Database (Denmark)

    Christensen, Tove

    2006-01-01

    Environmental factors operate on a background of genetic susceptibility in the pathogenesis of MS. Human herpesviruses, notably Epstein-Barr virus (EBV), and human endogenous retroviruses are factors associated with MS. EBV association is found in epidemiological surveys where late EBV infection...... confers a higher risk of MS, and EBV reactivation also appears to be linked to disease activity in early MS. MS patients have elevated anti-EBV antibody responses, both in serum and cerebrospinal fluid. Molecular mimicry is found between certain EBV and myelin epitopes in the cell-mediated immune response....... EBV cannot stand alone as a causal factor of MS, but is likely to play an indirect role as an activator of the underlying disease process....

  15. Mechanochemically conjugated PMHS/nano-SiO 2 hybrid and subsequent optimum grafting density study

    Science.gov (United States)

    Lin, Jinbin; Chen, Hongling; Yuan, Yongbing; Ji, Yan

    2011-08-01

    In this paper, we reported the preparation of poly(methylhydrosiloxane) (PMHS)/SiO 2 hybrid particles by mechanochemical method based on high energy ball milling (HEBM). The obtained hybrid particles were characterized by Fourier transform infrared (FT-IR) spectroscopy, 29Si CP (cross-polarization) MAS NMR, viscosity measurement, particle size distribution, thermal analysis (TGA, DSC and DTG), static contact angle (CA), field emission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM). FT-IR and 29Si CP MAS NMR spectra indicate that PMHS is chemically anchored onto the surface of nano-SiO 2. Viscosity measurement, particle size distribution, FE-SEM and TEM demonstrate that an appropriate grafting density optimizes the dispersion of nanoparticles in poly(dimethylsiloxane) (PDMS) matrix, so lower viscosity can be achieved. Too high or too low grafting density may only achieve suboptimal and poor dispersions. The optimum grafting density of PMHS on nano-SiO 2 was determined by thermal analysis, with approximately 0.0531 PMHS/nm 2. Static contact angle measurement indicates that the water contact angle of hybrid particles is modulated by changing the grafting density of PMHS on nano-SiO 2. The CA value of PMHS/SiO 2 hybrid with optimum grafting density is 139.4°, and the highest CA value of PMHS/SiO 2 hybrid is approximately 158.2°.

  16. Toronto hybrid taxi pilot

    Energy Technology Data Exchange (ETDEWEB)

    Stevens, M. [CrossChasm Technologies, Cambridge, ON (Canada); Marans, B. [Toronto Atmospheric Fund, ON (Canada)

    2009-10-15

    This paper provided details of a hybrid taxi pilot program conducted to compare the on-road performance of Toyota Camry hybrid vehicles against conventional vehicles over a 1-year period in order to determine the business case and air emission reductions associated with the use of hybrid taxi cabs. Over 750,000 km worth of fuel consumption was captured from 10 Toyota Camry hybrids, a Toyota Prius, and 5 non-hybrid Camry vehicles over an 18-month period. The average real world fuel consumption for the taxis demonstrated that the Toyota Prius has the lowest cost of ownership, while the non-hybrid Camry has the highest cost of ownership. Carbon dioxide (CO{sub 2}) reductions associated with the 10 Camry hybrid taxis were calculated at 236 tonnes over a 7-year taxi service life. Results suggested that the conversion of Toronto's 5680 taxis would yield annual CO{sub 2} emission reductions of over 19,000 tonnes. All hybrid purchasers identified themselves as highly likely to purchase a hybrid again. 5 tabs., 9 figs.

  17. Managing hybrid marketing systems.

    Science.gov (United States)

    Moriarty, R T; Moran, U

    1990-01-01

    As competition increases and costs become critical, companies that once went to market only one way are adding new channels and using new methods - creating hybrid marketing systems. These hybrid marketing systems hold the promise of greater coverage and reduced costs. But they are also hard to manage; they inevitably raise questions of conflict and control: conflict because marketing units compete for customers; control because new indirect channels are less subject to management authority. Hard as they are to manage, however, hybrid marketing systems promise to become the dominant design, replacing the "purebred" channel strategy in all kinds of businesses. The trick to managing the hybrid is to analyze tasks and channels within and across a marketing system. A map - the hybrid grid - can help managers make sense of their hybrid system. What the chart reveals is that channels are not the basic building blocks of a marketing system; marketing tasks are. The hybrid grid forces managers to consider various combinations of channels and tasks that will optimize both cost and coverage. Managing conflict is also an important element of a successful hybrid system. Managers should first acknowledge the inevitability of conflict. Then they should move to bound it by creating guidelines that spell out which customers to serve through which methods. Finally, a marketing and sales productivity (MSP) system, consisting of a central marketing database, can act as the central nervous system of a hybrid marketing system, helping managers create customized channels and service for specific customer segments.

  18. Toronto hybrid taxi pilot

    International Nuclear Information System (INIS)

    Stevens, M.; Marans, B.

    2009-10-01

    This paper provided details of a hybrid taxi pilot program conducted to compare the on-road performance of Toyota Camry hybrid vehicles against conventional vehicles over a 1-year period in order to determine the business case and air emission reductions associated with the use of hybrid taxi cabs. Over 750,000 km worth of fuel consumption was captured from 10 Toyota Camry hybrids, a Toyota Prius, and 5 non-hybrid Camry vehicles over an 18-month period. The average real world fuel consumption for the taxis demonstrated that the Toyota Prius has the lowest cost of ownership, while the non-hybrid Camry has the highest cost of ownership. Carbon dioxide (CO 2 ) reductions associated with the 10 Camry hybrid taxis were calculated at 236 tonnes over a 7-year taxi service life. Results suggested that the conversion of Toronto's 5680 taxis would yield annual CO 2 emission reductions of over 19,000 tonnes. All hybrid purchasers identified themselves as highly likely to purchase a hybrid again. 5 tabs., 9 figs.

  19. Hybrid FOSS Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Armstrong researchers are continuing their efforts to further develop FOSS technologies. A hybrid FOSS technique (HyFOSS) employs conventional continuous grating...

  20. Molecular Mapping of D1, D2 and ms5 Revealed Linkage between the Cotyledon Color Locus D2 and the Male-Sterile Locus ms5 in Soybean

    Directory of Open Access Journals (Sweden)

    Alina Ott

    2013-07-01

    Full Text Available In soybean, genic male sterility can be utilized as a tool to develop hybrid seed. Several male-sterile, female-fertile mutants have been identified in soybean. The male-sterile, female-fertile ms5 mutant was selected after fast neutron irradiation. Male-sterility due to ms5 was associated with the “stay-green” cotyledon color mutation. The cotyledon color trait in soybean is controlled by two loci, D1 and D2. Association between cotyledon color and male-sterility can be instrumental in early phenotypic selection of sterility for hybrid seed production. The use of such selection methods saves time, money, and space, as fewer seeds need to be planted and screened for sterility. The objectives of this study were to compare anther development between male-fertile and male-sterile plants, to investigate the possible linkages among the Ms5, D1 and D2 loci, and to determine if any of the d1 or d2 mutations can be applied in hybrid seed production. The cytological analysis during anther development displayed optically clear, disintegrating microspores and enlarged, engorged pollen in the male-sterile, female-fertile ms5ms5 plants, a common characteristic of male-sterile mutants. The D1 locus was mapped to molecular linkage group (MLG D1a and was flanked by Satt408 and BARCSOYSSR_01_1622. The ms5 and D2 loci were mapped to MLG B1 with a genetic distance ~12.8 cM between them. These results suggest that use of the d2 mutant in the selection of male-sterile line may attenuate the cost hybrid seed production in soybean.

  1. TiO2/PCL hybrid materials synthesized via sol–gel technique for biomedical applications

    International Nuclear Information System (INIS)

    Catauro, M.; Bollino, F.; Papale, F.; Marciano, S.; Pacifico, S.

    2015-01-01

    The aim of the present work has been the synthesis of organic/inorganic hybrid materials based on titanium dioxide and poly(ε-caprolactone) (PCL) to be used in the biomedical field. Several materials have been synthesized using sol–gel methods by adding different amounts of polymer to the inorganic sol. The obtained gels have been characterized using Fourier transform infrared (FT-IR) spectroscopy, scanning electron microscopy (SEM) and atomic force microscopy (AFM). The FT-IR data allowed us to hypothesize that the structure formed was that of an interpenetrating network, realized by hydrogen bonds between Ti-OH groups in the sol–gel intermediate species and carbonyl groups in the polymer repeating units. SEM and AFM analyses highlighted that the obtained materials were nanostructurated hybrids. To evaluate the biological properties of the hybrids, their bioactivity and cytotoxicity were investigated as a function of the PCL amount. The bioactivity of the synthesized systems was proven by the formation of a hydroxyapatite layer on the surface of samples soaked in a fluid simulating human blood plasma (SBF). MTT cytotoxicity tests and Trypan Blue dye exclusion tests were carried out exposing NIH-3T3 mouse embryonic fibroblasts for 24 and 48 h to extracts from the investigated hybrid materials. The results showed that all the hybrids had a non-cytotoxic effect on target cells. - Highlights: • TiO 2 /PCL hybrids were obtained by the sol–gel process for biomedical applications. • Synthesized materials were found to be first-class hybrid nanocomposites. • Hybrids appear to be bioactive, a fundamental characteristic for osseointegration. • MTT and Trypan Blue viability test show that the materials are biocompatible. • The organic phase is able to modulate the biocompatibility of the materials

  2. Signal-to-noise ratio of FT-IR CO gas spectra

    DEFF Research Database (Denmark)

    Bak, J.; Clausen, Sønnik

    1999-01-01

    in emission and transmission spectrometry, an investigation of the SNR in CO gas spectra as a function of spectral resolution has been carried out. We present a method to (1) determine experimentally the SNR at constant throughput, (2) determine the SNR on the basis of measured noise levels and Hitran......The minimum amount of a gaseous compound which can be detected and quantified with Fourier transform infrared (FT-IR) spectrometers depends on the signal-to-noise ratio (SNR) of the measured gas spectra. In order to use low-resolution FT-IR spectrometers to measure combustion gases like CO and CO2...... simulated signals, and (3) determine the SNR of CO from high to low spectral resolutions related to the molecular linewidth and vibrational-rotational lines spacing. In addition, SNR values representing different spectral resolutions but scaled to equal measurement times were compared. It was found...

  3. Analysis of Polyadipate Ester Content in PVC Plastics by Means of FT-Raman Spectroscopy

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    2006-01-01

    Plasticizers are needed in flexible PVC (PolyVinylChloride) products. There is serious concern that commonly used phthalate esters may harm life reproduction systems. To avoid the problems, instead adipate di-esters (AEs) of C8 to C10 alcohols are used as higher prized alternatives; e.g. di-2......-ethylhexyl adipate or DEHA [103-23-1], also known as Adimoll or di-octyl adipate, DOA. A widely used plasticizer in food (cling) films is DEHA, often in combination with polymers, epoxidized soya-bean oil, etcetera. DEHA also occurs in children toys. We have previously shown that the presence of phthalate...... esters in PVC can be rapidly analyzed by Fourier transform (FT-) Raman spectroscopy excited with a 1064 nm laser. Here in this project we report a similar study. The aim was to find out whether FT-Raman spectroscopy can be used to determine the presence of adipate esters (AEs) as plasticizers...

  4. Aplicação de FT-MIR e FT-NIR ao estudo de reação de cura de sistemas epoxídicos FT-IR MIR and FT-NIR applied to the study of reaction of epoxy systems

    Directory of Open Access Journals (Sweden)

    Benedita M. V. Romão

    2004-09-01

    Full Text Available A reação de cura entre amostras de resina epoxídica (EP e compostos à base de mercaptana (SH, amino-fenol e amina modificada foi estudada nas regiões espectrais do infravermelho médio (MIR e próximo (NIR. Observou-se, basicamente, que a espectroscopia FT-NIR evidencia melhor as alterações espectrométricas ocorridas durante as reações estudadas, permitindo detectar, inclusive, o agente de cura em menor proporção no sistema epoxídico.The cure reaction of epoxy resin (EP and curing agents based on polymercaptans (SH, amine-phenol and modified amine was studied in the MIR and NIR spectral regions. It was observed that the FT-NIR shows better the spectrometric changes of the reactions studied, which makes it possible to detect the curing agent in lower contents in epoxide systems.

  5. Prediction of the lifetime of nitrile-butadiene rubber by FT-IR.

    Science.gov (United States)

    Kawashima, Tetsuya; Ogawa, Toshio

    2005-12-01

    A quantitative measurement method with FT-IR was proposed for a thermal degradation analysis of nitrile-butadiene rubber (NBR). An NBR film was prepared as a model sample on a barium fluoride (BaF2) crystal plate, which was subjected to a heat treatment. The absorbances of various functional groups were measured directly by FT-IR after thermal degradation at high temperatures. By measuring the absorbances, it was possible to readily determine quantitatively each of the functional groups after the degradation of NBR. By assuming that the NBR lifetime was the point at which the absorbance of a carbon-carbon double bond reaches 45% of that prior to thermal treatment, a method for predicting the lifetime of NBR heated below 150 degrees C was proposed, by using an Arrhenius plot of the heating time versus heating temperature.

  6. Detection of creatinine enriched on a surface imprinted polystyrene film using FT-ATR-IR.

    Science.gov (United States)

    Sreenivasan, K

    2006-01-01

    The surface of polystyrene (PS) was chemically modified by coating a thin layer of polyaniline (PANI) by oxidizing aniline using ammonium persulfate. Affinity sites for creatinine, a clinically relevant molecule, were created in the coated layer by adding creatinine as print molecules during the oxidation. The imprinted layer adsorbed creatinine was compared to non-imprinted surface reflecting the creation of creatinine-specific sites on the surface. The equilibrium was attained rapidly, indicating that a material of this kind is suitable for sensing applications. The adsorbed creatinine on the surface was detected using the technique of Fourier transform attenuated total internal reflection infra red spectroscopy (FT-ATR-IR). The results show that molecularly imprinted surface can enrich molecules of interest and the enriched molecules can be detected using FT-IR.

  7. Application of FT-IR Classification Method in Silica-Plant Extracts Composites Quality Testing

    Science.gov (United States)

    Bicu, A.; Drumea, V.; Mihaiescu, D. E.; Purcareanu, B.; Florea, M. A.; Trică, B.; Vasilievici, G.; Draga, S.; Buse, E.; Olariu, L.

    2018-06-01

    Our present work is concerned with the validation and quality testing efforts of mesoporous silica - plant extracts composites, in order to sustain the standardization process of plant-based pharmaceutical products. The synthesis of the silica support were performed by using a TEOS based synthetic route and CTAB as a template, at room temperature and normal pressure. The silica support was analyzed by advanced characterization methods (SEM, TEM, BET, DLS and FT-IR), and loaded with Calendula officinalis and Salvia officinalis standardized extracts. Further desorption studies were performed in order to prove the sustained release properties of the final materials. Intermediate and final product identification was performed by a FT-IR classification method, using the MID-range of the IR spectra, and statistical representative samples from repetitive synthetic stages. The obtained results recommend this analytical method as a fast and cost effective alternative to the classic identification methods.

  8. Dielectric and FT-Raman spectroscopic approach to molecular identification of breast tumor tissues.

    Science.gov (United States)

    Abd El-Hakam, Rasha; Khalil, Safaa; Mahani, Ragab

    2015-01-01

    FT-Raman spectra and dielectric properties of benign and malignant women breast tissues in vitro were investigated. FT-Raman spectra for the malignant tissues showed a remarkably decrease in the lipid/protein ratio. Dielectric properties of women breast tissues measured in the low frequency range (42-10(6)Hz) were interpreted in spite of electrode polarization effect. Experimental results showed a contrast between the dielectric properties of malignant (Grade II) and benign tissues within the frequency range studied. The permittivity of malignant to normal breast tissue was found to be 160:1 while it could be 1.3:1 for fibrocystic breast tissues. These findings could contribute to distinguish between two breast tissues. The differences in spectral features between benign and malignant tissues may lead to breast cancer detection. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. FINAL DESIGN REVIEW REPORT Subcritical Experiments Gen 2, 3-ft Confinement Vessel Weldment

    Energy Technology Data Exchange (ETDEWEB)

    Romero, Christopher [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-09-28

    A Final Design Review (FDR) of the Subcritical Experiments (SCE) Gen 2, 3-ft. Confinement Vessel Weldment was held at Los Alamos National Laboratory (LANL) on September 14, 2017. The review was a focused review on changes only to the confinement vessel weldment (versus a system design review). The changes resulted from lessons-learned in fabricating and inspecting the current set of confinement vessels used for the SCE Program. The baseline 3-ft. confinement vessel weldment design has successfully been used (to date) for three (3) high explosive (HE) over-tests, two (2) fragment tests, and five (5) integral HE experiments. The design team applied lessons learned from fabrication and inspection of these vessel weldments to enhance fit-up, weldability, inspection, and fitness for service evaluations. The review team consisted of five (5) independent subject matter experts with engineering design, analysis, testing, fabrication, and inspection experience. The

  10. Study of the Pyrrol/Diphenylamine Copolymer by FT-IR spectroscopy and conductivity

    Directory of Open Access Journals (Sweden)

    Carlos Alberto Perez

    2004-01-01

    Full Text Available The main goal of this study was to analyze the physical properties of the copolymer formed by the electrochemical deposition of the polydiphenylamine (PDPA on polypyrrole (Ppy and Ppy on PDPA, in different conditions, through the characterization of the materials formed by the resonant Raman, FT-IR and conductivity techniques. The interactions among the species which are present in the new copolymer structure and the changes in electronic conductivity, were verified. The copolymer was also synthesized electrochemically in the presence of iodide species and the material was characterized by FT-IR spectroscopy and conductivity. The role of the dopant was studied in the process of charge transfer between the copolymer-dopant, acting in the stabilization of the species in the polymer backbone and the increase of the electronic conductivity.

  11. Preliminary study of corrosion mechanisms of actinides alloys: calibration of FT-IR spectroscopy

    International Nuclear Information System (INIS)

    Magnien, Veronique; Cadignan, Marx; Faivret, Olivier; Rosa, Gaelle

    2008-01-01

    In situ analyzes of gaseous atmospheres could be performed by FT-IR spectroscopy in order to study the corrosion reactions of actinides. Nevertheless experimental conditions and the nature of studied species have a strong effect on IR absorption laws. Thus a prior calibration of our set-up is required to obtain an accurate estimation of gas concentration. For this purpose, the behavior of several air pure gases has been investigated according to their concentration from IR spectra. Reproducible results revealed subsequent increases of the most significant peak areas with gas pressure and small deviations from Beer Lambert's law. This preliminary work allowed to determine precise absorption laws for each studied pure gas in our in situ experimental conditions. Besides our FT-IR set-up was well suitable to quantitative analysis of gaseous atmosphere during corrosion reactions. Finally the effect of foreign gas will be investigated through more complex air mixtures to obtain a complete calibration network. (authors)

  12. Poly(3-hexylthiophene)/multiwalled carbon hybrid coaxial nanotubes: nanoscale rectification and photovoltaic characteristics.

    Science.gov (United States)

    Kim, Kihyun; Shin, Ji Won; Lee, Yong Baek; Cho, Mi Yeon; Lee, Suk Ho; Park, Dong Hyuk; Jang, Dong Kyu; Lee, Cheol Jin; Joo, Jinsoo

    2010-07-27

    We fabricate hybrid coaxial nanotubes (NTs) of multiwalled carbon nanotubes (MWCNTs) coated with light-emitting poly(3-hexylthiophene) (P3HT). The p-type P3HT material with a thickness of approximately 20 nm is electrochemically deposited onto the surface of the MWCNT. The formation of hybrid coaxial NTs of the P3HT/MWCNT is confirmed by a transmission electron microscope, FT-IR, and Raman spectra. The optical and structural properties of the hybrid NTs are characterized using ultraviolet and visible absorption, Raman, and photoluminescence (PL) spectra where, it is shown that the PL intensity of the P3HT materials decreases after the hybridization with the MWCNTs. The current-voltage (I-V) characteristics of the outer P3HT single NT show the semiconducting behavior, while ohmic behavior is observed for the inner single MWCNT. The I-V characteristics of the hybrid junction between the outer P3HT NT and the inner MWCNT, for the hybrid single NT, exhibit the characteristics of a diode (i.e., rectification), whose efficiency is clearly enhanced with light irradiation. The rectification effect of the hybrid single NT has been analyzed in terms of charge tunneling models. The quasi-photovoltaic effect is also observed at low bias for the P3HT/MWCNT hybrid single NT.

  13. From hybrid swarms to swarms of hybrids

    Science.gov (United States)

    Stohlgren, Thomas J.; Szalanski, Allen L; Gaskin, John F.; Young, Nicholas E.; West, Amanda; Jarnevich, Catherine S.; Tripodi, Amber

    2014-01-01

    Science has shown that the introgression or hybridization of modern humans (Homo sapiens) with Neanderthals up to 40,000 YBP may have led to the swarm of modern humans on earth. However, there is little doubt that modern trade and transportation in support of the humans has continued to introduce additional species, genotypes, and hybrids to every country on the globe. We assessed the utility of species distributions modeling of genotypes to assess the risk of current and future invaders. We evaluated 93 locations of the genus Tamarix for which genetic data were available. Maxent models of habitat suitability showed that the hybrid, T. ramosissima x T. chinensis, was slightly greater than the parent taxa (AUCs > 0.83). General linear models of Africanized honey bees, a hybrid cross of Tanzanian Apis mellifera scutellata and a variety of European honey bee including A. m. ligustica, showed that the Africanized bees (AUC = 0.81) may be displacing European honey bees (AUC > 0.76) over large areas of the southwestern U.S. More important, Maxent modeling of sub-populations (A1 and A26 mitotypes based on mDNA) could be accurately modeled (AUC > 0.9), and they responded differently to environmental drivers. This suggests that rapid evolutionary change may be underway in the Africanized bees, allowing the bees to spread into new areas and extending their total range. Protecting native species and ecosystems may benefit from risk maps of harmful invasive species, hybrids, and genotypes.

  14. Determination of the Mechanical Properties of Rubber by FT-NIR

    OpenAIRE

    Pornprasit, Rattapol; Pornprasit, Philaiwan; Boonma, Pruet; Natwichai, Juggapong

    2016-01-01

    Mechanical tests, for example, tensile and hardness tests, are usually used to evaluate the properties of rubber materials. In this work, mechanical properties of selected rubber materials, that is, natural rubber (NR), styrene butadiene rubber (SBR), nitrile butadiene rubber (NBR), and ethylene propylene diene monomer (EPDM), were evaluated using a near infrared (NIR) spectroscopy technique. Here, NR/NBR and NR/EPDM blends were first prepared. All of the samples were then scanned using a FT-...

  15. Unlocking Ft: Modeling thermodynamic controls and isotope fractionation factors in nutrient limited environments

    Science.gov (United States)

    Druhan, J. L.; Giannetta, M.; Sanford, R. A.

    2017-12-01

    In recent years, reactive transport principles have expanded from early applications, largely based in contaminant hydrology, to a wide range of biologically mediated redox environments including marine sedimentary diagenesis, terrestrial metal ore deposits, soils, and critical zone weathering profiles. A common observation across this diversity of systems is that they often function under energetically limited conditions in comparison to those typical of contaminated aquifers subject to engineered remediation techniques. As a result, the kinetic rate expressions traditionally employed within reactive transport frameworks to simulate microbially mediated redox transformations have required modification. This was recognized in a series of seminal papers by Jin and Bethke (2005, 2007) in which the authors expanded upon a Monod rate law to include a thermodynamic potential factor `Ft' which exerts a limitation on the overall rate based on the thermodynamic driving force of the electron transfer reaction. This new rate expression is now commonly implemented within many of the major reactive transport software packages, though appropriate application has yet to be thoroughly demonstrated. Notably, the characteristically large partitioning of stable isotopes during microbially mediated reactions, which is extensively utilized to identify and quantify these redox transformations, has yet to be simulated under conditions in which the Ft term may be expected to exert a significant mass dependent influence. Here, we develop a series of simplified simulations for the microbially mediated reduction of sulfate based on the datasets reported by Jin and Bethke, and apply appropriate mass-bias within the Ft term to consider the extent to which the resulting isotopic fractionation is consistent with that observed in energetically limited systems. We show that the Ft term can exert a significant influence on the observed fractionation factor under common environmental conditions

  16. S. Afr. J, Anim. Sci 4, 55-60(1974) EVIDENCE FOR A FT ...

    African Journals Online (AJOL)

    Sci 4, 55-60(1974). EVIDENCE FOR A FT,JNCTIONAL ROLE OF THE PINEAL IN BOVINES. M.lf{.M. llryes, B.K. Knight and R.B. Symington. RreiptofnSr.e.T3. Deprtment of Amtomy, Univasity of Rhodesh, &lisbury, Rhodesia. ONOIIIMING;. BEWYSE VIR 'N .FI,,NKSIONELE ROL VAN DIE EPIFISE TN DIE BEES. Dat die epifisc ...

  17. Preparation of an amide group-connected graphene-polyaniline nanofiber hybrid and its application in supercapacitors.

    Science.gov (United States)

    Jianhua, Liu; Junwei, An; Yecheng, Zhou; Yuxiao, Ma; Mengliu, Li; Mei, Yu; Songmei, Li

    2012-06-27

    Polyaniline (PANI) nanofiber is grafted onto graphene to obtain a novel graphene-polyaniline (GP) hybrid. Graphene is activated using SOCl2 and reacts with PANI to form an amide group that intimately connects graphene and PANI. The existence of the amide group and its anchoring effect in the GP hybrid are confirmed and characterized by SEM, TEM, FT-IR, Raman, XPS and quantum chemistry analyses. Electrochemical tests reveal that the GP hybrid has high capacitance performances of 579.8 and 361.9 F g(-1) at current densities of 0.3 and 1 A g(-1). These values indicate superiority to materials interacted by van der Waals force. Long-term charge/discharge tests at high current densities show that the GP hybrid preserves 96% of its initial capacitance, demonstrating good electrochemical stability. The improved electrochemical performance suggests promising application of the GP hybrid in high-performance supercapacitors.

  18. Can f(T) gravity theories mimic ΛCDM cosmic history

    Energy Technology Data Exchange (ETDEWEB)

    Setare, M.R.; Mohammadipour, N., E-mail: rezakord@ipm.ir, E-mail: N.Mohammadipour@uok.ac.ir [Department of Science, University of Kurdistan, Sanandaj (Iran, Islamic Republic of)

    2013-01-01

    Recently the teleparallel Lagrangian density described by the torsion scalar T has been extended to a function of T. The f(T) modified teleparallel gravity has been proposed as the natural gravitational alternative for dark energy to explain the late time acceleration of the universe. In order to reconstruct the function f(T) by demanding a background ΛCDM cosmology we assume that, (i) the background cosmic history provided by the flat ΛCDM (the radiation ere with ω{sub eff} = (1/3), matter and de Sitter eras with ω{sub eff} = 0 and ω{sub eff} = −1, respectively) (ii) the radiation dominate in the radiation era with Ω{sub 0r} = 1 and the matter dominate during the matter phases when Ω{sub 0m} = 1. We find the cosmological dynamical system which can obey the ΛCDM cosmic history. In each era, we find a critical lines that, the radiation dominated and the matter dominated are one points of them in the radiation and matter phases, respectively. Also, we drive the cosmologically viability condition for these models. We investigate the stability condition with respect to the homogeneous scalar perturbations in each era and we obtain the stability conditions for the fixed points in each eras. Finally, we reconstruct the function f(T) which mimics cosmic expansion history.

  19. Molecular orientation in aligned electrospun polyimide nanofibers by polarized FT-IR spectroscopy.

    Science.gov (United States)

    Yang, Haoqi; Jiang, Shaohua; Fang, Hong; Hu, Xiaowu; Duan, Gaigai; Hou, Haoqing

    2018-07-05

    Quantitative explanation on the improved mechanical properties of aligned electrospun polyimide (PI) nanofibers as the increased imidization temperatures is highly required. In this work, polarized FT-IR spectroscopy is applied to solve this problem. Based on the polarized FT-IR spectroscopy and the molecular model in the fibers, the length of the repeat unit of PI molecule, the angle between the fiber axis and the symmetric stretching direction of carbonyl group on the imide ring, and the angle between the PI molecular axis and fiber axis are all investigated. The Mark-Howink equation is used to calculate the number-average molar mass of PI molecules. The orientation states of PI molecules in the electrospun nanofibers are studied from the number-average molar mass of PI molecules and the average fiber diameter. Quantitative analysis of the orientation factor of PI molecules in the electrospun nanofibers is performed by polarized FT-IR spectroscopy. Copyright © 2018 Elsevier B.V. All rights reserved.

  20. Concepts for the assay of unbound thyroxine (FT4) and thyroxine binding globulin (TBG)

    International Nuclear Information System (INIS)

    Odstrchel, G.; Hertl, W.; Ward, F.B.; Travis, K.; Lindner, R.E.; Mason, R.D.

    1977-01-01

    Two new concepts for the assay of thyroid related substances are presented. One assay (FT 4 ) is based on a kinetic measurement of T 4 as it desorbs from binder proteins onto solid-phase T 4 antibody. This reaction can be described by a second order rate equation; r = k (IMA) (FT 4 ). The assay is rapid (2 hours) and gives good agreement (sigma = 0.92) with equilibrium dialysis and a normal range of 0.9 - 2.3 ng/dl. This assay uses a small sample size (25 μl) and is unaffected by drugs such as aspirin and dilantin. Pregnant and estrogen treated women gave normal FT 4 values. A new method for the measurement of functionally active TEG is also presented. In this case the labeled T 4 is partitioned between bovine serum albumin and the patient's samples. The complex is then removed from solution by solid-phase anti-TBG. A curve remiscent of an immunoradiometric assay is obtained. The assay has a sensitivity of 4 μg/ml and is unaffected by aspirin, dilantin or the patient's T 4 concentrations. Correlation with 'rocket' electrophoresis is 0.90. The normal range was 20 +- 7 μg/ml with pregnant women giving values greater than 30 μg/ml. Five hereditary deficient patients gave a value equivalent to zero TBG concentration. (orig.) [de

  1. Hand dryer noise in public restrooms exceeds 80 dBA at 10 ft (3 m

    Directory of Open Access Journals (Sweden)

    Shari Salzhauer Berkowitz

    2015-01-01

    Full Text Available High airflow hand dryers are found in many public restrooms today. These dryers offer quick and clean hand drying, and are seen as being an environment-friendly alternative to paper towels. However, many new hand dryers are loud, exposing individuals using the facilities as well as those employees who clean the facilities to potentially dangerous noise. Prolonged exposure to high levels of occupational noise can cause damage to hair cells in the cochlea, resulting in varying degrees of noise-induced hearing loss. This study examined the intensity (in dBA of the noise produced by the air dryers in campus restrooms. Hand dryer peak and average noise was measured with a sound level meter at 2.5 ft, 5 ft, and 10 ft from the dryer. Noise measurements did not decrease as predicted by the inverse-square law, probably because of the reverberative surfaces found in the restrooms. The small sample of hand dryers tested was mostly found to be producing more noise than the manufacturer claimed they would; indeed, none of the dryers would be safe for an 8-h workday exposure. While hand dryers do reduce paper trash, they pose as a different sort of hazard to our environment and population.

  2. Monitoring wine aging with Fourier transform infrared spectroscopy (FT-IR

    Directory of Open Access Journals (Sweden)

    Basalekou Marianthi

    2015-01-01

    Full Text Available Oak wood has commonly been used in wine aging but recently other wood types such as Acacia and Chestnut, have attracted the interest of the researchers due to their possible positive contribution to wine quality. However, only the use of oak and chestnut woods is approved by the International Enological Codex of the International Organisation of Vine and Wine. In this study Fourier Transform (FT-mid-infrared spectroscopy combined with Discriminant Analysis was used to differentiate wines aged in barrels made from French oak, American oak, Acacia and Chestnut and in tanks with oak chips, over a period of 12 months. Two red (Mandilaria, Kotsifali and two white (Vilana, Dafni native Greek grape varieties where used to produce four wines. The Fourier Transform Infrared (FT-IR spectra of the samples were recorded on a Zinc Selenide (ZnSe window after incubation at 40 °C for 30 min. A complete differentiation of the samples according to both the type of wood used and the contact time was achieved based on their FT-IR spectra.

  3. New observational constraints on f(T) cosmology from radio quasars

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Jing-Zhao; Cao, Shuo; Zhu, Zong-Hong [Beijing Normal University, Department of Astronomy, Beijing (China); Biesiada, Marek; Zheng, Xiaogang [Beijing Normal University, Department of Astronomy, Beijing (China); University of Silesia, Department of Astrophysics and Cosmology, Institute of Physics, Katowice (Poland)

    2017-08-15

    Using a new recently compiled milliarcsecond compact radio data set of 120 intermediate-luminosity quasars in the redshift range 0.46 < z < 2.76, whose statistical linear sizes show negligible dependence on redshifts and intrinsic luminosity and thus represent standard rulers in cosmology, we constrain three viable and most popular f(T) gravity models, where T is the torsion scalar in teleparallel gravity. Our analysis reveals that constraining power of the quasars data (N = 120) is comparable to the Union2.1 SN Ia data (N = 580) for all three f(T) models. Together with other standard ruler probes such as cosmic microwave background and baryon acoustic oscillation distance measurements, the present value of the matter density parameter Ω{sub m} obtained by quasars is much larger than that derived from other observations. For one of the models considered (f{sub 1}CDM) a small but noticeable deviation from ΛCDM cosmology is present, while in the framework of f{sub 3}CDM the effective equation of state may cross the phantom divide line at lower redshifts. These results indicate that intermediate-luminosity quasars could provide an effective observational probe comparable to SN Ia at much higher redshifts, and f(T) gravity is a reasonable candidate for the modified gravity theory. (orig.)

  4. FY17 Accomplishments - Testing Facilities and Capabilities at SWiFT, SNL

    Energy Technology Data Exchange (ETDEWEB)

    Berg, Jonathan Charles [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-10-01

    The Scaled Wind Farm Technologies (SWiFT) facility operated by Sandia National Laboratories (SNL) has, in support of the Atmosphere to electrons (A2e) research program, acquired measurements of wind turbine wake dynamics under various atmospheric conditions and while interacting with a downstream wind turbine. SNL researchers, in collaboration with National Renewable Energy Laboratory (NREL) researchers, installed a customized LIDAR system created by the Technical University of Denmark (DTU) in one of the SWiFT wind turbines (Figure 1) and operated that turbine with intentional yaw-versus-winddirection misalignment to study the behavior of the turbine wake under numerous combinations of atmospheric conditions and turbine yaw offsets. The DTU-customized LIDAR provided detailed measurements of the wake’s shape and location at many distances downwind of the turbine (Figure 2). These measurements will benefit wind energy researchers looking to understand wind turbine wake behavior and improve modeling and simulation of wake dynamics, including the “wake steering” affect that is observed when turbine yaw offset is controlled. During the test campaign, two SWiFT wind turbines were operated at the same time to observe the influence of the turbines on each other as the wake of the upwind turbine was observed sweeping over and interacting with the downwind turbine.

  5. Software ion scan functions in analysis of glycomic and lipidomic MS/MS datasets.

    Science.gov (United States)

    Haramija, Marko

    2018-03-01

    Hardware ion scan functions unique to tandem mass spectrometry (MS/MS) mode of data acquisition, such as precursor ion scan (PIS) and neutral loss scan (NLS), are important for selective extraction of key structural data from complex MS/MS spectra. However, their software counterparts, software ion scan (SIS) functions, are still not regularly available. Software ion scan functions can be easily coded for additional functionalities, such as software multiple precursor ion scan, software no ion scan, and software variable ion scan functions. These are often necessary, since they allow more efficient analysis of complex MS/MS datasets, often encountered in glycomics and lipidomics. Software ion scan functions can be easily coded by using modern script languages and can be independent of instrument manufacturer. Here we demonstrate the utility of SIS functions on a medium-size glycomic MS/MS dataset. Knowledge of sample properties, as well as of diagnostic and conditional diagnostic ions crucial for data analysis, was needed. Based on the tables constructed with the output data from the SIS functions performed, a detailed analysis of a complex MS/MS glycomic dataset could be carried out in a quick, accurate, and efficient manner. Glycomic research is progressing slowly, and with respect to the MS experiments, one of the key obstacles for moving forward is the lack of appropriate bioinformatic tools necessary for fast analysis of glycomic MS/MS datasets. Adding novel SIS functionalities to the glycomic MS/MS toolbox has a potential to significantly speed up the glycomic data analysis process. Similar tools are useful for analysis of lipidomic MS/MS datasets as well, as will be discussed briefly. Copyright © 2017 John Wiley & Sons, Ltd.

  6. Characterization of prepared In2O3 thin films: The FT-IR, FT-Raman, UV-Visible investigation and optical analysis.

    Science.gov (United States)

    Panneerdoss, I Joseph; Jeyakumar, S Johnson; Ramalingam, S; Jothibas, M

    2015-08-05

    In this original work, the Indium oxide (In2O3) thin film is deposited cleanly on microscope glass substrate at different temperatures by spray pyrolysis technique. The physical properties of the films are characterized by XRD, SEM, AFM and AFM measurements. The spectroscopic investigation has been carried out on the results of FT-IR, FT-Raman and UV-Visible. XRD analysis exposed that the structural transformation of films from stoichiometric to non-stoichiometric orientation of the plane vice versa and also found that, the film is polycrystalline in nature having cubic crystal structure with a preferred grain orientation along (222) plane. SEM and AFM studies revealed that, the film with 0.1M at 500°C has spherical grains with uniform dimension. The complete vibrational analysis has been carried out and the optimized parameters are calculated using HF and DFT (CAM-B3LYP, B3LYP and B3PW91) methods with 3-21G(d,p) basis set. Furthermore, NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) technique. The molecular electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, molecular electrostatic potential energy (MEP) analysis and Polarizability first order hyperpolarizability calculations are performed by time dependent DFT (TD-DFT) approach. The energy excitation on electronic structure is investigated and the assignment of the absorption bands in the electronic spectra of steady compound is discussed. The calculated HOMO and LUMO energies showed the enhancement of energy gap by the addition of substitutions with the base molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) at different temperatures are calculated and interpreted in gas phase. Crown Copyright © 2015. Published by Elsevier B.V. All rights reserved.

  7. FT-IR, FT-Raman, NMR studies and ab initio-HF, DFT-B3LYP vibrational analysis of 4-chloro-2-fluoroaniline.

    Science.gov (United States)

    Arivazhagan, M; Anitha Rexalin, D

    2012-10-01

    The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 4-chloro-2-fluoroaniline (CFA) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of ab initio and density functional theory (DFT) methods. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability (β(0)) of this novel molecular system and related properties (β, α(0) and Δα) of CFA are calculated using B3LYP/6-311++G(d,p) and HF/6-311++G(d,p) methods on the finite-field approach. The calculated results also show that the CFA molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The result confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The HOMO-LUMO energies UV-vis spectral analysis and MEP are performed by B3LYP/6-311++G(d,p) approach. A detailed interpretation of the infrared and Raman spectra of CFA is also reported based on total energy distribution (TED). The difference between the observed and scaled wave number values of the most of the fundamentals is very small. Copyright © 2012 Elsevier B.V. All rights reserved.

  8. The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory.

    Science.gov (United States)

    Karabacak, Mehmet; Calisir, Zuhre; Kurt, Mustafa; Kose, Etem; Atac, Ahmet

    2016-01-15

    In this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1) (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. ((1))H and ((13))C nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The structural and spectroscopic data of the molecule are obtained for two possible isomers (S1 and S2) from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes. ((1))H and ((13))C NMR chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies, are performed by time-dependent density functional theory (TD-DFT). Total and partial density of state and overlap population density of state diagrams analysis are presented for E-6-ClN molecule. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential, and thermodynamic features are performed. In addition to these, reduced density gradient of the molecule is performed and discussed. As a conclusion, the calculated results are compared with the experimental spectra of the title compound. The results of the calculations are applied to simulate the vibrational spectra of the molecule, which show excellent agreement with the observed ones. The theoretical and tentative results will give us a detailed description of the structural and physicochemical properties of the molecule. Natural bond orbital analysis is done to have more information stability of the molecule arising from charge delocalization, and to reveal the information regarding charge transfer within the molecules. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. Spectroscopic [FT-IR and FT-Raman] and theoretical [UV-Visible and NMR] analysis on α-Methylstyrene by DFT calculations.

    Science.gov (United States)

    Karthikeyan, N; Joseph Prince, J; Ramalingam, S; Periandy, S

    2015-05-15

    In the present research work, the FT-IR, FT-Raman and (13)C and (1)H NMR spectra of the α-Methylstyrene were recorded. The observed fundamental frequencies in finger print as well as functional group regions were assigned according to their uniqueness region. The Gaussian computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The impact of the presence of vinyl group in phenyl structure of the compound is investigated. The modified vibrational pattern of the molecule associated vinyl group was analyzed. Moreover, (13)C NMR and (1)H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed. Crown Copyright © 2015. Published by Elsevier B.V. All rights reserved.

  10. Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

    Science.gov (United States)

    Sinha, Leena; Karabacak, Mehmet; Narayan, V.; Cinar, Mehmet; Prasad, Onkar

    2013-05-01

    Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated.

  11. An improved method of sample preparation on AnchorChip targets for MALDI-MS and MS/MS and its application in the liver proteome project

    DEFF Research Database (Denmark)

    Zhang, Xumin; Shi, Liang; Shu, Shaokung

    2007-01-01

    An improved method for sample preparation for MALDI-MS and MS/MS using AnchorChip targets is presented. The method, termed the SMW method (sample, matrix wash), results in better sensitivity for peptide mass fingerprinting as well as for sequencing by MS/MS than previously published methods. The ...

  12. Hybridization in geese

    NARCIS (Netherlands)

    Ottenburghs, Jente; Hooft, van Pim; Wieren, van Sipke E.; Ydenberg, Ronald C.; Prins, Herbert H.T.

    2016-01-01

    The high incidence of hybridization in waterfowl (ducks, geese and swans) makes this bird group an excellent study system to answer questions related to the evolution and maintenance of species boundaries. However, knowledge on waterfowl hybridization is biased towards ducks, with a large

  13. Mirror hybrid reactor studies

    International Nuclear Information System (INIS)

    Bender, D.J.

    1978-01-01

    The hybrid reactor studies are reviewed. The optimization of the point design and work on a reference design are described. The status of the nuclear analysis of fast spectrum blankets, systems studies for fissile fuel producing hybrid reactor, and the mechanical design of the machine are reviewed

  14. Hybrid Universities in Malaysia

    Science.gov (United States)

    Lee, Molly; Wan, Chang Da; Sirat, Morshidi

    2017-01-01

    Are Asian universities different from those in Western countries? Premised on the hypothesis that Asian universities are different because of hybridization between Western academic models and local traditional cultures, this paper investigates the hybrid characteristics in Malaysian universities resulting from interaction between contemporary…

  15. Cardiac hybrid imaging

    Energy Technology Data Exchange (ETDEWEB)

    Gaemperli, Oliver [University Hospital Zurich, Cardiac Imaging, Zurich (Switzerland); University Hospital Zurich, Nuclear Cardiology, Cardiovascular Center, Zurich (Switzerland); Kaufmann, Philipp A. [University Hospital Zurich, Cardiac Imaging, Zurich (Switzerland); Alkadhi, Hatem [University Hospital Zurich, Institute of Diagnostic and Interventional Radiology, Zurich (Switzerland)

    2014-05-15

    Hybrid cardiac single photon emission computed tomography (SPECT)/CT imaging allows combined assessment of anatomical and functional aspects of cardiac disease. In coronary artery disease (CAD), hybrid SPECT/CT imaging allows detection of coronary artery stenosis and myocardial perfusion abnormalities. The clinical value of hybrid imaging has been documented in several subsets of patients. In selected groups of patients, hybrid imaging improves the diagnostic accuracy to detect CAD compared to the single imaging techniques. Additionally, this approach facilitates functional interrogation of coronary stenoses and guidance with regard to revascularization procedures. Moreover, the anatomical information obtained from CT coronary angiography or coronary artery calcium scores (CACS) adds prognostic information over perfusion data from SPECT. The use of cardiac hybrid imaging has been favoured by the dissemination of dedicated hybrid systems and the release of dedicated image fusion software, which allow simple patient throughput for hybrid SPECT/CT studies. Further technological improvements such as more efficient detector technology to allow for low-radiation protocols, ultra-fast image acquisition and improved low-noise image reconstruction algorithms will be instrumental to further promote hybrid SPECT/CT in research and clinical practice. (orig.)

  16. Hybrid job shop scheduling

    NARCIS (Netherlands)

    Schutten, Johannes M.J.

    1995-01-01

    We consider the problem of scheduling jobs in a hybrid job shop. We use the term 'hybrid' to indicate that we consider a lot of extensions of the classic job shop, such as transportation times, multiple resources, and setup times. The Shifting Bottleneck procedure can be generalized to deal with

  17. Hybrid Shipboard Microgrids

    DEFF Research Database (Denmark)

    Othman @ Marzuki, Muzaidi Bin; Anvari-Moghaddam, Amjad; Guerrero, Josep M.

    2017-01-01

    Strict regulation on emissions of air pollutants imposed by the maritime authorities has led to the introduction of hybrid microgrids to the shipboard power systems (SPSs) which acts toward energy efficient ships with less pollution. A hybrid energy system can include different means of generation...

  18. Hybrid intelligent engineering systems

    CERN Document Server

    Jain, L C; Adelaide, Australia University of

    1997-01-01

    This book on hybrid intelligent engineering systems is unique, in the sense that it presents the integration of expert systems, neural networks, fuzzy systems, genetic algorithms, and chaos engineering. It shows that these new techniques enhance the capabilities of one another. A number of hybrid systems for solving engineering problems are presented.

  19. Editorial: Hybrid Systems

    DEFF Research Database (Denmark)

    Olderog, Ernst-Rüdiger; Ravn, Anders Peter

    2007-01-01

    An introduction to three papers in a special issue on Hybrid Systems. These paper were first presented at an IFIP WG 2.2 meeting in Skagen 2005.......An introduction to three papers in a special issue on Hybrid Systems. These paper were first presented at an IFIP WG 2.2 meeting in Skagen 2005....

  20. Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction.

    Science.gov (United States)

    Boiteau, Rene M; Hoyt, David W; Nicora, Carrie D; Kinmonth-Schultz, Hannah A; Ward, Joy K; Bingol, Kerem

    2018-01-17

    We introduce a cheminformatics approach that combines highly selective and orthogonal structure elucidation parameters; accurate mass, MS/MS (MS²), and NMR into a single analysis platform to accurately identify unknown metabolites in untargeted studies. The approach starts with an unknown LC-MS feature, and then combines the experimental MS/MS and NMR information of the unknown to effectively filter out the false positive candidate structures based on their predicted MS/MS and NMR spectra. We demonstrate the approach on a model mixture, and then we identify an uncatalogued secondary metabolite in Arabidopsis thaliana . The NMR/MS² approach is well suited to the discovery of new metabolites in plant extracts, microbes, soils, dissolved organic matter, food extracts, biofuels, and biomedical samples, facilitating the identification of metabolites that are not present in experimental NMR and MS metabolomics databases.