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Rapid Communications in Mass Spectrometry: RCM

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https://www.readbyqxmd.com/read/28097710/comparative-evaluation-of-label-free-quantification-methods-for-shotgun-proteomics
#1
Julia A Bubis, Lev I Levitsky, Mark V Ivanov, Irina A Tarasova, Mikhail V Gorshkov
RATIONALE: Label-free quantification (LFQ) is a popular strategy for shotgun proteomics. A variety of LFQ algorithms have been developed recently. However, a comprehensive comparison of the most commonly used LFQ methods is still rare, in part due to a lack of clear metrics for their evaluation and an annotated and quantitatively well-characterized data set. METHODS: Five LFQ methods were compared: spectral counting based algorithms SIN , emPAI, and NSAF, and approaches relying on the extracted ion chromatogram (XIC) intensities, MaxLFQ and Quanti...
January 18, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28093819/investigation-of-the-quasi-simultaneous-arrival-qsa-effect-on-a-cameca-ims-7f-geo
#2
Clive Jones, David A Fike, Paula Peres
RATIONALE: IMS 7f-GEO isotope ratio applications increasingly involve analyses (e.g., S(-) or O(-) isotopes, coupled with primary ion currents < 30 pA) for which quasi-simultaneous arrival (QSA) could compromise precision and accuracy of data. QSA and associated correction have been widely investigated for the CAMECA NanoSIMS instruments, but not for the IMS series. METHODS: Sulfur and oxygen isotopic ratio experiments were performed using an electron multiplier (EM) detector, employing Cs(+) primary ion currents of 1, 2, 5 and 11...
January 17, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28085216/simultaneous-determination-of-volatile-organic-compounds-vocs-with-a-wide-range-of-polarities-in-urine-by-headspace-solid-phase-microextraction-hs-spme-coupled-to-gas-chromatography-mass-spectrometry
#3
Han-Na Song, Chong Hyeak Kim, Won-Yong Lee, Sung-Hee Cho
RATIONALE: Volatile organic compounds (VOCs) are ubiquitous environmental pollutants that have a high vapor pressure at room temperature. Some VOCs have been classified as carcinogenic to humans by the International Agency for Research on Cancer (IARC), because they can bind to DNA and cause cell mutations. Therefore, monitoring of VOCs in human urine is very important to evaluate the correlation between exposure to VOCs and human disease. METHODS: We have developed an improved analytical method for the simultaneous determination of VOCs with a wide range of polarities in human urine samples by headspace solid-phase microextraction (HS SPME) coupled to gas chromatography-mass spectrometry (GC/MS)...
January 13, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28075041/engineering-matrix-free-laser-desorption-ionization-mass-spectrometry-using-glancing-angle-deposition-films
#4
Reshma Singh, Louis W Bezuidenhout, Abebaw Jemere, Zhen Wang, Michael Brett, D Jed Harrison
Thin, nanoporous films fabricated using Glancing Angle Deposition (GLAD) technology are demonstrated for solid matrix laser desorption ionization mass spectrometry (SMALDI-MS). GLAD allows facile engineering of naonporosity, film thickness, post alignment, and material composition, as demonstrated here by the fabrication of Co-GLAD and Si-GLAD films for SMALDI, and by exploration of the SMALDI performance as a function of thickness, post density, and angle of the post relative to surface normal. GLAD films were prepared by electron beam evaporation onto silicon substrates, using steep angles of incidence for the vacuum deposition, with computer controlled substrate rotation...
January 11, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28072489/development-and-application-of-sub-2%C3%A2-%C3%A2%C2%B5m-particle-co2-based-chromatography-coupled-to-mass-spectrometry-for-comprehensive-analysis-of-lipids-in-cottonseed-extracts
#5
Carolina Salazar, Michael D Jones, Drew Sturtevant, Patrick J Horn, Janna Crossley, Khadiza Zaman, Kent D Chapman, Mark Wrona, Giorgis Isaac, Norman Smith, Vladimir Shulaev
RATIONALE: Refined cottonseed oil has widespread applications in the food and chemical industries. Although the major lipids comprising cottonseed oil (triacylglycerols) are well known, there are many diverse lipid species in cotton seeds that occur at much lower levels and have important nutritional or anti-nutritional properties. METHODS: The lipid technical samples were prepared in chloroform. The biological samples were extracted using a mixture of isopropanol:chloroform:H2 O (2:1:0...
January 10, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28072488/the-influence-of-memory-sample-size-effects-and-filter-paper-material-on-online-laser-based-plant-and-soil-water-isotope-measurements
#6
Jiangpeng Cui, Lide Tian, Cynthia Gerlein-Safdi, Dongmei Qu
RATIONALE: The recent development of isotope ratio infrared spectroscopy (IRIS) was quickly followed by the addition of online extraction and analysis systems, making it faster and easier to measure soil and plant water isotopes. However, memory and sample size effects limit the efficiency and accuracy of these new setups. In response, this study presents a scheme dedicated to estimating and eliminating these two effects. METHODS: Memory effect was determined by injecting two standard waters alternately...
January 10, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28063248/interactive-van-krevelen-diagrams-advanced-visualization-of-mass-spectrometry-data-of-complex-mixtures
#7
LETTER
William Kew, John W T Blackburn, David J Clarke, Dušan Uhrín
No abstract text is available yet for this article.
January 7, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28063236/reconstruction-of-travel-history-using-coupled-%C3%AE-18-o-and-87-sr-86-sr-measurements-of-hair
#8
Thuan H Chau, Brett J Tipple, Lihai Hu, Diego P Fernandez, Thure E Cerling, James R Ehleringer, Lesley A Chesson
RATIONALE: Oxygen isotope ratios (δ(18) O values) of hair largely reflect features of regional hydrology while strontium isotope ratios ((87) Sr/(86) Sr) are thought to reflect bedrock geology; combination of both isotope signatures may provide greater capacity for determining provenance and reconstructing travel history of an organism. To test this hypothesis, we compared the O-Sr isotope profiles of hair from domestic horses with known residency histories. METHODS: Tail hairs were collected from a pair of horses pastured together for a period of 16 months, one of which lived in a different location for the 8 months prior...
January 7, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28063187/characterization-of-degradation-products-of-silodosin-under-stress-conditions-by-liquid-chromatography-ftms
#9
Sukanya Pandeti, T Narender, S Prabhakar, Reddy Jagadeswar Thota
RATIONALE: Silodosin (SDN) is a novel α1 -adrenoceptor antagonist in the treatment of benign prostatic hyperplasia (BPH). The presence of degradation products in a drug affects not only the quality, but also the safety and efficacy of drug formulation. Thus, it is essential to develop an efficient analytical method which could be useful to selectively separate, identify and characterise of all possible degradation products of SDN is mandatory in drug development processes. METHODS: SDN was subjected to forced degradation under hydrolytic (acid, base and neutral), oxidative, photolytic and thermal stress conditions...
January 6, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28044413/identification-of-metabolites-of-palmatine-in-rats-after-oral-administration-using-ultra-high-performance-liquid-chromatography-quadrupole-time-of-flight-mass-spectrometry
#10
Kun Wang, Liwei Chai, Liqin Ding, Feng Qiu
RATIONALE: Palmatine (PAL), a protopalmatine alkaloid, is an active constituent in a number of medicinal plants. In order to obtain a comprehensive and systematic metabolic profile of PAL, we investigated its metabolites in plasma, liver tissue, bile, urine, and feces samples after intragastrical administration to sprague-dawly rats with a dose of 100 mg/kg/day. METHODS: In this study, a rapid and sensitive method by ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC/Q-TOF/MS), and metabolynx(TM) software with mass defect filter (MDF) technique was developed for screening and identification of the metabolites...
January 3, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28040883/simultaneous-structural-identification-of-diacylglyceryl-n-trimethylhomoserine-dgts-anddiaclyglyceryl-hydroxymethyl-n-n-n-trimethyl-%C3%AE-alanine-dgta-in-microalgae-using-dual-li-h-adduct-ion-mode-by-ultraperformance-liquid-chromatography-quadrupole-time-of-flight
#11
Yanrong Li, Yamin Lou, Tong Mu, Jilin Xu, Chengxu Zhou, Xiaojun Yan
RATIONALE: Diacylgycerol-N-trimethylhomoserine (DGTS) and diacylglyceryl-hydroxymethyl-N,N,N-trimethyl-β-alanine (DGTA) are structural isomers, and they are the most commonly described betaine lipids in microalgae. The structural differentiation and precise identification of DGTS and DGTA in microalgae need to be established during mass spectrometry analysis. METHODS: Total lipid was extracted from Amphora sp. with CHCl3 /CH3 OH (1:1, v/v). The qualitative analysis of DGTS and DGTA in Amphora sp...
January 1, 2017: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28035726/speciation-of-uranium-mandelic-acid-complexes-using-electrospray-ionization-mass-spectrometry-and-density-functional-theory
#12
Pranaw Kumar, P G Jaison, V M Telmore, Biswajit Sadhu, Mahesh Sundararajan
RATIONALE: Mandelic acid is a complexing agent employed for the liquid chromatographic separation of actinides. However, the types of species and the structural details of the uranyl-mandelate complexes are still unknown. Understanding the nature of these complex species would provide better insight into the mechanism of their separation in liquid chromatography. METHOD: Formation of different species of the uranyl ion (UO2 ) with mandelic acid was studied using electrospray ionization mass spectrometry (ESI-MS) with a quadrupole-time of flight analyzer...
December 30, 2016: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28035719/analysis-of-soluble-components-in-coals-and-interpretations-for-the-complex-mass-spectra
#13
Xing Fan, Ya-Ru Yu, Jun-Liu Xia, Yun-Peng Zhao, Jing-Pei Cao, Yao Lu, Xiao-Ming Yue, Teng-Gao Zhu, Xian-Yong Wei, Jin-Li Lu
RATIONALE: The deduction of useful information from the mass spectra of complex mixture like coal remains difficult, which limits the clean and efficient utilization of coal. It is necessary to explore the data interpretation methods for mass spectra and visualizing the analytical data of coal for industrial utilization such as feedstock selection. METHODS: Coal sample and methanol were mixed and heated to 310 °C and kept at the temperature for 2 h. The solvent was under supercritical state at 310 °C and the solubility for solid mixture increased...
December 30, 2016: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28024164/no-influence-of-co2-on-stable-isotope-analyses-of-soil-waters-with-oa-icos
#14
Matthias Sprenger, Doerthe Tetzlaff, Chris Soulsby
RATIONALE: It was recently shown that the presence of CO2 affects the stable isotope (δ(2) H and δ(18) O values) analysis of water vapor via Wavelength-Scanned Cavity Ring Down Spectroscopy. Here we test how much CO2 is emitted from soil samples and if the CO2 in the headspace influences the isotope analysis with the direct equilibration method by Off-Axis Integrated Cavity Output Spectroscopy (OA-ICOS). METHODS: The headspace above different amounts of sparkling water was sampled, and its stable isotopic composition (δ(2) H and δ(18) O values) measured by direct equilibration and its CO2 concentration by gas chromatography...
December 26, 2016: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28010043/an-efficient-data-filtering-strategy-for-easy-metabolite-detection-from-the-direct-analysis-of-a-biological-fluid-using-fourier-transform-mass-spectrometry
#15
Estelle Rathahao-Paris, Sandra Alves, Laurent Debrauwer, Jean-Pierre Cravedi, Alain Paris
RATIONALE: High throughput analyses require an overall analytical workflow including robust and high speed technical platform but also dedicated data processing tools able to extract the relevant information. This work aimed at evaluating post-acquisition data mining tools for selective extraction of metabolite species from direct introduction high resolution mass spectrometry data. METHODS: Investigations were performed on spectral data in which seven metabolites of vinclozolin, a dicarboximide fungicide containing two chloride atoms, were previously manually identified...
December 23, 2016: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28010034/characterization-of-crude-oil-asphaltenes-by-coupling-size-exclusion-chromatography-directly-to-an-ultrahigh-resolution-mass-spectrometer
#16
Thierry Ghislain, Lilla Molnarne Guricza, Wolfgang Schrader
RATIONALE: Fossil fuels are one of the most important energy resources until new sustainable materials will be available. To optimize the upgrading processes of these materials characterization of the remaining heavy materials is of great importance. METHODS: Asphaltenes are the most difficult fraction of crude oil to process due to the limited number of solvents in which they can be dissolved. Chromatographic separation methods need to consider the difficulties associated with these limitations...
December 23, 2016: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/28010033/performance-of-induction-module-cavity-ring-down-spectroscopy-im-crds-for-measuring-%C3%AE-18-o-and-%C3%AE-2-h-values-of-soil-stem-and-leaf-waters
#17
J E Johnson, L Hamann, D L Dettman, D Kim-Hak, S W Leavitt, R K Monson, S A Papuga
RATIONALE: Induction module cavity ring-down spectroscopy (IM-CRDS) has been proposed as a rapid and cost-effective alternative to cryogenic vacuum distillation (CVD) and isotope ratio mass spectrometry (IRMS) for the mesurement of δ(18) O and δ(2) H values in matrix-bound waters. In the current study, we characterized the performance of IM-CRDS relative to CVD and IRMS and investigated the mechanisms responsible for differences between the methods. METHODS: We collected a set of 75 soil, stem, and leaf water samples, and measured the δ(18) O and δ(2) H values of each sample with four techniques: CVD and IRMS, CVD and CRDS, CVD and IM-CRDS, and IM-CRDS alone...
December 23, 2016: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/27984667/optimization-of-on-line-hydrogen-stable-isotope-ratio-measurements-of-halogen-and-sulfur-bearing-organic-compounds-using-elemental-analyzer-chromium-high-temperature-conversion-isotope-ratio-mass-spectrometry-ea-cr-htc-irms
#18
Matthias Gehre, Julian Renpenning, Heike Geilmann, Haiping Qi, Tyler B Coplen, Steffen Kümmel, Natalija Ivdra, Willi A Brand, Arndt Schimmelmann
RATIONALE: Accurate hydrogen isotopic analysis of halogen- and sulfur-bearing organics has not been possible with traditional high-temperature conversion (HTC) because the formation of hydrogen-bearing reaction products other than molecular hydrogen (H2 ) is responsible for non-quantitative H2 -yields and possible hydrogen isotopic fractionation. Our previously introduced, new chromium-based EA-Cr/HTC-IRMS (Elemental Analyzer - Chromium/High Temperature Conversion - Isotope-Ratio Mass Spectrometry) technique focused primarily on nitrogen-bearing compounds...
December 16, 2016: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/27983765/selected-ion-flow-tube-study-of-the-reactions-of-h3-o-and-no-with-a-series-of-primary-alcohols-in-the-presence-of-water-vapour-in-support-of-sift-ms
#19
Patrik Spanel, Jan Žabka, Illya Zymak, David Smith
RATIONALE: Alcohols are often present in foods and other biological media, including exhaled breath, urine and cell culture headspace. For their analysis by SIFT-MS, the ion chemistry initiated by the reactions of the reagent ions H3 O(+) and NO(+) with alcohol molecules in the presence of water molecules needs to be understood and quantitatively described. METHODS: The reactions of H3 O(+) and NO(+) ions have been studied with the primary alcohols, methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol and 1-hexanol, under the conditions used for SIFT-MS analyses (1 Torr He; 0...
December 16, 2016: Rapid Communications in Mass Spectrometry: RCM
https://www.readbyqxmd.com/read/27958647/mass-spectrometric-study-of-thermodynamic-properties-in-the-gd2-o3-y2-o3-system-at-high-temperatures
#20
Eugene N Kablov, Valentina L Stolyarova, Sergey I Lopatin, Viktor A Vorozhtcov, Fedor N Karachevtsev, Yuriy I Folomeikin
RATIONALE: The Gd2 O3 -Y2 O3 system possesses a number of practical applications, one of the most important of them being production of casting molds for the gas turbine engine blades. The components of this system are often added to zirconia or hafnia to obtain high temperature ceramics which are used for development of thermal barrier coatings. However, Gd2 O3 and Y2 O3 are more volatile than zirconia or hafnia and may vaporize selectively during synthesis or usage of high temperature materials which may lead to changes in their physicochemical properties...
December 13, 2016: Rapid Communications in Mass Spectrometry: RCM
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