Composition of cometary particles collected during two periods of the Rosetta mission: multivariate evaluation of mass spectral data
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemometrics"
DOI: 10.1002/cem.3218
Abstract: The instrument COSIMA (COmetary Secondary Ion Mass Analyzer) onboard of the European Space Agency mission Rosetta collected and analyzed dust particles in the neighborhood of comet 67P/ChuryumovâGerasimenko. The chemical composition of the particle surfaces was… read more here.
Keywords: two periods; collected two; spectral data; mass ... See more keywords
Extending a Tandem Mass Spectral Library to Include MS2 Spectra of Fragment Ions Produced In-Source and MSn Spectra
Sign Up to like & getrecommendations! Published in 2017 at "Journal of The American Society for Mass Spectrometry"
DOI: 10.1007/s13361-017-1748-2
Abstract: AbstractTandem mass spectral library searching is finding increased use as an effective means of determining chemical identity in mass spectrometry-based omics studies. We previously reported on constructing a tandem mass spectral library that includes spectra… read more here.
Keywords: fragment ions; ms2 spectra; source; mass ... See more keywords
Mapping Lipid Fragmentation for Tailored Mass Spectral Libraries
Sign Up to like & getrecommendations! Published in 2019 at "Journal of The American Society for Mass Spectrometry"
DOI: 10.1007/s13361-018-02125-y
Abstract: AbstractLibraries of simulated lipid fragmentation spectra enable the identification of hundreds of unique lipids from complex lipid extracts, even when the corresponding lipid reference standards do not exist. Often, these in silico libraries are generated… read more here.
Keywords: mapping lipid; fragmentation tailored; tailored mass; fragmentation ... See more keywords
Controlling two-dimensional false discovery rates by combining two univariate multiple testing results with an application to mass spectral data
Sign Up to like & getrecommendations! Published in 2018 at "Chemometrics and Intelligent Laboratory Systems"
DOI: 10.1016/j.chemolab.2018.09.006
Abstract: Abstract Mass spectral data exhibit a small number of signals (true peaks) among many noisy observations (signals or true peaks) in a high-dimensional space. This unique aspect of mass spectral data necessitates solving the problem… read more here.
Keywords: spectral data; false discovery; procedure; two dimensional ... See more keywords
Rapid screening of 70 colorants in dyeable foods by using ultra-high-performance liquid chromatography-hybrid quadrupole-Orbitrap mass spectrometry with customized accurate-mass database and mass spectral library.
Sign Up to like & getrecommendations! Published in 2021 at "Food chemistry"
DOI: 10.1016/j.foodchem.2021.129643
Abstract: A rapid screening method of 70 colorants for regulatory control in dyeable foods was established using ultra-high-performance liquid chromatography-hybrid quadrupole-Orbitrap mass spectrometry (UHPLC-Q/Orbitrap MS) with customized accurate-mass database and mass spectral library. A rapid, high-throughput,… read more here.
Keywords: mass database; rapid screening; mass; dyeable foods ... See more keywords
A series of esters of diastereomeric menthols: Comprehensive mass spectral libraries and gas chromatographic data.
Sign Up to like & getrecommendations! Published in 2021 at "Food chemistry"
DOI: 10.1016/j.foodchem.2021.130130
Abstract: A comprehensive data collection of mass spectral and gas chromatographic data of a series of esters of diastereomeric menthols (menthol, isomenthol, neomenthol, and neoisomenthol), in total 150 chemical entities, obtained by GC-MS on commonly used… read more here.
Keywords: series esters; gas chromatographic; mass; esters diastereomeric ... See more keywords
De novo mass spectral data analysis of sulfur speciation in the reaction between GSNO and H2S: A sulfomic study using a Kendrick mass deficient approach
Sign Up to like & getrecommendations! Published in 2018 at "Free Radical Biology and Medicine"
DOI: 10.1016/j.freeradbiomed.2018.10.097
Abstract: An efficient method for mass spectral data analyses and visualization of sulfur speciation in the reaction between S- nitroso glutathione (GSNO) and hydrogen sulfide (H2S) based on Kendrick mass defect (KMD) methodology is described. KMD… read more here.
Keywords: spectral data; gsno h2s; mass; kendrick mass ... See more keywords
Investigation of the chemical compounds in Pheretima aspergillum (E. Perrier) using a combination of mass spectral molecular networking and unsupervised substructure annotation topic modeling together with in silico fragmentation prediction.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of pharmaceutical and biomedical analysis"
DOI: 10.1016/j.jpba.2020.113197
Abstract: Untargeted mass spectrometry analysis is one of the most challenging and meaningful steps in the rapid structural elucidation of the highly complex and diverse constituents of traditional Chinese medicine. Specifically, it is a laborious and… read more here.
Keywords: mass; pheretima aspergillum; mass spectral; molecular networking ... See more keywords
Resolving mass spectral overlaps in atom probe tomography by isotopic substitutions - case of TiSi15N.
Sign Up to like & getrecommendations! Published in 2018 at "Ultramicroscopy"
DOI: 10.1016/j.ultramic.2017.08.004
Abstract: Mass spectral overlaps in atom probe tomography (APT) analyses of complex compounds typically limit the identification of elements and microstructural analysis of a material. This study concerns the TiSiN system, chosen because of severe mass-to-charge-state… read more here.
Keywords: atom probe; overlaps atom; mass; spectral overlaps ... See more keywords
Tattoo Pigment Identification in Inks and Skin Biopsies of Adverse Reactions by Complementary Elemental and Molecular Bioimaging with Mass Spectral Library Matching.
Sign Up to like & getrecommendations! Published in 2022 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.1c04922
Abstract: Tattooing has become increasingly popular throughout society. Despite the recognized issue of adverse reactions in tattoos, regulations remain challenging with limited data available and a missing positive list. The diverse chemical properties of mostly insoluble… read more here.
Keywords: adverse reactions; mass spectral; inks skin; elemental molecular ... See more keywords
Creating a Mass Spectral Reference Library for Oligosaccharides in Human Milk.
Sign Up to like & getrecommendations! Published in 2018 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.8b01176
Abstract: We report the development and availability of a mass spectral reference library for oligosaccharides in human milk. This represents a new variety of spectral library that includes consensus spectra of compounds annotated through various data… read more here.
Keywords: milk; reference library; spectral reference; reference ... See more keywords