Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Shunyang Wang"'
Publikováno v:
Metabolites, Vol 13, Iss 8, p 962 (2023)
Gas chromatography–mass spectrometry (GC-MS) usually employs hard electron ionization, leading to extensive fragmentations that are suitable to identify compounds based on library matches. However, such spectra are less useful to structurally chara
Externí odkaz:
https://doaj.org/article/94c9ebf100014937b404c67408ca580a
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-11 (2020)
Abstract Compound identification by mass spectrometry needs reference mass spectra. While there are over 102 million compounds in PubChem, less than 300,000 curated electron ionization (EI) mass spectra are available from NIST or MoNA mass spectral d
Externí odkaz:
https://doaj.org/article/3e3b8c4badc64bbbb96f350fafbba74a
Publikováno v:
Journal of Chemical Information and Modeling. 62:4049-4056
Competitive Fragmentation Modeling for Metabolite Identification (CFM-ID) is a machine learning tool to predict in silico tandem mass spectra (MS/MS) for known or suspected metabolites for which chemical reference standards are not available. As a ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfdae27616864d7741ec9e7b760a7528
https://doi.org/10.1021/acs.jcim.2c00936
https://doi.org/10.1021/acs.jcim.2c00936
Publikováno v:
Analytical Chemistry. 94:1559-1566
Chemical derivatization, especially silylation, is widely used in gas chromatography coupled to mass spectrometry (GC-MS). By introducing the trimethylsilyl (TMS) group to substitute active hydrogens in the molecule, thermostable volatile compounds a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c39720d3067af0be8b826caacd625c7
https://doi.org/10.1021/acs.analchem.1c02838
https://doi.org/10.1021/acs.analchem.1c02838
Publikováno v:
Journal of chemical information and modeling. 62(18)
Here, we provide an algorithm that introduces excited states into the molecular dynamics prediction of the 70 eV electron ionization mass spectra. To decide the contributions of different electronic states, the ionization cross section associated wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::496f68e785172115964c724a3f64e3c4
https://pubmed.ncbi.nlm.nih.gov/36107950
https://pubmed.ncbi.nlm.nih.gov/36107950
Autor:
Amy T. Merrill, Lee-Ping Wang, Arthur S. Edison, Susanta Das, Shunyang Wang, Jesi Lee, Kenneth M. Merz, Ryan S. Renslow, Oliver Fiehn, Thomas O. Metz, Tobias Kind, Dean J. Tantillo, Ricardo Moreira Borges, Sean M. Colby, Jamie R. Nuñez
Publikováno v:
Chemical Reviews. 121:5633-5670
A primary goal of metabolomics studies is to fully characterize the small-molecule composition of complex biological and environmental samples. However, despite advances in analytical technologies over the past two decades, the majority of small mole
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ff229317a29539c1c2e86f50ffe4cdb
https://doi.org/10.1021/acs.chemrev.0c00901
https://doi.org/10.1021/acs.chemrev.0c00901
We provide an algorithm that introduces excited states into the molecular dynamics study of mass spectra. To decide the contributions of different electronic states, the ionization cross section associated with relevant molecular orbitals were calcul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38c30a26ed599c4e075fdd2de095b0e5
Publikováno v:
Journal of cheminformatics, vol 12, iss 1
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-11 (2020)
Journal of Cheminformatics
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-11 (2020)
Journal of Cheminformatics
Compound identification by mass spectrometry needs reference mass spectra. While there are over 102 million compounds in PubChem, less than 300,000 curated electron ionization (EI) mass spectra are available from NIST or MoNA mass spectral databases.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8f11afdd43527d2ab78a6419e27e417
https://escholarship.org/uc/item/5n80507v
https://escholarship.org/uc/item/5n80507v
Publikováno v:
Journal of Organometallic Chemistry. 864:58-67
The xanthine oxidase (XO) family is a group of molybdenum-containing enzymes that catalyze the transfer of an oxygen atom from water to a substrate, such as xanthine or aldehyde. The proposed mechanism for the reductive half-reaction of xanthine oxid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7647751c6fa15df3621c9d2cbc07ebb7
https://doi.org/10.1016/j.jorganchem.2018.01.018
https://doi.org/10.1016/j.jorganchem.2018.01.018