"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies

Journal of Cheminformatics
Andrew D McEachranAntony J Williams

Abstract

Chemical database searching has become a fixture in many non-targeted identification workflows based on high-resolution mass spectrometry (HRMS). However, the form of a chemical structure observed in HRMS does not always match the form stored in a database (e.g., the neutral form versus a salt; one component of a mixture rather than the mixture form used in a consumer product). Linking the form of a structure observed via HRMS to its related form(s) within a database will enable the return of all relevant variants of a structure, as well as the related metadata, in a single query. A Konstanz Information Miner (KNIME) workflow has been developed to produce structural representations observed using HRMS ("MS-Ready structures") and links them to those stored in a database. These MS-Ready structures, and associated mappings to the full chemical representations, are surfaced via the US EPA's Chemistry Dashboard ( https://comptox.epa.gov/dashboard/ ). This article describes the workflow for the generation and linking of ~ 700,000 MS-Ready structures (derived from ~ 760,000 original structures) as well as download, search and export capabilities to serve structure identification using HRMS. The importance of this form of structural re...Continue Reading

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Citations

Feb 8, 2020·Food Additives & Contaminants. Part A, Chemistry, Analysis, Control, Exposure & Risk Assessment·Janis RuskoVadims Bartkevics
Jun 27, 2020·Metabolites·Andrew D McEachranAntony J Williams
Aug 4, 2019·Scientific Data·Andrew D McEachranAntony J Williams
Feb 20, 2020·Environmental Health Perspectives·Kamel MansouriRichard S Judson
Jan 7, 2019·Analytical and Bioanalytical Chemistry·Jon R SobusElin M Ulrich
Mar 6, 2019·Toxicological Sciences : an Official Journal of the Society of Toxicology·Russell S ThomasAntony J Williams
Jan 25, 2020·Science·Beate I EscherEmma L Schymanski
Jun 19, 2019·Analytical and Bioanalytical Chemistry·Christoph RuttkiesMartin Krauss
Dec 7, 2018·Analytical and Bioanalytical Chemistry·Elin M UlrichAntony J Williams
Jan 2, 2021·Forensic Science International : Synergy·Wing-Sum ChanBobbie Kwok-Keung Cheung
Jan 23, 2021·Journal of Chemical Information and Modeling·Charles N Lowe, Antony J Williams
Mar 10, 2021·Journal of Cheminformatics·Emma L SchymanskiEvan E Bolton
Mar 16, 2021·Environmental Science & Technology·Steven KutarnaHui Peng
Mar 28, 2021·Environment International·Jeroen MeijerJelle Vlaanderen
Feb 18, 2020·Reproductive Toxicology·Julia E RagerRebecca C Fry
May 1, 2021·Environmental Health Perspectives·Kamel MansouriNicole C Kleinstreuer
Jul 10, 2020·Journal of Chemical Information and Modeling·Christopher M BakerAlan Dowling
Oct 30, 2021·Environmental Toxicology and Chemistry·Stefan ScholzMartin von Bergen

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Methods Mentioned

BETA
in

Software Mentioned

MetFrag Fragmenter
Ready
QSAR
Ready fragmenter
SSA
Matlab
CompTox Chemistry Dashboard
ChemSpider
DSSTox
Konstanz Information Miner

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