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Proposal for a chemically consistent way to annotate ions arising from the analysis of reference compounds under ESI conditions: A prerequisite to proper mass spectral database constitution in metabolomics

hal.structure.identifierCommissariat à l'Energie Atomique et aux Energies Alternatives [CEA]
hal.structure.identifierMetaboHUB
hal.structure.identifierUniversité Paris Saclay (COmUE)
hal.structure.identifierInstitut National de la Recherche Agronomique [INRA]
hal.structure.identifierService de Pharmacologie et Immunoanalyse [SPI]
dc.contributor.authorDAMONT, A.
hal.structure.identifierCommissariat à l'Energie Atomique et aux Energies Alternatives [CEA]
hal.structure.identifierMetaboHUB
hal.structure.identifierUniversité Paris Saclay (COmUE)
hal.structure.identifierInstitut National de la Recherche Agronomique [INRA]
dc.contributor.authorOLIVIER, M. F.
hal.structure.identifierCommissariat à l'Energie Atomique et aux Energies Alternatives [CEA]
hal.structure.identifierMetaboHUB
hal.structure.identifierUniversité Paris Saclay (COmUE)
hal.structure.identifierInstitut National de la Recherche Agronomique [INRA]
dc.contributor.authorWARNET, A.
hal.structure.identifierUnité de Nutrition Humaine [UNH]
hal.structure.identifierPlateforme Exploration du Métabolisme [PFEM]
dc.contributor.authorLYAN, Bernard
hal.structure.identifierUnité de Nutrition Humaine [UNH]
hal.structure.identifierPlateforme Exploration du Métabolisme [PFEM]
dc.contributor.authorPUJOS-GUILLOT, Estelle
hal.structure.identifierMetaToul AXIOM [E20]
dc.contributor.authorJAMIN, Emilien L.
hal.structure.identifierMetaToul AXIOM [E20]
dc.contributor.authorDEBRAUWER, Laurent
hal.structure.identifierBiologie du fruit et pathologie [BFP]
hal.structure.identifierMetaboHUB
dc.contributor.authorBERNILLON, Stéphane
hal.structure.identifierCommissariat à l'Energie Atomique et aux Energies Alternatives [CEA]
hal.structure.identifierMetaboHUB
hal.structure.identifierUniversité Paris Saclay (COmUE)
hal.structure.identifierInstitut National de la Recherche Agronomique [INRA]
hal.structure.identifierService de Pharmacologie et Immunoanalyse [SPI]
dc.contributor.authorJUNOT, C.
hal.structure.identifierCommissariat à l'Energie Atomique et aux Energies Alternatives [CEA]
hal.structure.identifierMetaboHUB
hal.structure.identifierUniversité Paris Saclay (COmUE)
hal.structure.identifierInstitut National de la Recherche Agronomique [INRA]
hal.structure.identifierInstitut Parisien de Chimie Moléculaire [IPCM]
hal.structure.identifierCentre National de la Recherche Scientifique [CNRS]
hal.structure.identifierSorbonne Université [SU]
dc.contributor.authorTABET, J. C.
hal.structure.identifierCommissariat à l'Energie Atomique et aux Energies Alternatives [CEA]
hal.structure.identifierMetaboHUB
hal.structure.identifierUniversité Paris Saclay (COmUE)
hal.structure.identifierInstitut National de la Recherche Agronomique [INRA]
hal.structure.identifierService de Pharmacologie et Immunoanalyse [SPI]
hal.structure.identifierMédicaments et Technologies pour la Santé [MTS]
hal.structure.identifierLaboratoire Innovations en Spectrométrie de Masse pour la santé [LI-MS]
hal.structure.identifierMetaboHUB-IDF
dc.contributor.authorFENAILLE, F.
dc.date.issued2019
dc.identifier.issn1076-5174
dc.description.abstractEnNowadays, high-resolution mass spectrometry is widely used for metabolomic studies. Thanks to its high sensitivity, it enables the detection of a large range of metabolites. In metabolomics, the continuous quest for a metabolite identification as complete and accurate as possible has led during the last decade to an ever increasing development of public MS databases (including LC-MS data) concomitantly with bioinformatic tool expansion. To facilitate the annotation process of MS profiles obtained from biological samples, but also to ease data sharing, exchange and exploitation, the standardization and harmonization of the way to describe and annotate mass spectra seemed crucial to us. Indeed, under electrospray (ESI) conditions, a single metabolite does not produce a unique ion corresponding to its protonated or deprotonated form but could lead to a complex mixture of signals. These MS signals result from the existence of different natural isotopologues of the same compound and also to the potential formation of adduct ions, homo and hetero-multimeric ions, fragment ions resulting from "prompt" in-source dissociations. As a joint reflection process within the French Infrastructure for Metabolomics and Fluxomics (MetaboHUB) and with the purpose of developing a robust and exchangeable annotated MS database made from pure reference compounds (chemical standards) analysis, it appeared to us that giving the metabolomics community some clues to standardize and unambiguously annotate each MS feature, was a prerequisite to data entry and further efficient querying of the database. The use of a harmonized notation is also mandatory for inter-laboratory MS data exchange. Additionally, thorough description of the variety of MS signals arising from the analysis of a unique metabolite might provide greater confidence on its annotation.
dc.description.sponsorshipDéveloppement d'une infrastructure française distribuée pour la métabolomique dédiée à l'innovation - ANR-11-INBS-0010
dc.language.isoen
dc.publisherWiley-Blackwell
dc.subject.enHigh-resolution mass spectrometry
dc.subject.enAnnotation
dc.subject.enMass spectra
dc.subject.enMetabolomics
dc.subject.enMS databases
dc.title.enProposal for a chemically consistent way to annotate ions arising from the analysis of reference compounds under ESI conditions: A prerequisite to proper mass spectral database constitution in metabolomics
dc.typeArticle de revue
dc.identifier.doi10.1002/jms.4372
dc.subject.halChimie/Chimie analytique
bordeaux.journalJournal of Mass Spectrometry
bordeaux.pagenp
bordeaux.volume54
bordeaux.issue6
bordeaux.peerReviewedoui
hal.identifierhal-02154590
hal.version1
hal.popularnon
hal.audienceNon spécifiée
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-02154590v1
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