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nmrML: a community supported open data standard for the description, storage, and exchange of NMR data.

hal.structure.identifierLeibniz Institute of Plant Biochemistry [IPB]
dc.contributor.authorSCHOBER, Daniel
hal.structure.identifierBiologie du fruit et pathologie [BFP]
dc.contributor.authorJACOB, Daniel
hal.structure.identifierUniversity of Alberta
dc.contributor.authorWILSON, Michael
hal.structure.identifierUniversity of Alberta
dc.contributor.authorCRUZ, Joseph A
hal.structure.identifierUniversity of Alberta
dc.contributor.authorMARCU, Ana
hal.structure.identifierUniversity of Alberta
dc.contributor.authorGRANT, Jason R
hal.structure.identifierBiologie du fruit et pathologie [BFP]
dc.contributor.authorMOING, Annick
hal.structure.identifierBiologie du fruit et pathologie [BFP]
dc.contributor.authorDEBORDE, Catherine
hal.structure.identifierEuropean Molecular Biology Laboratory [EMBL]
dc.contributor.authorDE FIGUEIREDO, Luis F
hal.structure.identifierEuropean Molecular Biology Laboratory [EMBL]
dc.contributor.authorHAUG, Kenneth
hal.structure.identifierOxford e-Research Centre [Oxford]
dc.contributor.authorROCCA-SERRA, Philippe
hal.structure.identifierUniversity of Birmingham
dc.contributor.authorEASTON, John M
hal.structure.identifierImperial College London
dc.contributor.authorEBBELS, Timothy M D
hal.structure.identifierImperial College London
dc.contributor.authorHAO, Jie
hal.structure.identifierUniversity of Birmingham
dc.contributor.authorLUDWIG, Christian
hal.structure.identifierUniversity of Birmingham
dc.contributor.authorGÜNTHER, Ulrich L
hal.structure.identifierUniversità degli Studi di Firenze = University of Florence = Université de Florence [UniFI]
dc.contributor.authorROSATO, Antonio
hal.structure.identifierDepartment of Biological Sciences
dc.contributor.authorKLEIN, Matthias S
hal.structure.identifierDepartment of Biological Sciences
dc.contributor.authorLEWIS, Ian
hal.structure.identifierUniversità degli Studi di Firenze = University of Florence = Université de Florence [UniFI]
dc.contributor.authorLUCHINAT, Claudio
hal.structure.identifierInstitute of Integrative Biology
dc.contributor.authorJONES, Andrew R
hal.structure.identifierInstitute of Integrative Biology
dc.contributor.authorGRAUSLYS, Arturas
hal.structure.identifierEcole Normale Supérieure Paris-Saclay [ENS Paris Saclay]
dc.contributor.authorLARRALDE, Martin
hal.structure.identifierOsaka University
dc.contributor.authorYOKOCHI, Masashi
hal.structure.identifierOsaka University
dc.contributor.authorKOBAYASHI, Naohiro
hal.structure.identifierDepartment of Bioorganic Chemistry
dc.contributor.authorPORZEL, Andrea
hal.structure.identifierDepartment of Biochemistry
dc.contributor.authorGRIFFIN, Julian
hal.structure.identifierSchool of Biosciences
dc.contributor.authorVIANT, Mark R
hal.structure.identifierUniversity of Alberta
dc.contributor.authorWISHART, David S
hal.structure.identifierEuropean Molecular Biology Laboratory [EMBL]
dc.contributor.authorSTEINBECK, Christoph
hal.structure.identifierEuropean Molecular Biology Laboratory [EMBL]
dc.contributor.authorSALEK, Reza M
hal.structure.identifierLeibniz Institute of Plant Biochemistry [IPB]
dc.contributor.authorNEUMANN, Steffen
dc.date.issued2018
dc.identifier.issn0003-2700
dc.description.abstractEnNMR is a widely used analytical technique with a growing number of repositories available. As a result, demands for a vendor-agnostic, open data format for long-term archiving of NMR data have emerged with the aim to ease and encourage sharing, comparison and reuse of NMR data. Here we present nmrML, an open XML-based exchange and storage format for NMR spectral data. The nmrML format is intended to be fully compatible with existing NMR data for chemical, biochemical and metabolomics experiments. nmrML can capture raw NMR data, spectral data acquisition parameters and, where available, spectral metadata such as chemical structures associated with spectral assignments. The nmrML format is compatible with pure-compound NMR data for reference spectral libraries as well as NMR data from complex bio-mixtures i.e. metabolomics experiments. To facilitate format conversions, we provide nmrML converters for Bruker and Agilent/Varian vendor formats. In addition, easy-to-use web-based spectral viewing, processing and spectral assignment tools that read and write nmrML have been developed. Software libraries and web services for data validation are available for tool developers and end-users. The nmrML format has already been adopted for capturing and disseminating NMR data for small molecules by several open source data processing tools and metabolomics reference spectral libraries, e.g. serving as storage format for the MetaboLights data repository. The nmrML open access data standard has been endorsed by the Metabolomics Standards Initiative (MSI) and we here encourage user participation and feedback to increase usability and make it a successful standard.
dc.description.sponsorshipDéveloppement d'une infrastructure française distribuée pour la métabolomique dédiée à l'innovation
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.subjectXML
dc.subjectMSI
dc.subjectmetabolomics
dc.subject.ennuclear magnetic resonance spectroscopy
dc.subject.enNMR
dc.subject.enopen source
dc.subject.endata standard
dc.subject.enontology
dc.subject.encontrolled vocabulary
dc.subject.envalidation
dc.subject.enworkflows
dc.title.ennmrML: a community supported open data standard for the description, storage, and exchange of NMR data.
dc.typeArticle de revue
dc.identifier.doi10.1021/acs.analchem.7b02795
dc.subject.halSciences du Vivant [q-bio]/Biologie végétale
dc.subject.halInformatique [cs]/Bio-informatique [q-bio.QM]
bordeaux.journalAnalytical Chemistry
bordeaux.page649-656
bordeaux.volume90
bordeaux.issue1
bordeaux.peerReviewedoui
hal.identifierhal-02621139
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-02621139v1
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