nmrML: a community supported open data standard for the description, storage, and exchange of NMR data.
hal.structure.identifier | Leibniz Institute of Plant Biochemistry [IPB] | |
dc.contributor.author | SCHOBER, Daniel | |
hal.structure.identifier | Biologie du fruit et pathologie [BFP] | |
dc.contributor.author | JACOB, Daniel | |
hal.structure.identifier | University of Alberta | |
dc.contributor.author | WILSON, Michael | |
hal.structure.identifier | University of Alberta | |
dc.contributor.author | CRUZ, Joseph A | |
hal.structure.identifier | University of Alberta | |
dc.contributor.author | MARCU, Ana | |
hal.structure.identifier | University of Alberta | |
dc.contributor.author | GRANT, Jason R | |
hal.structure.identifier | Biologie du fruit et pathologie [BFP] | |
dc.contributor.author | MOING, Annick | |
hal.structure.identifier | Biologie du fruit et pathologie [BFP] | |
dc.contributor.author | DEBORDE, Catherine | |
hal.structure.identifier | European Molecular Biology Laboratory [EMBL] | |
dc.contributor.author | DE FIGUEIREDO, Luis F | |
hal.structure.identifier | European Molecular Biology Laboratory [EMBL] | |
dc.contributor.author | HAUG, Kenneth | |
hal.structure.identifier | Oxford e-Research Centre [Oxford] | |
dc.contributor.author | ROCCA-SERRA, Philippe | |
hal.structure.identifier | University of Birmingham | |
dc.contributor.author | EASTON, John M | |
hal.structure.identifier | Imperial College London | |
dc.contributor.author | EBBELS, Timothy M D | |
hal.structure.identifier | Imperial College London | |
dc.contributor.author | HAO, Jie | |
hal.structure.identifier | University of Birmingham | |
dc.contributor.author | LUDWIG, Christian | |
hal.structure.identifier | University of Birmingham | |
dc.contributor.author | GÜNTHER, Ulrich L | |
hal.structure.identifier | Università degli Studi di Firenze = University of Florence = Université de Florence [UniFI] | |
dc.contributor.author | ROSATO, Antonio | |
hal.structure.identifier | Department of Biological Sciences | |
dc.contributor.author | KLEIN, Matthias S | |
hal.structure.identifier | Department of Biological Sciences | |
dc.contributor.author | LEWIS, Ian | |
hal.structure.identifier | Università degli Studi di Firenze = University of Florence = Université de Florence [UniFI] | |
dc.contributor.author | LUCHINAT, Claudio | |
hal.structure.identifier | Institute of Integrative Biology | |
dc.contributor.author | JONES, Andrew R | |
hal.structure.identifier | Institute of Integrative Biology | |
dc.contributor.author | GRAUSLYS, Arturas | |
hal.structure.identifier | Ecole Normale Supérieure Paris-Saclay [ENS Paris Saclay] | |
dc.contributor.author | LARRALDE, Martin | |
hal.structure.identifier | Osaka University | |
dc.contributor.author | YOKOCHI, Masashi | |
hal.structure.identifier | Osaka University | |
dc.contributor.author | KOBAYASHI, Naohiro | |
hal.structure.identifier | Department of Bioorganic Chemistry | |
dc.contributor.author | PORZEL, Andrea | |
hal.structure.identifier | Department of Biochemistry | |
dc.contributor.author | GRIFFIN, Julian | |
hal.structure.identifier | School of Biosciences | |
dc.contributor.author | VIANT, Mark R | |
hal.structure.identifier | University of Alberta | |
dc.contributor.author | WISHART, David S | |
hal.structure.identifier | European Molecular Biology Laboratory [EMBL] | |
dc.contributor.author | STEINBECK, Christoph | |
hal.structure.identifier | European Molecular Biology Laboratory [EMBL] | |
dc.contributor.author | SALEK, Reza M | |
hal.structure.identifier | Leibniz Institute of Plant Biochemistry [IPB] | |
dc.contributor.author | NEUMANN, Steffen | |
dc.date.issued | 2018 | |
dc.identifier.issn | 0003-2700 | |
dc.description.abstractEn | NMR 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.sponsorship | Développement d'une infrastructure française distribuée pour la métabolomique dédiée à l'innovation - ANR-11-INBS-0010 | |
dc.language.iso | en | |
dc.publisher | American Chemical Society | |
dc.subject | XML | |
dc.subject | MSI | |
dc.subject | metabolomics | |
dc.subject.en | nuclear magnetic resonance spectroscopy | |
dc.subject.en | NMR | |
dc.subject.en | open source | |
dc.subject.en | data standard | |
dc.subject.en | ontology | |
dc.subject.en | controlled vocabulary | |
dc.subject.en | validation | |
dc.subject.en | workflows | |
dc.title.en | nmrML: a community supported open data standard for the description, storage, and exchange of NMR data. | |
dc.type | Article de revue | |
dc.identifier.doi | 10.1021/acs.analchem.7b02795 | |
dc.subject.hal | Sciences du Vivant [q-bio]/Biologie végétale | |
dc.subject.hal | Informatique [cs]/Bio-informatique [q-bio.QM] | |
bordeaux.journal | Analytical Chemistry | |
bordeaux.page | 649-656 | |
bordeaux.volume | 90 | |
bordeaux.issue | 1 | |
bordeaux.peerReviewed | oui | |
hal.identifier | hal-02621139 | |
hal.version | 1 | |
hal.popular | non | |
hal.audience | Internationale | |
hal.origin.link | https://hal.archives-ouvertes.fr//hal-02621139v1 | |
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