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  NMReDATA: Tools and applications

Kuhn, S., Wieske, L. H. E., Trevorrow, P., Schober, D., Schlörer, N. E., Nuzillard, J.-M., et al. (2021). NMReDATA: Tools and applications. Magnetic Resonance in Chemistry, 59(8), 792-803. doi:10.1002/mrc.5146.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-D900-3 Version Permalink: https://hdl.handle.net/21.11116/0000-0008-D901-2
Genre: Journal Article

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 Creators:
Kuhn, Stefan1, Author
Wieske, Lianne H. E.2, Author
Trevorrow, Paul3, Author
Schober, Daniel4, 5, Author
Schlörer, Nils E.6, Author
Nuzillard, Jean-Marc7, Author
Kessler, Pavel8, Author
Junker, Jochen9, Author
Herráez, Angel10, Author
Farès, Christophe11, Author           
Erdélyi, Mate2, Author
Jeannerat, Damien12, Author
Affiliations:
1School of Computer Science and Informatics, De Montfort University, Leicester, UK, ou_persistent22              
2Department of Chemistry ‐ BMC, Uppsala Universitet, Uppsala, Sweden, ou_persistent22              
3Wiley, The Atrium, Chichester, UK, ou_persistent22              
4Ontology Development, MatterWaveSemantics, Südharz, Germany, ou_persistent22              
5Leibniz Institute of Plant Biochemistry, Stress and Developmental Biology, Halle (Saale), Germany, ou_persistent22              
6Department of Chemistry, University of Cologne, Köln, Germany, ou_persistent22              
7CNRS, ICMR UMR 7312, Université de Reims Champagne Ardenne, Reims, France, ou_persistent22              
8Bruker BioSpin GmbH, Rheinstetten, Germany, ou_persistent22              
9Center for Technological Development in Public Health, Fundação Oswaldo Cruz ‐ CDTS, Rio de Janeiro ‐ RJ, Brazil, ou_persistent22              
10Department of Systems Biology, Universidad de Alcalá, Alcalá de Henares, Spain, ou_persistent22              
11Service Department Farès (NMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445623              
12NMRprocess, Geneva, Switzerland, ou_persistent22              

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Free keywords: chemical information; data standard; peak assignment; NMReDATA; nuclear magnetic resonance (NMR)
 Abstract: The nuclear magnetic resonance extracted data (NMReDATA) format has been proposed as a way to store, exchange, and disseminate nuclear magnetic resonance (NMR) data and physical and chemical metadata of chemical compounds. In this paper, we report on analytical workflows that take advantage of the uniform and standardized NMReDATA format. We also give access to a repository of sample data, which can serve for validating software packages that encode or decode files in NMReDATA format.

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Language(s): eng - English
 Dates: 2020-12-062021-03-172021-08-01
 Publication Status: Issued
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/mrc.5146
 Degree: -

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Title: Magnetic Resonance in Chemistry
  Abbreviation : Magn. Reson. Chem.
Source Genre: Journal
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Affiliations:
Publ. Info: Hoboken, N.Y., USA : John Wiley & Sons
Pages: - Volume / Issue: 59 (8) Sequence Number: - Start / End Page: 792 - 803 Identifier: ISSN: 0749-1581
CoNE: https://pure.mpg.de/cone/journals/resource/954928503544