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NMREDATA: TOOLS AND APPLICATIONS
Kuhn, Stefan et al. | Date Issued: 2021
Author
Kuhn, Stefan
Wieske, Lianne H.E.
Trevorrow, Paul
Schober, Daniel
Schlörer, Nils E.
Nuzillard, Jean Marc
Kessler, Pavel
Junker, Jochen
Herráez, Angel
Farès, Christophe
Erdélyi, Mate
Jeannerat, Damien
Affilliation
School of Computer Science and Informatics, De Montfort University, Leicester, United Kingdom
Department of Chemistry - BMC, Uppsala Universitet, Uppsala, Sweden
Wiley, The Atrium, Chichester, United Kingdom
Ontology Development, MatterWaveSemantics, Südharz, Germany / Leibniz Institute of Plant Biochemistry, Stress and Developmental Biology, Halle (Saale), Germany
Department of Chemistry, University of Cologne, Köln, Germany
CNRS, ICMR UMR 7312, Université de Reims Champagne Ardenne, Reims, France
Bruker BioSpin GmbH, Rheinstetten, Germany
Center for Technological Development in Public Health, Fundação Oswaldo Cruz - CDTS, Rio de Janeiro - RJ, Brazil
Department of Systems Biology, Universidad de Alcalá, Alcalá de Henares, Spain
Abteilung NMR, Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany
Department of Chemistry - BMC, Uppsala Universitet, Uppsala, Sweden
NMRprocess, Geneva, Switzerland
Fundação Oswaldo Cruz. Centro de Desenvolvimento Tecnológico em Saúde. Instituto Nacional de Ciência e Tecnologia de Inovação em Doenças de Populações Negligenciadas. Rio de Janeiro, RJ, Brasil.
Abstract in Portuguese
O formato de dados extraídos por ressonância magnética nuclear (NMReDATA) foi proposto como uma forma de armazenar, trocar e disseminar dados de ressonância magnética nuclear (RMN) e metadados físicos e químicos de compostos químicos. Neste artigo, relatamos fluxos de trabalho analíticos que aproveitam o formato NMReDATA uniforme e padronizado. Também damos acesso a um repositório de dados de amostra, que pode servir para validar pacotes de software que codificam ou decodificam arquivos no formato NMReDATA.
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.
Keywords in Portuguese
NMReDATA
informação química
padrão de dados
ressonância magnética nuclear (RMN)
atribuição de pico
 
Keywords
NMReDATA
chemical information
data standard
nuclear magnetic resonance (NMR)
peak assignment
 
Publisher
John Wiley and Sons Ltd
Citation
KUHN, Stefan; WIESKE, Lianne H.E.; TREVORROW, Paul; SCHOBER, Daniel; SCHOBER, Daniel; SCHLÖRER, Nils E.; NUZILLARD, Jean Marc; KESSLER, Pavel; JUNKER, Jochen; HERRÁEZ, Angel; FARÈS, Christophe; ERDÉLYI, Mate; JEANNERAT, Damien. NMReDATA: Tools and applications. Magnetic Resonance in Chemistry, England, v. 59, n. 8, p. 792-792, 2021. DOI: 10.1002/MRC.5146.
DOI
10.1002/MRC.5146
ISSN
0749-1581