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  NMReDATA, a standard to report the NMR assignment and parameters of organic compounds

Pupier, M., Nuzillard, J.-M., Wist, J., Schlörer, N. E., Kuhn, S., Erdelyi, M., et al. (2018). NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. Magnetic Resonance in Chemistry, 56(8), 703-715. doi:10.1002/mrc.4737.

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Pupier, Marion1, Author
Nuzillard, Jean-Marc2, Author
Wist, Julien3, Author
Schlörer, Nils E.4, Author
Kuhn, Stefan4, Author
Erdelyi, Mate5, Author
Steinbeck, Christoph6, Author
Williams, Antony J.7, Author
Butts, Craig8, Author
Claridge, Tim D. W.9, Author
Mikhova, Bozhana10, Author
Robien, Wolfgang11, Author
Dashti, Hesam12, Author
Eghbalnia, Hamid R.12, Author
Farès, Christophe13, Author              
Adam, Christian14, Author
Kessler, Pavel15, Author
Moriaud, Fabrice16, Author
Elyashberg, Mikhail17, Author
Argyropoulos, Dimitris18, Author
Pérez, Manuel19, AuthorGiraudeau, Patrick20, 21, AuthorGil, Roberto R.22, AuthorTrevorrow, Paul23, AuthorJeannerat, Damien1, Author more..
1Department of Organic Chemistry, University of Geneva, Geneva 4, Switzerland, ou_persistent22              
2Institut de Chimie Moléculaire de Reims, Reims, France, ou_persistent22              
3Chemistry Department, Universidad del Valle, Cali, Colombia, ou_persistent22              
4Department of Chemistry, University of Cologne, Köln, Germany, ou_persistent22              
5Department of Chemistry – BMC, Uppsala University, Uppsala, Sweden, ou_persistent22              
6Institute for Inorganic and Analytical Chemistry, Friedrich‐Schiller‐University, Jena, Germany, ou_persistent22              
7National Center for Computational Toxicology, Environmental Protection Agency, Research Triangle Park, NC, USA, ou_persistent22              
8School of Chemistry, Bristol University, Bristol, UK, ou_persistent22              
9Department of Chemistry, University of Oxford, Chemistry Research Laboratory, Oxford, UK, ou_persistent22              
10Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria, ou_persistent22              
11University of Vienna, Department of Organic Chemistry, Vienna, Austria, ou_persistent22              
12Department of Biochemistry, National Magnetic Resonance Facility at Madison (NMRFAM), Madison, WI, USA, ou_persistent22              
13Service Department Farès (NMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445623              
14Karlsruhe Institute of Technology, Eggenstein‐Leopoldshafen, Germany, ou_persistent22              
15Bruker BioSpin GmbH, Rheinstetten, Germany, ou_persistent22              
16Bruker BioSpin AG, Fällanden, Switzerland, ou_persistent22              
17Moscow Department, Advanced Chemistry Development, Moscow, Russian Federation, ou_persistent22              
18Advanced Chemistry Development, Inc. (ACD/Labs), Berkshire, UK, ou_persistent22              
19Mestrelab Research, S.L., Santiago de Compostela, Spain, ou_persistent22              
20EBSI Team, Chimie et Interdisciplinarité: Synthèse, Analyse, Modélisation (CEISAM) CNRS, UMR 6230, Université de Nantes, BP, Nantes, France, ou_persistent22              
21Institut Universitaire de France, Paris Cedex 05, France, ou_persistent22              
22Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA, USA, ou_persistent22              
23Wiley, The Atrium, Chichester, UK, ou_persistent22              


Free keywords: Automatic structure verification; computer-assisted structure elucidation (CASE); data format; database; extracted data; NMR; NMR record; NMReDATA
 Abstract: Even though NMR has found countless applications in the field of small molecule characterization, there is no standard file format available for the NMR data relevant to structure characterization of small molecules. A new format is therefore introduced to associate the NMR parameters extracted from 1D and 2D spectra of organic compounds to the proposed chemical structure. These NMR parameters, which we shall call NMReDATA (for nuclear magnetic resonance extracted data), include chemical shift values, signal integrals, intensities, multiplicities, scalar coupling constants, lists of 2D correlations, relaxation times, and diffusion rates. The file format is an extension of the existing Structure Data Format, which is compatible with the commonly used MOL format. The association of an NMReDATA file with the raw and spectral data from which it originates constitutes an NMR record. This format is easily readable by humans and computers and provides a simple and efficient way for disseminating results of structural chemistry investigations, allowing automatic verification of published results, and for assisting the constitution of highly needed open‐source structural databases.


Language(s): eng - English
 Dates: 2018-02-222018-01-222018-03-252018-04-142018-08-01
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/mrc.4737
 Degree: -



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Title: Magnetic Resonance in Chemistry
  Abbreviation : Magn. Reson. Chem.
Source Genre: Journal
Publ. Info: Hoboken, N.Y., USA : John Wiley & Sons
Pages: - Volume / Issue: 56 (8) Sequence Number: - Start / End Page: 703 - 715 Identifier: ISSN: 0749-1581
CoNE: https://pure.mpg.de/cone/journals/resource/954928503544