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

Marion Pupier, Jean Marc Nuzillard, Julien Wist, Nils E. Schlörer, Stefan Kuhn, Mate Erdelyi, Christoph Steinbeck, Antony J. Williams, Craig Butts, Tim D.W. Claridge, Bozhana Mikhova, Wolfgang Robien, Hesam Dashti, Hamid R. Eghbalnia, Christophe Farès, Christian Adam, Pavel Kessler, Fabrice Moriaud, Mikhail Elyashberg, Dimitris ArgyropoulosManuel Pérez, Patrick Giraudeau, Roberto R. Gil, Paul Trevorrow, Damien Jeannerat*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

20 Citations (Scopus)
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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.

Original languageEnglish
Pages (from-to)703-715
Number of pages13
JournalMagnetic Resonance in Chemistry
Volume56
Issue number8
Early online date16 May 2018
DOIs
Publication statusPublished - 1 Aug 2018

Keywords

  • Automatic structure verification
  • computer-assisted structure elucidation (CASE)
  • data format
  • database
  • extracted data
  • NMR
  • NMR record
  • NMReDATA

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    Pupier, M., Nuzillard, J. M., Wist, J., Schlörer, N. E., Kuhn, S., Erdelyi, M., Steinbeck, C., Williams, A. J., Butts, C., Claridge, T. D. W., Mikhova, B., Robien, W., Dashti, H., Eghbalnia, H. R., Farès, C., Adam, C., Kessler, P., Moriaud, F., Elyashberg, M., ... Jeannerat, D. (2018). NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. Magnetic Resonance in Chemistry, 56(8), 703-715. https://doi.org/10.1002/mrc.4737