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Journal Articles Magnetic Resonance in Chemistry Year : 2018

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

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Christian Adam
Julien Wist
  • Function : Author
Hesam Dashti
  • Function : Author
  • PersonId : 988834
Hamid R Eghbalnia
  • Function : Author
  • PersonId : 988905
Pavel Kessler
  • Function : Author
Fabrice Moriaud
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  • PersonId : 839609
Mikhail Elyashberg
  • Function : Author
Dimitris Argyropoulos
  • Function : Author
Manuel Pérez
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  • PersonId : 954099
Paul Trevorrow

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.
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Dates and versions

hal-01904910 , version 1 (10-09-2021)

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Christian Adam, Marion Pupier, Jean-Marc Nuzillard, Julien Wist, Nils E Schlörer, et al.. NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. Magnetic Resonance in Chemistry, 2018, 56 (8), pp.703 - 715. ⟨10.1002/mrc.4737⟩. ⟨hal-01904910⟩
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