NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.
Fiche publication
Date publication
avril 2018
Journal
Magnetic resonance in chemistry : MRC
Auteurs
Membres identifiés du Cancéropôle Est :
Dr NUZILLARD Jean-Marc
Tous les auteurs :
Pupier M, Nuzillard JM, Wist J, Schlörer NE, Kuhn S, Erdelyi M, Steinbeck C, Williams AJ, Butts C, Claridge TDW, Mikhova B, Robien W, Dashti H, Eghbalnia HR, Farès C, Adam C, Pavel K, Moriaud F, Elyashberg M, Argyropoulos D, Pérez M, Giraudeau P, Gil RR, Trevorrow P, Jeannerat D
Lien Pubmed
Résumé
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 SDF (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.
Mots clés
Automatic structure verification, NMR, NMR record, NMReDATA, computer-assisted structure elucidation (CASE), data format, database, extracted data
Référence
Magn Reson Chem. 2018 Apr 14;: