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

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 NMReDA

SUBMITTER: Pupier M 

PROVIDER: S-EPMC6226248 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature