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NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
Pupier, M., J. Nuzillard, J. Wist, N. Schlörer, S. Kuhn, M. Erdelyi, C. Steinbeck, A. Williams, C. Butts, T. Claridge, B. Mikhova, W. Robien, H. Dashti, H. Eghbalnia, C. Farès, C. Adam, P. Kessler, F. Moriaud, M. Elyashberg, D. Argyropoulos, M. Pérez, P. Giraudeau, R. Gil, P. Trevorrow, AND D. Jeannerat. NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. Magnetic Resonance in Chemistry. John Wiley & Sons, Inc., Hoboken, NJ, 56(8):703-715, (2018). https://doi.org/10.1002/mrc.4737
Exploiting the NMR spectra of compounds consists of extracting the NMR parameters, which we call NMReDATA (for “NMR extracted data”), including chemical shift values, scalar coupling constants, 2D correlations, etc. and assigning them to a chemical structure. The reliability of the structure determination depends heavily on the accuracy and extent of the NMReDATA, which needs to be reported in a format compatible with a maximum number of software packages. Herein, we introduce a file format to effectively associate these NMReDATA with the assigned structure. . These formatted NMReDATA will facilitate the accessibility and exchange of the partial or full structure assignment within the chemistry community. More importantly, it will constitute an easier way for the inspection and verification by reviewers because the data will be suitable for submission to scientific journals.
Even though NMR has found countless applications in the field of small molecule characterization, there is no standard file for the NMR data relevant to structure characterization of small molecules. A file format was developed to associate the NMR parameters extracted from 1D and 2D spectra of organic compounds to the assigned 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, automating the verification of published results, and for assisting the constitution of highly needed open-source structural databases.
Record Details:Record Type: DOCUMENT (JOURNAL/PEER REVIEWED JOURNAL)
Organization:U.S. ENVIRONMENTAL PROTECTION AGENCY
OFFICE OF RESEARCH AND DEVELOPMENT
NATIONAL CENTER FOR COMPUTATIONAL TOXICOLOGY