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The nuclear magnetic resonance extracted data (NMReDATA) format has been proposed as a way to store, exchange, and disseminate nuclear magnetic resonance (NMR) data and physical and chemical metadata of chemical compounds. In this paper, we report on analytical workflows that take advantage of the uniform and standardized NMReDATA format. We also give access to a repository of sample data, which can serve for validating software packages that encode or decode files in NMReDATA format.
View Article and Find Full Text PDFReporting on the first NMReDATA Symposium, 26 September 2019, Porto, Portugal.
Magn Reson Chem
March 2020
NMRprocess.ch, Geneva, Switzerland.
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.
Magn Reson Chem
August 2018
Department of Organic Chemistry, University of Geneva, 30 Quai E. Ansermet, 1211, Geneva 4, Switzerland.
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.
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