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

@article{Pupier2018NMReDATAAS,
  title={NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.},
  author={Marion Pupier and Jean Marc Nuzillard and Julien Wist and Nils E. Schl{\"o}rer and Stefan Kuhn and M{\'a}t{\'e} Erd{\'e}lyi and Christoph Steinbeck and Antony J. Williams and Craig P Butts and Timothy D W Claridge and Bozhana Mikhova and Wolfgang Robien and Hesam Dashti and Hamid R. Eghbalnia and Christophe Far{\`e}s and Christian Adam and Pavel Kessler and Fabrice Moriaud and Mikhail E. Elyashberg and Dimitris Argyropoulos and Manuel P{\'e}rez and Patrick Giraudeau and Roberto R Gil and Paul Trevorrow and Damien Jeannerat},
  journal={Magnetic resonance in chemistry : MRC},
  year={2018},
  volume={56 8},
  pages={
          703-715
        }
}
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… CONTINUE READING

Figures, Tables, and Topics from this paper.

References

Publications referenced by this paper.
SHOWING 1-3 OF 3 REFERENCES

in Progress in the Chemistry of Organic Natural Products

W. Robien
  • Vol. 105, 2017 ed. (Eds.: A. D. Kinghorn, H. Falk, S. Gibbons, J. I. Kobayashi), Springer
  • 2017
VIEW 1 EXCERPT

Magn

D. Jeannerat
  • Reson. Chem. 2000, 38, 156-164. doi: 10.1002/(SICI)1097- 458X
  • 2000
VIEW 1 EXCERPT