Pupier, Marion, Nuzillard, Jean-Marc, Wist, Julien, Schloerer, Nils E., Kuhn, Stefan and Jeannerat, Damien
(2018).
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.
MRC.
Wiley.
Item Type: |
Journal Article
|
Translated abstract: |
Abstract | Language |
---|
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. | English |
|
Creators: |
Creators | Email | ORCID | ORCID Put Code |
---|
Pupier, Marion | UNSPECIFIED | UNSPECIFIED | UNSPECIFIED | Nuzillard, Jean-Marc | UNSPECIFIED | UNSPECIFIED | UNSPECIFIED | Wist, Julien | UNSPECIFIED | UNSPECIFIED | UNSPECIFIED | Schloerer, Nils E. | UNSPECIFIED | UNSPECIFIED | UNSPECIFIED | Kuhn, Stefan | UNSPECIFIED | UNSPECIFIED | UNSPECIFIED | Jeannerat, Damien | UNSPECIFIED | UNSPECIFIED | UNSPECIFIED |
|
URN: |
urn:nbn:de:hbz:38-81631 |
Journal or Publication Title: |
MRC |
Date: |
14 January 2018 |
Publisher: |
Wiley |
Language: |
English |
Faculty: |
Faculty of Mathematics and Natural Sciences |
Divisions: |
Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Organic Chemistry |
Subjects: |
Chemistry and allied sciences |
Refereed: |
No |
URI: |
http://kups.ub.uni-koeln.de/id/eprint/8163 |
Downloads per month over past year
Export
Actions (login required)
|
View Item |