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

Bibliographische Detailangaben
Veröffentlicht in:	Magnetic resonance in chemistry : MRC. - 1985. - 56(2018), 8 vom: 01. Aug., Seite 703-715
1. Verfasser:	Pupier, Marion (VerfasserIn)
Weitere Verfasser:	Nuzillard, Jean-Marc, Wist, Julien, Schlörer, Nils E, Kuhn, Stefan, Erdelyi, Mate, Steinbeck, Christoph, Williams, Antony J, Butts, Craig, Claridge, Tim D W, Mikhova, Bozhana, Robien, Wolfgang, Dashti, Hesam, Eghbalnia, Hamid R, Farès, Christophe, Adam, Christian, Kessler, Pavel, Moriaud, Fabrice, Elyashberg, Mikhail, Argyropoulos, Dimitris, Pérez, Manuel, Giraudeau, Patrick, Gil, Roberto R, Trevorrow, Paul, Jeannerat, Damien
Format:	Online-Aufsatz
Sprache:	English
Veröffentlicht:	2018
Zugriff auf das übergeordnete Werk:	Magnetic resonance in chemistry : MRC
Schlagworte:	Journal Article Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't Automatic structure verification NMR NMR record NMReDATA computer-assisted structure elucidation (CASE) data format database mehr... extracted data Organic Chemicals

Beschreibung
Zusammenfassung:	Copyright © 2018 John Wiley & Sons, Ltd. 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 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, allowing automatic verification of published results, and for assisting the constitution of highly needed open-source structural databases
Beschreibung:	Date Completed 27.08.2019 Date Revised 03.04.2024 published: Print-Electronic Citation Status MEDLINE
ISSN:	1097-458X
DOI:	10.1002/mrc.4737