TY - JOUR
T1 - NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
AU - Pupier, Marion
AU - Nuzillard, Jean Marc
AU - Wist, Julien
AU - Schlörer, Nils E.
AU - Kuhn, Stefan
AU - Erdelyi, Mate
AU - Steinbeck, Christoph
AU - Williams, Antony J.
AU - Butts, Craig
AU - Claridge, Tim D.W.
AU - Mikhova, Bozhana
AU - Robien, Wolfgang
AU - Dashti, Hesam
AU - Eghbalnia, Hamid R.
AU - Farès, Christophe
AU - Adam, Christian
AU - Kessler, Pavel
AU - Moriaud, Fabrice
AU - Elyashberg, Mikhail
AU - Argyropoulos, Dimitris
AU - Pérez, Manuel
AU - Giraudeau, Patrick
AU - Gil, Roberto R.
AU - Trevorrow, Paul
AU - Jeannerat, Damien
PY - 2018/8/1
Y1 - 2018/8/1
N2 - 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.
AB - 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.
KW - Automatic structure verification
KW - computer-assisted structure elucidation (CASE)
KW - data format
KW - database
KW - extracted data
KW - NMR
KW - NMR record
KW - NMReDATA
UR - http://www.scopus.com/inward/record.url?scp=85049348240&partnerID=8YFLogxK
U2 - 10.1002/mrc.4737
DO - 10.1002/mrc.4737
M3 - Article (Academic Journal)
C2 - 29656574
AN - SCOPUS:85049348240
SN - 0749-1581
VL - 56
SP - 703
EP - 715
JO - Magnetic Resonance in Chemistry
JF - Magnetic Resonance in Chemistry
IS - 8
ER -