Pupier, Marion, Nuzillard, Jean-Marc ORCID: 0000-0002-5120-2556, Wist, Julien ORCID: 0000-0002-3416-2572, Schloerer, Nils E., Kuhn, Stefan ORCID: 0000-0002-5990-4157, Erdelyi, Mate ORCID: 0000-0003-0359-5970, Steinbeck, Christoph ORCID: 0000-0001-6966-0814, Williams, Antony J., Butts, Craig ORCID: 0000-0001-6678-8839, Claridge, Tim D. W., Mikhova, Bozhana, Robien, Wolfgang ORCID: 0000-0001-8565-7316, Dashti, Hesam, Eghbalnia, Hamid R., Fares, Christophe, Adam, Christian ORCID: 0000-0003-1449-7065, Kessler, Pavel, Moriaud, Fabrice, Elyashberg, Mikhail, Argyropoulos, Dimitris ORCID: 0000-0003-1187-7919, Perez, Manuel, Giraudeau, Patrick, Gil, Roberto R., Trevorrow, Paul and Jeannerat, Damien (2018). NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. Magn. Reson. Chem., 56 (8). S. 703 - 716. HOBOKEN: WILEY. ISSN 1097-458X

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Abstract

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.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Pupier, MarionUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Nuzillard, Jean-MarcUNSPECIFIEDorcid.org/0000-0002-5120-2556UNSPECIFIED
Wist, JulienUNSPECIFIEDorcid.org/0000-0002-3416-2572UNSPECIFIED
Schloerer, Nils E.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Kuhn, StefanUNSPECIFIEDorcid.org/0000-0002-5990-4157UNSPECIFIED
Erdelyi, MateUNSPECIFIEDorcid.org/0000-0003-0359-5970UNSPECIFIED
Steinbeck, ChristophUNSPECIFIEDorcid.org/0000-0001-6966-0814UNSPECIFIED
Williams, Antony J.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Butts, CraigUNSPECIFIEDorcid.org/0000-0001-6678-8839UNSPECIFIED
Claridge, Tim D. W.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Mikhova, BozhanaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Robien, WolfgangUNSPECIFIEDorcid.org/0000-0001-8565-7316UNSPECIFIED
Dashti, HesamUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Eghbalnia, Hamid R.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Fares, ChristopheUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Adam, ChristianUNSPECIFIEDorcid.org/0000-0003-1449-7065UNSPECIFIED
Kessler, PavelUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Moriaud, FabriceUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Elyashberg, MikhailUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Argyropoulos, DimitrisUNSPECIFIEDorcid.org/0000-0003-1187-7919UNSPECIFIED
Perez, ManuelUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Giraudeau, PatrickUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Gil, Roberto R.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Trevorrow, PaulUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Jeannerat, DamienUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-177368
DOI: 10.1002/mrc.4737
Journal or Publication Title: Magn. Reson. Chem.
Volume: 56
Number: 8
Page Range: S. 703 - 716
Date: 2018
Publisher: WILEY
Place of Publication: HOBOKEN
ISSN: 1097-458X
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
STAR FILE; SPECTRA; DATABASE; CHEMISTRY; QUALITYMultiple languages
Chemistry, Multidisciplinary; Chemistry, Physical; SpectroscopyMultiple languages
Refereed: Yes
URI: http://kups.ub.uni-koeln.de/id/eprint/17736

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