standards > model/format > bsg-s001220
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ready Nuclear Magnetic Resonance Extracted Data Format

Abbreviation: NMReDATA


General Information
The Nuclear Magnetic Resonance Extracted Data Format (NMReDATA) associates NMR parameters extracted from 1D and 2D spectra of organic compounds to the proposed chemical structure. The format includes 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.



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Publication for citation  NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. Pupier M,Nuzillard JM,Wist J,Schlorer NE,Kuhn S,Erdelyi M,Steinbeck C,Williams AJ,Butts C,Claridge TDW,Mikhova B,Robien W,Dashti H,Eghbalnia HR,Fares C,Adam C,Kessler P,Moriaud F,Elyashberg M,Argyropoulos D,Perez M,Giraudeau P,Gil RR,Trevorrow P,Jeannerat D; Magn Reson Chem ; 2018; 10.1002/mrc.4737;


Record added: July 16, 2018, 7:46 p.m.
Record updated: March 5, 2020, 10:02 a.m. by The FAIRsharing Team.

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

Pupier M,Nuzillard JM,Wist J,Schlorer NE,Kuhn S,Erdelyi M,Steinbeck C,Williams AJ,Butts C,Claridge TDW,Mikhova B,Robien W,Dashti H,Eghbalnia HR,Fares C,Adam C,Kessler P,Moriaud F,Elyashberg M,Argyropoulos D,Perez M,Giraudeau P,Gil RR,Trevorrow P,Jeannerat D
Magn Reson Chem 2018

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  • 200021_147069 (State of Geneva, Switzerland)

  • 200021_147069, 206021_128746, 206021_128746 (Swiss National Sciences Foundation (SNCF))

  • 580/3‐1 (Deutsche Forschungsgemeinschaft)

  • P41GM111135, P41GM103399 (National Institutes of Health (NIH), Bethesda, MD, USA)