NMReData – a concise way to report NMR data and assigned structures

We had the privilege to contribute to a novel data format – NMReData – to report 1D and 2D NMR data and their assignments to chemical structures. To quote from NMReData.org: ” We use the existing “Structure Data Format” (suffix: .sdf) files containing a chemical structure (in the .mol format) and SDF tags. The SDF tags allows to associate to the structure diverse kinds of data (such as melting point, mass, etc.). The NMRedata initiative decided to define the format of a set of tags to include signals assignment, chemical shifts, couplings, lists of 2D correlations and links to the spectra. The format of these tags is an important part of the work of the initiative.”

The new format is supported by NMR instrument manufacturers such as Bruker, software vendors such as ACD Labs as well as journals, such as Magnetic Resonance in Chemistry.

The work has just been published in

Marion Pupier, Jean Marc Nuzillard, Julien Wist, Nils E Schlörer, Stefan Kuhn, Mate Erdelyi, Christoph Steinbeck, Antony J Williams, Craig Butts, Tim D W Claridge, Bozhana Mikhova, Wolfgang Robien, Hesam Dashti, Hamid R Eghbalnia, Christophe Far`es, Christian Adam, Kessler Pavel, Fabrice Moriaud, Mikhail Elyashberg, Dimitris Argyropoulos, Manuel Pérez, Patrick Giraudeau, Roberto R Gil, Paul Trevorrow, Damien Jeannerat: NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. In: Magnetic Resonance in Chemistry, 2018.

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