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: “Â We use the existingÂ âStructure Data Formatâ (suffix: .sdf) filesÂ containing aÂ chemical structure (in the .mol format)Â 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 includeÂ signals assignment, chemical shifts, couplings, lists of 2D correlations and links to the spectra.Â TheÂ format of these tagsÂ 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 [tpsingle key=”Pupier:2018jo” link=true]
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