Direct link to the wiki pages of the Initiative


Scope  

The goal of the NMReDATA initiative is to introduce a manner to associate chemical structures to the data extracted from NMR spectra. We call these data (chemical shifts, scalar couplings, etc.) NMReDATA (for “NMR-extracted data"). We have, in particular, in mind the data resulting from “full analysis”: the results of the analysis of organic compounds using set 1D 1H, 13C, etc. and 2D COSY, HSQC,  HMBC, etc. spectra.

SDF file containing NMReDATA  

 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.

Screenshot 2017-06-21 09.39.07


  We recommend to use the suffix .nmredata.sdf for SDF files containing NMReDATA.

NMR records  

  In order to facilitate the association of the spectra to the .sdf files, we give a defined meaning to “NMR records”.  

  An NMR record is a database entry or a folders including the .sdf file (containing the chemical structure and the NMReDATA) and the folders including the relevant NMR spectra (with FID, acquisition and processing parameters in the manufacturer’s format). In order to facilitate transfers and exchanges of records, the folder can be compressed in the .zip format. We recommend naming compressed NMR records with the suffix .nmredata.zip.

  The NMR records (and the included .sdf file) will be generated by computer-assisted structure elucidation software or web-based tools. (see partners of the initiative)


just struct nmr record

  More datails on the wiki pages of the NMReDATA initiative

Important benefits of the new format

- Improved quality of the NMR data for researchers and the community

- Straightforward inclusion of NMR data in reports and journal articles

- Simplified referee work

- Compatibility with electronic storage in database

-  Easier comparison of dataset

-  Improved searchability of NMR data



The problem(s) with the current practice

- The text used to describe 1D spectra is difficult to read by computers.

- The tables used to list 2D correlations are impossible to read by computers.

- The chemical drawing (images) are very difficult to read by computers. Moreover computers would have serious difficulties to link structures and NMR data and even more to read the numbering/labeling used on the structure.


Selected references

Human- and computer-accessible 2D correlation data for a more reliable structure determination of organic compounds. Future roles of researchers, software developers, spectrometer managers, journal editors, reviewers, publisher and database managers toward artificial-intelligence analysis of NMR spectra

        D. Jeannerat, Magn. Reson. in Chem., 2017, 55, 7-14.

Dissemination of original NMR data enhances reproducibility and integrity in chemical research

        J. Bisson, C. Simmler, S.-N. Chen, J. B. Friesen, D. C. Lankin, J. B. McAlpine, G. F. Pauli, Nat. Prod. Rep., 2016, 33, 1028

A Critical Evaluation of the Quality of Published 13C NMR Data in Natural Product Chemistry.

        W. Robien, In: Progress in the Chemistry of Organic Natural Products, 2017 Kinghorn A., Falk H., Gibbons S., Kobayashi J. (eds), vol 105, pp 137-215, Springer, Cham

Suggest adding other articles!


Managed by D. Jeannerat, university of Geneva