Each dataset corresponding to one molecule is stored in a folder that has as name the cas number of the product.
In this folder we will find the corresponding jcamps as well as a file structure.mol that contains the molfile of the chemical structure.
- 13c.dx
- 13c.fid.dx
- 1h.dx
- 1h.fid.dx
- cosy.dx
- cosy.ser.dx
- dept135.dx
- dept135.fid.dx
- hmbc.dx
- hmbc.ser.dx
- hsqced.dx
- hsqced.ser.dx
- structure.mol
- CAS.nmredata.sdf
In order to export property the data from topspin the following settings should be used:
Select 'save data set in a JCAMP-DX file'. The most space-saving option ('type of archive file') is JCAMP DIFF/DUP. To only store the FID, change the content of the field 'Include these data types' to FID (default 'rspec + ispec'). For 2D experiments, JCAMP DIFF/DUP and the selection ('Include these data types') for real part, 'RSPEC', needs to be selected for processed spectra, or 'FID' for unprocessed serial files.
A list of currently available datasets can be found here: https://github.com/cheminfo/nmr-dataset1/blob/master/data/table-of-structures.pdf