cheminfo / nmr-dataset1

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nmr-dataset1

Preparing and uploading data

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.

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