IR spectroscopy - format for the assignment of IR spectra

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IR spectroscopy - format for the assignment of IR spectra #1

Open djeanner opened 4 years ago

djeanner commented 4 years ago

Is there a file format, or convention used for the interpretation of IR spectra. Specialists are welcome to comment? One method could be to use .sdf files to associate a .mol structure with the data. In this manner the bond of the molecules (from the .mol block) could linked to specific IR band in a computer-reasable manner.

djeanner commented 4 years ago

We started working here: https://chemedata.github.io/IReDATA/