[Cod-bugs] Raman spectral data from rod files

[Andrius Merkys]

Dear Matthias,

On 2025-02-27 17:14, Matthias Opitz wrote:
> I was wondering, and I've been thinking about it for hours, whether and 
> how you can see the *Raman data as a spectrum* in the ROD? Or, more 
> important, how can you extract the JCAMP-DX data of the *spectrum *from 
> the rod file? Is there a converter, a tool? In any case, I don't really 
> understand it, I haven't found anything.

In the ROD, spectra are included in CIF files. You may find them under 
the following CIF loop:

loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity

You should be able to extract them in tabular format using 'cifvalues' 
tool from 'cod-tools' software package [1]. Conversion of ROD CIF files 
to JCAMP-DX used to work on the ROD website, but now it seems to be 
broken. I can send you the archive of all ROD CIF files converted to 
JCAMP-DX if you wish.

Best wishes,
Andrius

[1] https://wiki.crystallography.net/cod-tools/

-- 
Andrius Merkys
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lithuania

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