From Matthias.Opitz at bpt.eurofinseu.com Thu Feb 27 17:14:35 2025 From: Matthias.Opitz at bpt.eurofinseu.com (Matthias Opitz) Date: Thu, 27 Feb 2025 15:14:35 +0000 Subject: [Cod-bugs] Raman spectral data from rod files Message-ID: Dear colleagues, 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. Thanks for the help, the project is really great! Would be very helpful, if I could compare my Raman data with it. Kind regards Matthias _____________________________________ Matthias Opitz, Senior Laboratory Scientist -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: From andrius.merkys at gmail.com Fri Feb 28 11:31:22 2025 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Fri, 28 Feb 2025 11:31:22 +0200 Subject: [Cod-bugs] Raman spectral data from rod files In-Reply-To: References: Message-ID: <90068a11-de8b-418f-96e1-894288b1b21d@gmail.com> 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, Saul?tekio al. 7 LT-10257 Vilnius, Lithuania -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From andrius.merkys at gmail.com Fri Feb 28 13:03:15 2025 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Fri, 28 Feb 2025 13:03:15 +0200 Subject: [Cod-bugs] Raman spectral data from rod files In-Reply-To: References: <90068a11-de8b-418f-96e1-894288b1b21d@gmail.com> Message-ID: Dear Matthias, On 2025-02-28 12:02, Matthias Opitz wrote: > I've just looked at these cod-tools, thanks for the tip. However, it > looks a bit cryptic, and Linux could be more of a problem at the moment. > > So, as you mentioned, the archive with all the data as JCAMP-DX would be > great and I would really appreciate that. Many thanks! > Could you send this as email attachment, or Wetransfer or something > similar? I have placed all ROD entries converted to JCAMP-DX here: https://www.crystallography.net/.15e910513e146439005201e39a5a48beffa7e17a/rod.tar.xz Please let me know when you download so I can remove it. Hope this helps, Andrius -- Andrius Merkys Vilnius University Institute of Biotechnology, Saul?tekio al. 7 LT-10257 Vilnius, Lithuania -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.