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Bringing spectroscopy into the COMCIFS fold

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIF Standard (COMCIFS)" <comcifs@iucr.org>
  • Subject: Bringing spectroscopy into the COMCIFS fold
  • From: James Hester <jamesrhester@gmail.com>
  • Date: Thu, 23 Feb 2017 10:58:44 +1100
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Dear COMCIFS,

I have been advised by Saulius Grazulis from the Crystallographic Open Database that their SOLSA project has decided to use  the CIF format in order to capture spectroscopic data (e.g. raman, drift, uv-vis, ir) generated during preliminary characterisation of samples.  This group are interested in collaborating with the broader spectroscopic community and to go through the process of getting these dictionaries into the IUCr core collection.

As an expanded dictionary collection has implications for IUCr office workload and workload for those of us involved with dictionary construction and maintenance, I thought I would pass this information out to you for your thoughts on how to proceed. My own opinion, for what it's worth, is that we (COMCIFS/IUCr) can just about handle it, especially if we can bring a few more members up to speed on DDLm.  There is also the broader philosophical question of how involved the IUCr should be in spectroscopy.

Those of you involved with spectroscopy may want to advise on any standards that already exist, whether ad-hoc (e.g. a format accepted by popular software) or from a standards group. I am aware that there are NeXus descriptions for quite a number of facility-based spectroscopic experiments (see http://download.nexusformat.org/doc/html/classes/applications/index.html#application-definitions). The spectroscopic techniques potentially under discussion are raman, drift, IR, UV, visible, electron spin resonance and XRF.

all the best,
James.

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