Bringing spectroscopy into the COMCIFS fold

James Hester jamesrhester at gmail.com
Wed Feb 22 23:58:44 GMT 2017


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.

-- 
T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148
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