Bringing spectroscopy into the COMCIFS fold

[Peter Murray-Rust]

I have been interested in getting chemical spectroscopists to adopt
standards for publishing and sharing data for at least 20 years. In short:
there needs to be communal will and there isn't enough to drive a useful
process. There are standards - starting with JCAMP - which work for many
potential uses. JCAMP - 30 years old - can do much of what is required for
small to medium data sets and especially where there is a single technique.

NIST / ASTM are creating ANIML https://www.animl.org/ which is about 10
years old. I don't know what its trajectory is. It seemed bloated before
any releases - e.g. it had 5 shells, including vendor.

Spectroscopy is more technically more varied and difficult than
crystallography. There are proprietary instrument formats, deliberate
vendor lock-in, complex multidiscipline experiments, data vendors, etc.

Unless there is a clear organisation with a future driving the process I
think years could be spent getting nowhere.

In short unless there is a strong spectroscopy champion I would not develop
in advance of market pull.


On Wed, Feb 22, 2017 at 11:58 PM, James Hester <jamesrhester at gmail.com>
wrote:

> 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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>
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>


-- 
Peter Murray-Rust
Reader Emeritus in Molecular Informatics
Unilever Centre, Dept. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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