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Re: Bringing spectroscopy into the COMCIFS fold

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
  • Subject: Re: Bringing spectroscopy into the COMCIFS fold
  • From: Peter Murray-Rust <pm286@cam.ac.uk>
  • Date: Thu, 23 Feb 2017 09:25:06 +0000
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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@gmail.com> wrote:

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,

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Peter Murray-Rust
Reader Emeritus in Molecular Informatics
Unilever Centre, Dept. Of Chemistry
University of Cambridge

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