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Re: Proposal of additional CIF data items

  • To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group<coredmg@iucr.org>
  • Subject: Re: Proposal of additional CIF data items
  • From: "Herbert J. Bernstein" <yayahjb@gmail.com>
  • Date: Mon, 9 Mar 2020 10:44:16 -0400
  • Cc: Loes Kroon-Batenburg <l.m.j.kroon-batenburg@uu.nl>, Andreas Foerster <andreas.foerster@dectris.com>, Mark Koennecke <mark.koennecke@psi.ch>, John Helliwell <john.helliwell@manchester.ac.uk>, James Hester <james.r.hester@gmail.com>, Benjamin Watts <benjamin.watts@psi.ch>, stephen.burley@rcsb.org
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Dear Colleagues,
  This is a very important and useful set of discussion threads.  They will be even more important and useful if there is
strong coordination among the small molecule and MX communities on how this metadata is recorded and reported,
as well as among the archives and those responsible for the data collection hardware, processes and pipelines.  While
it is not essential to harmonize all metadata tags involved, the more we do harmonize them the more likely they are to
be filled in and used correctly.  In particular I would suggest continuing the excellent past practice of having matching
pairs of coreCIF and mmCIF tags where possible and maintaining a concordance with the relevant  NeXus/HDF5
application definitions.

On Fri, Mar 6, 2020 at 11:16 AM Natalie Johnson <njohnson@ccdc.cam.ac.uk> wrote:

Dear CoreDMG,

I am a data integrity research scientist working at CCDC and a newly appointed observer on COMCIFS. As part of my work at CCDC, I have been looking at CIF completeness and the content of CIF fields in the data we store.

I am writing to propose a number of new CIF data items for discussion by the mailing list. These are attached to this email as a PDF. Several people from the CCDC and the IUCr have been working on the attached proposal, which covers the following topics:

1)     Recognition of scientist(s) responsible for data collection

2)     Addition of ORCiD identifiers to AUDIT_AUTHOR and related categories

3)     Addition of AUDIT_SUPPORT category to core dictionary

4)     Capturing information about experimental facilities

We would like to open up discussion to the coreDMG mailing list and invite any comments on these proposals. We hope to receive comments by the 31st of March 2020 to allow us to update the proposals as necessary.

I look forward to reading your remarks.

Best wishes,



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Natalie Johnson
Data Integrity Research Scientist

Phone: +44 1223 3-36032
Email: njohnson@ccdc.cam.ac.uk

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