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The actual draft report for 2013

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIF Standard (COMCIFS)" <comcifs@iucr.org>
  • Subject: The actual draft report for 2013
  • From: James Hester <jamesrhester@gmail.com>
  • Date: Thu, 27 Mar 2014 12:11:45 +1100
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The draft report follows:

COMCIFS report 2013

COMCIFS is charged with maintaining and developing the
Crystallographic Information Framework (CIF) on behalf of the IUCr.
The past decade has seen a great deal of effort expended on updating
the set of standards that underpin CIF, with major emphasis on
improving the language used to define dataitems in CIF dictionaries. A
key aspect of these developments is the encoding in a human- and
machine- readable way of the relationships between different
quantities. With the new standards now stabilised, the focus has
shifted towards implementation and creation of tools and dictionaries
that leverage these standards. This year has seen a major step
forward in this work, with the release of IUCr-funded software that
can use the rich information in these new-style dictionaries, for
example, to validate values in a CIF file. An intense and highly
successful two-day workshop was held in Warwick in August to discuss
the new standards and software. This was followed by a well-attended
one day data management symposium immediately prior to the ECM.

As part of its remit, COMCIFS identifies and encodes new datanames.
COMCIFS has offered this expertise to the various IUCr commissions as
they embark on their own processes of metadata codification in line
with the Diffraction Data Deposition Working Group's recommendations
accepted by the IUCr executive.

In a related vein, as other scientific disciplines begin to formalise
data archiving and transfer, overlap with IUCr definitions becomes
likely. Harmonisation of definitions is desirable to minimise the
work required when translating or ingesting such foreign datafiles.
NeXuS is a major emerging standard for raw data archiving at
large-scale facilities which overlaps significantly with imgCIF for
single-crystal crystallography. A major step forward in 2013 was a
joint decision of the Nexus International Advisory Committee and
COMCIFS to work together on harmonised datanames, the result of which
will be that raw datafiles written according to specific NeXuS
standards may be routinely read in by CIF software and vice versa. A
draft standard and accompanying changes to CIF community software are
already available. This work sets an important and promising
precedent for collaboration and harmonisation of data standards
throughout the sciences.

Over the coming year COMCIFS will initiate a review of the current
core CIF dictionary and a group led by J. Kaduk will look at improving
checkCIF handling of powder data files. Further software leveraging
the new CIF standards is also under development by various COMCIFS
members, and the long-awaited twinning dictionary will be published.

James Hester, chair
comcifs mailing list

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