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[dddwg] IUCr Commissions: pleased to see your various actions &initiatives

• To: IUCr Working Group on Diffraction data Deposition <dddwg@iucr.org>
• Subject: [dddwg] IUCr Commissions: pleased to see your various actions &initiatives
• From: John Helliwell <john.helliwell@manchester.ac.uk>
• Date: Fri, 26 Feb 2016 16:32:16 +0000

Dear Colleagues, We are pleased to see the various actions and initiatives by the IUCr Commissions reported in this mailing list and off list that have been received. Specifically we know of work by individual commissions on the task placed before them at Madrid and repeated in Montreal of "defining their  commission's  metadata for raw diffraction data" namely:- EXAFS; Small angle scattering; High pressure; Biological Macromolecules. The ICDD has been active on the harnessing of raw data sets for some time and reported to us in Rovinj that they now have incorporated 10,000 raw powder diffraction data sets into their powder diffraction file. The Commission on Powder Diffraction is planning  further work on neutron powder diffraction raw data and will liaise with the Commission on Neutron Scattering as appropriate. The Commission on Structural Chemistry had enthusiastic participants in Madrid, Bergen and Rovinj DDDWG events. We are hopeful therefore for their written documentation soon eg which could be presented formally at our next Workshop planned at the ACA in New Orleans. Overall, this gathering momentum across many of the IUCr Commissions in defining their metadata for raw data underpinning all their research activities has brought the chance for serious involvement of the existing, in depth, expertise within the broad reach of Comcifs. Indeed a prominent talk by the Comcifs Chair James Hester at the Rovinj DDDWG Workshop is especially significant. A 'checkcif for raw data' for each IUCr Commission is now an agreed joint objective of DDDWG and Comcifs. In the wider research scene the development of quite a number of different types of raw data repositories, local and national, is of especial note. The moving of large data sets, whilst not the size of barrier to data exchange as it used to be that the dddwg identified and the reason why we advocated a flexible approach to archiving as long as data set dois were secured, is in any case a problem being side stepped by the many places with highly developed local initiatives. We hope the above short summary is a useful mid term report as we all approach the suggestions for and detailed planning of events at IUCr Hyderabad. All best wishes, John and Brian Emeritus Prof of Chemistry John R Helliwell DSc_Physics Perspectives in Crystallography

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