The (pre)history of CommDat

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Brian McMahon
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The (pre)history of CommDat

Post by Brian McMahon » Thu Mar 31, 2022 5:30 pm

Following a conversation with John Helliwell and Wladek Minor, it was suggested that the following historical sketch might be of some interest:


The IUCr Commission on Crystallographic Data was one of the original commissions in 1948, demonstrating the early recognition by the IUCr of the importance of data quality. The original membership was F. W. Matthews (Chair), Dorothy Hodgkin, H. W. Rinn and A. J. C. Wilson. Among its activities, it was involved with (and represented on) CODATA from soon after that organisation's foundation in 1966, was the active sponsor of the Standard Crystallographic File Structure that predates CIF, and was a nominal sponsor of the CIF project. It also took a lively interest in the publlication of crystallographic data, both in journals and in printed compilations that preceded the devlopment of electronic databases. The history of the Commission can be followed through the triennial Congress reports at https://www.iucr.org/iucr/cong .

The Commission of course was aware of, and frequently participated in, the development of the crystallographic database organisations. By the mid 1990s the CCDC, PDB, ICSD and ICDD were strong autonomous organisations, and were individually active in matters of data quality and validation; initiatives in those directions were increasingly being driven by the individual databases rather than worked on cross-domain by the Commission. The Commission was therefore discontinued, and an advisory Committee on Crystallographic Databases was formed to report developments to the IUCr Executive Committee. This body was constituted of representatives of the individual database organisations, and ran from 1996 until 2009.

By that time the database organisations were all running smoothly and the Committee's function was becoming one of routinely reporting "business as usual". The Executive Committee therefore replaced it with a Working Group of Database Users, chaired by Claude Lecomte. This was, intended to canvass input from practising crystallographers (with representatives from various structural Commissions) rather than the database managers. However, this never really gained momentum. Presumably users were either content with the services and activities of the databases, or took up their concerns directly with the databases.

The Working Group met only once, at the 2011 Congress in Madrid. At that time, the DDDWG (Diffraction Data Deposition Working Group) had recently been formed as a separate working group to address the specific topic of raw diffraction data deposition. There was a DDDWG meeting at the Congress, and I attended Claude's meeting to report on the formation and direction of travel of the DDDWG. This was the only item on their agenda, and the Chair reported back that he did not see any purpose for the Database Users' WG and that the DDDWG initiative represented the most useful IUCr activity related to data at that point.

The DDDWG ran from 2011 to 2017 and fulfilled its terms of reference. But it was clear that its activities were extending into areas beyond its intial remit. This, coupled with CODATA's call for all Unions to have a Commission or similar body dedicated to data, prompted the request for a standing Committee on Data (CommDat), which the EC formally established in 2016.

It is also worth mentioning the activities of the Electronic Publishing Committee (1993-2009) chaired by Ted Maslen and Howard Flack, which was also very active and productive and ran in parallel with the Database Committee. There was much interaction and synergy between the two bodies, and they were seen as complementary. This period covered the adoption by the journals of CIF-based workflows and transformed the processes for abstracting data from the literature.

Despite the hiatus from 2011 to 2016 of an IUCr body dedicated to data matters in general, it is clear that there has always been a strong institutional emphasis on the importance of data quality and its relevance to the quality of the research literature, considerations that remain strong to the present day.

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