2021 Annual Report to Executive Committee

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Brian McMahon
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2021 Annual Report to Executive Committee

Post by Brian McMahon » Tue Mar 22, 2022 12:57 pm

Annual report (2021) from the Committee on Data of the IUCr (CommDat) to the IUCr Executive Committee

For 2021 there are the following matters to report:

(i) The IUCr Forum for Public Input to CommDat has had various new published reports and announcements posted there. These have been extensively accessed. The weblink is here: https://forums.iucr.org/viewforum.php?f=39 .

(ii) CommDat had participated fully in the Prague IUCr Congress Programme Committee and had organised the two Workshops on raw data usage in chemical and in macromolecular crystallography which immediately preceded it. Full details for both events can be found here: https://www.iucr.org/resources/data/com ... orkshop-cx and https://www.iucr.org/resources/data/com ... x-raw-data .
The chemical crystallography workshop (August 2021) has led to detailed ideas for next steps, which have been shared with the Chair of the Commission on Structural Chemistry.

(iii) Arising from these two Prague Congress workshops were questions about ownership of unpublished (or undeposited) research raw data by a Principal Investigator and/or the measuring experimentalist. It had not been possible to provide answers on this question and assistance was sought from CODATA at its 2021 General Assembly and this was redirected to the CODATA International Data Policy Committee (IDPC). This in turn led to two detailed discussions with the Rights and Responsibilities subgroup of the CODATA IDPC. The principle at issue was that a Principal Investigator was not necessarily able to delete ‘bad’ data, such as empty data frames, nor to authorise the timing of release of unpublished raw data. Ownership and control of research data actually varies around the world. The IUCr Journals’ IUCrData new article category Raw Data Letters (Main Editor Loes Kroon-Batenburg https://iucrdata.iucr.org/x/index.html ) offers Principal Investigators a new way of publishing raw diffraction data. These articles also offer data reusers a way to collaborate with the measuring team in publishing new analyses of raw data beyond the one initially imagined. A full report of the deliberations with the CODATA IDPC can be found at the IUCr CommDat Public Forum https://forums.iucr.org/viewtopic.php?f=39&t=445 .

(iv) The IUCr Executive Committee approved the following new members of the IUCr Committee on Data, whose data expertise is described below:
  • Dr Alice Brink, of the Chemistry Department, the University of the Free State, Bloemfontein, South Africa. Alice is a researcher in chemical and protein crystallography for targeting new medical imaging agents based on rhenium and technetium; her research encounters data interoperability challenges.
  • Dr Ian Bruno of the Cambridge Crystallographic Data Centre. He has strong activity within both IUPAC, the InChI Trust and the Research Data Alliance, with each of which we seek strong synergies and connections which Ian will bring into CommDat.
  • Professor Genji Kurisu, of the Institute for Protein Research, Osaka University and Director of the Protein Data Bank Japan (PDBj) and its associated raw diffraction data archive XRDa.
  • Dr Selina Storm, Project Manager of the EMBL Hamburg Beamlines at PETRA IV, an upgraded synchrotron currently being planned which will increase diffraction data rates. Selina is also a developer of high energy diffraction methodology in macromolecular crystallography.
(v) Dr Amy Sarjeant retired from CommDat on taking up a new post in industry. We are pleased to have retained Amy’s expertise as a consultant to CommDat. We heartily thank Amy for her contributions to CommDat since 2017.

(vi) The checkcif for raw diffraction data initiative has been realised in its core details to accompany the launch of IUCrData’s new article category Raw Data Letters. This was led by Loes Kroon-Batenburg with the assistance of ESRF Andy Gotz (CommDat members), EuroXFEL (Fabio Dall’Antonia) and James Hester (COMCIFS Chair). We imagine that the availability of this will also assist with synchrotron, X-ray laser and neutron metadata and data archive robustness.

(vii) Close ties remain strong with COMCIFS, the IUCr technical committee maintaining the CIF standard, which is Chaired by James Hester. James has been a very active member of CommDat and is involved in the Raw Data Letters initiative (see above point vi).

John R Helliwell
Chair, IUCr Committee on Data
Brian McMahon
Secretary, IUCr Committee on Data

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