NFDI Physical Sciences Joint Colloquium - John R. Helliwell (hybrid event)
Auditorium, building 5
Deutsches Elektronen-Synchrotron DESY, Hamburg
On behalf of the DAPHNE4NFDI (DAta from PHoton and Neutron Experiments) consortium, we are pleased to welcome John R. Helliwell to give a talk in the NFDI Physical Sciences Joint Colloquium at DESY.
John R. Helliwell is an Emeritus Professor of Chemistry at the University of Manchester, the Chairman of the Committee on Data of the International Union of Crystallography (IUCr) and the IUCr Representative to CODATA.
John's talk and the discussion will be streamed, however we would like to encourage everyone to come to Hamburg to attend the event in person (Registration is open until Dec 04, 2022).
Applying the FAIR Principles to Crystallography Data Publication – a use case for DAPHNE4NFDI?
Crystallography is a discipline which has strived for decades to ensure availability of its data with its publications. This has involved harnessing digital storage media at every stage of their development through punched cards, magnetic tapes, disks and exemplified today by ‘the cloud’. Crystallography has a highly developed databases’ infrastructure which commenced with the Cambridge Structure Database in the 1960s and to the Protein Data Bank from 1971 onwards. There are community-agreed processed diffraction data and model validation checks that are routinely made, known as the Crystallographic Information Framework [1]. Although this system is not perfect, it provides the best chance for ensuring reliability and thereby trust in what we do. This approach is summed up by the FAIR (Findable, Accessible, Interoperable, and Reusable) movement [2]. More generally, the funding agencies, in their response to governments and taxpayers, also seek faster discoveries and, if possible, better value for their money. Thus, raw data could be released for use beyond the original research team, usually after an embargo period of typically 3 years. There is an expansion of the synchrotron, X-ray laser and neutron facilities’ capacities to archive raw data [3]. The colossal expansion of the raw data archives presents excellent opportunities to all scientists, including users of the photon and neutron facilities. In Germany the National Research Data Infrastructure Germany (NFDI) is bringing proper data management tools and metadata harvesting to many science areas including the photon and neutron sciences. DAPHNE4NFDI (DAta from PHoton and Neutron Experiments) offers an exemplary approach to research raw data management strategy from proposal, to data catalogue to linking to publication. The case of unpublished raw data, and its release by the central facilities, poses a different range of challenges so as to effect ‘definitive reusability‘ as used so far within a Global Open Science Cloud Case Study between IUCr and PDBj+XRDa [4].
[1] The Committee for the Maintenance of the CIF Standard [2] M. D. Wilkinson et al. (2016) Comment: The FAIR Guiding Principles for scientific data management and stewardship Scientific Data. | 3:160018 | DOI: 10.1038/sdata.2016.18. [3] A. Gotz, J. R. Helliwell, T. Richter and J. Taylor (2021) The vital role of primary experimental data for ensuring trust in (Photon & Neutron) science. Zenodo. [4] J. R. Helliwell and G. Kurisu (2021) Diffraction Data
