Applying the FAIR Principles to Raw X-Ray Diffraction Data For Reproducibility of Our Publications

Applying the FAIR Principles to Raw X-Ray Diffraction Data for Reproducibility of Our Publications

John R Helliwell

Chairman of the Committee on Data of the International Union of Crystallography (IUCr) and IUCr Representative to CODATA

Leading photon and neutron research facilities in the world offer users access to cutting-edge diffraction instruments. At the frontier of scientific data management, there are two driving forces. Firstly, the scientific community itself, whose trustworthiness has been questioned through a perceivable lack of reproducibility of experimental results [1]. The scientists' shield from such wounding criticism is by attaching their data (raw, processed, and derived) to their publications, a methodology championed by astronomers and crystallographers. This approach is summed up by the FAIR (Findable, Accessible, Interoperable, and Reusable) movement [2]. Secondly, 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 should be released for use beyond the original research team, usually after an embargo period of typically 3 years. The funding agencies see it as a grand principle of Open Science brought into operation for Public Good. My perception is that the raw data archiving needs of the scientists (i.e. linking with their publications and database depositions) are much less daunting to the facilities’ data management provision because it “only” requires preservation of the exploited subset of the collected raw data volume. In contrast, the third-party use beyond the measuring team, favoured by governments and their funding agencies in Europe, does assume storage of all raw data by the facility. The facilities’ users gain a major advantage from the professional management of their raw data provided by the facilities. This expansion of the facilities’ capacities to archive raw data continues at pace [3] with our sources, like SSRL and LCLS II, and the detectors placed on their beamlines, collecting data at higher volumes and rates. My talk will explore these philosophies of progress and needs. I will compare X-rays, neutrons, and electrons as probes of the atomic structure of matter as well as their different sub-disciplines and stages of community consultations, such as via the IUCr Commissions. The colossal expansion of the raw data archives presents excellent opportunities to all scientists, including users of the photon and neutron facilities. Just how we do it requires careful community consultation to derive the most significant benefit and lowest cost. An overarching question is “Just who does own research data” [4].

[1] National Academies of Sciences, Engineering, and Medicine 2019. Reproducibility and Replicability in Science. Washington, DC: The National Academies Press. https://doi.org/10.17226/25303.

[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. https://doi.org/10.5281/zenodo.5155882.

[4] J. R. Helliwell (2022) Just who does own research data? IUCr Committee on Data Public Forum https://forums.iucr.org/viewtopic.php?f=39&t=445

Acknowledgements

I am grateful to the members of the Committee on Data of the International Union of Crystallography (IUCr) and CODATA colleagues. Any errors or misperceptions are my own.