Raw Diffraction Data Reuse: Advances, Challenges, FAIR Principles, and Archiving Practices

What is it about?

This article presents an overview of the discussions and papers arising from the CommDat workshop and related microsymposia at the IUCr2023 Congress, focusing on the challenges and opportunities in the reuse and archiving of raw diffraction data. The scope includes current practices in raw data sharing, the adoption of FAIR principles, and the development of infrastructure such as Raw Data Letters and specialized archives to facilitate data retrieval and re-analysis. Key themes include the benefits and technical hurdles of data interoperability, the impact of advances in detector technologies on data volumes, and the resulting challenges in storage costs and energy consumption. The article discusses approaches to data compression, including both lossless and lossy methods, and evaluates trade-offs in data retention strategies within large-scale facilities. It further addresses the importance of metadata capture and validation for enhancing data reusability and enabling machine learning applications. The inclusion of perspectives from various crystallographic subfields, such as powder diffraction and macromolecular crystallography, highlights discipline-specific needs and innovations in data management. Overall, the article underscores the evolving landscape of raw diffraction data stewardship, emphasizing collaborative efforts, persistent challenges, and the necessity for ongoing methodological refinement.

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Why is it important?

This article summarises recent developments and ongoing discussions regarding the archival, sharing, and reuse of raw diffraction data in crystallography, as presented at the CommDat workshop and related events at the IUCr2023 Congress. The article is significant for its synthesis of current practices, challenges, and innovations in managing large-scale scientific data, which are increasingly relevant as scientific communities move toward Open Science and data-intensive research. The broader relevance lies in fostering more transparent, reproducible, and efficient scientific workflows, as well as enabling new discoveries through data interoperability and reanalysis. Key Takeaways: 1. This review article highlights the growing emphasis on the adoption of Open Science and FAIR data principles in the crystallography community, supported by both policy changes and new publication formats such as Raw Data Letters, which aim to facilitate greater data accessibility and reuse. 2. The article examines the technical and logistical challenges associated with the storage, management, and processing of large volumes of raw diffraction data, including issues related to data compression, carbon footprint, and the necessity to make informed decisions about which data to preserve long-term. 3. The review compiles examples of evolving infrastructure, metadata standards, and community-driven initiatives—such as proteindiffraction.org, SBGrid databank, and the DAPHNE4NFDI consortium—that are enabling improved data validation, interoperability, and secondary data analysis across various subfields of crystallography.