Introducing Raw Data Letters: FAIR-Compliant Crystallographic Data Sharing in IUCrData

What is it about?

This article introduces a new section, Raw Data Letters, in IUCrData, aimed at publishing concise reports on crystallographic raw data sets from X-ray, neutron, or electron diffraction experiments across biological, chemical, materials science, and physics disciplines. The methodology involves providing persistent links to raw data, ensuring the data adhere to the FAIR principles—Findable, Accessible, Interoperable, and Reusable—with particular emphasis on the accuracy and completeness of metadata. The scope includes a range of data types, such as solved structures with overlooked features, unsolved data with notable characteristics, and reanalyses using advanced methods, all while ensuring proper attribution for data collection and subsequent analysis. The article discusses the challenges related to diverse data formats and metadata quality, proposing the use of the imgCIF format and a core metadata list, which extends the NeXus/HDF5 NxMx Gold Standard. It highlights the need for tools to extract and validate metadata from various raw data formats, considering the heterogeneity of detectors and data sources. The initiative supports broader open science policies and aligns with global efforts to make scientific data openly accessible and reusable. Ultimately, Raw Data Letters are positioned as a means to enhance data visibility, promote re-use, and ensure that valuable raw crystallographic data is preserved and accessible for future research and methodological development.

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Why is it important?

This article introduces the new "Raw Data Letters" section in IUCrData, outlining its purpose to promote the sharing, visibility, and reuse of raw crystallographic data in alignment with open science and FAIR data principles. The article discusses the motivations, implementation strategies, and broader implications for data management and research transparency within the crystallographic community. Key Takeaways: 1. The Raw Data Letters section will provide short, peer-reviewed publications describing raw crystallographic data sets—including metadata and persistent links—enabling other researchers to access and reuse the data for further analysis, method development, or structural interpretation. 2. The initiative supports open science by endorsing the FAIR (Findable, Accessible, Interoperable, Reusable) principles, emphasizing the necessity of accurate and complete metadata, standardized data formats, and persistent identifiers to ensure long-term utility and credit attribution. 3. Advances in data storage, internet bandwidth, and available repositories now make routine deposition and sharing of raw diffraction data feasible, and the IUCr’s coordinated efforts—including metadata standards and validation tools—are designed to facilitate broad, discipline-spanning participation and interoperability.