Abstract
A topical review is presented of the rapidly developing interest in and storage options for the preservation and reuse of raw data within the scientific domain of the IUCr and its Commissions, each of which operates within a great diversity of instrumentation. A résumé is included of the case for raw diffraction data deposition. An overall context is set by highlighting the initiatives of science policy makers towards an 'Open Science' model within which crystallographers will increasingly work in the future; this will bring new funding opportunities but also new codes of procedure within open science frameworks. Skills education and training for crystallographers will need to be expanded. Overall, there are now the means and the organization for the preservation of raw crystallographic diffraction data via different types of archive, such as at universities, discipline-specific repositories (Integrated Resource for Reproducibility in Macromol-ecular Crystallography, Structural Biology Data Grid), general public data repositories (Zenodo, ResearchGate) and centralized neutron and X-ray facilities. Formulation of improved metadata descriptors for the raw data types of each of the IUCr Commissions is in progress; some detailed examples are provided. A number of specific case studies are presented, including an example research thread that provides complete open access to raw data.
Highlights
Introduction and overviewRecent years have seen a growth in interest in retaining raw diffraction data sets collected for the determination of crystal and molecular structures
In the remainder of this Introduction, we introduce a recent workshop that concentrated on metadata in crystallographic and related experiments; we review the arguments for depositing raw data as a routine practice; and we place these activities in the context of global science policy initiatives
Crystallography and related structural sciences are fortunate in having a standardized approach to data characterization and management, known as the Crystallographic Information Framework (CIF; Hall & McMahon, 1995)
Summary
Recent years have seen a growth in interest in retaining raw diffraction data sets collected for the determination of crystal and molecular structures. A set of papers published in Acta Crystallographica Section D (Terwilliger, 2014) provided an overview of the reasons for archiving raw data in the field of macromolecular crystallography, models for doing so on a routine or large-scale basis, current practical initiatives, and the potential benefits for improving macromolecular structure models These papers highlighted the importance of assigning persistent identifiers to data sets to facilitate their management and long-term curation, and to ensure that each data set was characterized by rich metadata, both to facilitate discovery and to allow effective scientific reuse (Guss & McMahon, 2014; Kroon-Batenburg & Helliwell, 2014). The paper looks in more detail at the current and evolving mechanisms for the deposition of raw experimental data (especially X-ray diffraction images); at detailed requirements for metadata that describe archived data sets, in order to ensure the reproducibility of the derived scientific results; and at the steps forward
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