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Raw diffraction data preservation and reuse: overview, update on practicalities and metadata requirements.

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Scientists are increasingly preserving and reusing raw crystallographic diffraction data. Various archives and improved metadata now support this open science initiative, requiring expanded training for crystallographers.

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Area of Science:

  • Crystallography and structural biology.
  • Data science and scientific archiving.

Background:

  • Growing interest in preserving and reusing raw scientific data, particularly crystallographic diffraction data.
  • The scientific community's shift towards an 'Open Science' model, driven by policy makers.
  • Diversity of instrumentation within the International Union of Crystallography (IUCr) and its Commissions.

Purpose of the Study:

  • To review current storage options for raw crystallographic diffraction data.
  • To highlight the case for raw data deposition and its benefits.
  • To discuss the implications of open science for crystallographers, including new opportunities and procedural changes.

Main Methods:

  • Review of existing literature and initiatives in scientific data preservation.
  • Analysis of various data archiving solutions, including university, discipline-specific, and public repositories.
  • Examination of metadata descriptor development for raw data types.

Main Results:

  • Multiple avenues exist for the preservation of raw crystallographic diffraction data.
  • Ongoing efforts to improve metadata descriptors for enhanced data discoverability and usability.
  • Case studies demonstrate the feasibility of complete open access to raw data.

Conclusions:

  • The infrastructure and organizational frameworks for raw crystallographic data preservation are established.
  • The adoption of open science principles necessitates enhanced skills and training for crystallographers.
  • Improved metadata is crucial for maximizing the value of archived raw diffraction data.