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Crystallographic Data Publication at Source

Crystallographic Data Publication at Source. International Union of Crystallography Peter R. Strickland and Brian McMahon IUCr 5 Abbey Square Chester CH1 2HU bm@iucr.org. Crystal Grid Workshop University of Southampton Thursday 16 September 2004. International Union of Crystallography.

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Crystallographic Data Publication at Source

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  1. Crystallographic Data Publication at Source International Union of Crystallography Peter R. Strickland and Brian McMahon IUCr 5 Abbey Square Chester CH1 2HU bm@iucr.org Crystal Grid Workshop University of Southampton Thursday 16 September 2004

  2. International Union of Crystallography • International Scientific Union (ICSU) • Publisher: 7 (8) primary research journals, of which 2 (3) predominantly report crystal structures • Commission on Journals • Fosters cooperation between public curated databases (CCDC, ICSD, PDB, CrystMet, ICDD…) • Committee on Crystallographic Databases • Promotes data exchange standards (CIF, mmCIF, CBF/imgCIF…) • Committee on the Maintenance of the CIF Standard (COMCIFS) • Representatives on ICSTI and CODATA • Committee on Electronic Publication, Dissemination and Storage of Information

  3. Objectives • Support availability of data to public domain • Quality assurance: validation and audit reports (‘checkCIF’) • Promote use of data exchange standards • Facilitate transfer of data to curated databases and journals • Provide bidirectional links between data and publications • Information discovery – distributed search/retrieval mechanisms • Ensure long-term preservation and access • Model for other subject-centric aggregators/value adders • Complementary to institutional/national efforts

  4. http://checkcif.iucr.org

  5. Metadata requirements (1):High-level resource discovery • Branch of science: crystallography, chemistry, materials • Nature of data set: crystal structure determination • Type of experiment: single-crystal, powder, electron diffraction • Experimental parameters: rotating-anode, area detector • Type of compound: inorganic, organic, metal-organic, protein • Purpose of study: full structure determination, phase transition, characterisation/identification, phasing, calibration • Identification: compound name, formula • Description of associated data files: images, structure factors, validation reports, refinement restraints, structure model • Intellectual property rights

  6. Metadata requirements (2):Crystal structure characterisation Suggestion for a minimum common data set for small-molecule structures: Data items that are necessary to be able to generate a checkCIF report

  7. Ways in which IUCr can help Short term • Expose journal articles and CIFs via OAI-PMH • Collaborate on metadata specification • Advocacy through Committee on Crystallographic Databases, CODATA Longer term • Provide web index to data ‘publishers’ such as eBank • Validation analysis (checkCIF etc.) • Search engine • Mirror/archive content

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