publisher perspective ebank/r4l/spectra joint consultation workshop london metropole hotel 20...
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Publisher perspective
eBank/R4L/SPECTRa Joint Consultation WorkshopLondon Metropole Hotel 20 October
2006
International Union of Crystallography
• International Scientific Union (ICSU)• Publisher: 8 primary research journals
– 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
IUCr publishing operationsJournals
– Acta Crystallographica Section A, 6 issues, 700 pp.
– Acta Crystallographica Section B, 6 issues, 1000 pp.
– Acta Crystallographica Section C, 12 issues, 1500 pp.
– Acta Crystallographica Section D, 12 issues, 1800 pp.
– Acta Crystallographica Section E, 12 issues, 8000 pp.
– Acta Crystallographica Section F, 12 issues, 1200 pp.
– Journal of Applied Crystallography, 6 issues, 1100 pp.
– Journal of Synchrotron Radiation, 6 issues, 600 pp.
Online services– Crystallography Journals Online, 70000 articles, 250000
pages
– World Directory of Crystallographers
– checkCIF
– International Tables Online
Crystal structure reports - data-rich scientific articles
• 3D positional coordinates• Atomic motions• Molecular geometry• Chemical bonding• Crystal packing• Chemical behaviour arising from
structure
• Two dedicated IUCr journals: Acta Cryst. C, E
• Important part of scientific discussion in many other titles: Acta Cryst. B, D, F
Journal and data publication is integrated
IUCr as a data publisher
Raw data (image plate, film)
Primary data (structure factors)
Derived data (structural model)
1948-1970s x Print Print1970s-1991 x Microfilm Print1991-1995 x Microfilm CIF1995 to date x CIF CIFFuture Archive CIF CIF
The IUCr data archive consists of approximately 25000 primary and 25000 derived data sets
Journal and datapublication is integrated
All data sets are checked
http://checkcif.iucr.org
All data sets have DOIs
Other practices
Links are provided to structural data – Protein Data Bank entries
– Nucleic Acid Database entries
– Cambridge Structural Database summaries
– Future:• Other structural databases• Federated data repositories
Data are automatically deposited with the main crystallographic databases
What happens elsewhere
• Supplementary data in chemistry journals– data may or may not be held by the journal
– CIFs may or may not be compliant
– substantial effort may be necessary to harvest data for crystallographic databases
• Voluntary deposit with crystallographic databases– coverage may be patchy
• Industrial and pharmaceutical companies
• Deposit of structure factors
• Total loss
Data publication at source
Initiatives such as eBank are particularly valuable:
• Some prospect of longevity especially when federated
• Use of common protocols/federation
• Address domain-specific concerns
• Large enough (as federated entities) to discuss special arrangements for archiving (including with publishers)
• Comprehensive within user base (does not rely on voluntary action)
• Facilitate transfer of data to curated databases and journals
Important features
• Standard data formats (CIF)
• OAI-PMH• DOI, openURL• Standard metadata• Links to all data• Two-way links to
publication• Rights• Quality (checkCIF)
Ways in which the IUCr can help
Short term• Continue to consult 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