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