eCrystals: A Route for Open Access to Small Molecule Crystal Structure data

School of Chemistry, University of Southampton* School of Electronics and Computer Science, University of Southampton** UKOLN, University of Bath, UK***
â—‹Michael B Hursthouse* Simon C Coles* Jeremy G Frey* Andrew Milsted* Leslie Carr** Monica Duke*** Traugott Koch*** Elizabeth Lyon***

The normal route for the publication of a crystal structure report is coupled with and often governed by the underlying chemistry and is therefore subject to the lengthy peer review process and tied to the timing of the publication as a whole. This bottleneck in the dissemination of crystal structure data hinders the potential growth of databases and the data mining studies that are reliant on these collections. Just 500,000 small unit cell crystal structures are available in the CSD, ICSD & CRYSMET databases, while it is estimated that at least twice this number have been determined in research laboratories and are likely to remain unpublished.
The eBank-UK project (http://www.ukoln.ac.uk/projects/ebank-uk/) has established an institutional data repository that supports, manages and disseminates metadata relating to the crystal structure data it contains. The repository (http://ecrystals.chem.soton.ac.uk) makes available all the raw, derived and results data from a crystallographic experiment with little further researcher effort after the creation of a normal completed structure in a laboratory archive. This approach allows rapid release of crystal structure data into the public domain, and also provides mechanisms for rapid discovery of the data for further studies and reuse.
The details of the preparation of data, upload process, files supported and automatic report generation will be presented.

Keywords: electronic publishing, crystallographic databases, computer networking