‘The eCrystals Federation’ management and publication of small molecule structure data for the whole crystallographic community

Abstract

Recently the funding councils in the UK stated that ‘the data underpinning the published results of publicly-funded research should be made available as widely and rapidly as possible’. Thirty years ago research students would present about five crystal structures as their PhD thesis, however with modern technologies and good crystals this can now be achieved in the timespan of a single morning. This increase in pace of generation further exacerbates a problem in the communication of the results. Additionally, the general 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). In addition, publication in the mainstream literature still offers only indirect (and often subscription controlled) access. The eBank-UK (http://www.ukoln.ac.uk/projects/ebank-uk) project addressed this problem by establishing an institutional data repository that supports, manages and disseminates metadata relating to crystal structure data. The Southampton eCrystals repository (http://ecrystals.chem.soton.ac.uk) that arose from this project makes available all the derived and results data from a crystallographic experiment in a controllable manner and with little further researcher effort after the completion of a structure. This process alters the traditional method of peer review by openly providing crystal structure data where the reader or user may directly check correctness and validity. Not only does this approach allow rapid release of crystal structure data into the public domain, but it can also provide mechanisms for value added services that allow rapid discovery of the data for further studies and reuse, whilst ownership of the data is retained by the creator. Building on the success of this prototype repository, the eCrystals Federation project (http://wiki.ecrystals.chem.soton.ac.uk) will establish a network of such crystallographic data repositories across an international group of partner sites. Data from the Southampton repository has been harvested by CCDC and the CDS and the project is additionally working with IUCr, RSC, Chemistry Central and Nature to establish protocols for scaleable harvesting mechanisms across the network. By engaging data centres, librarians, researchers, publishers and third party information providers we will develop approaches to the preservation and curation of scientific data in open repositories (the UK based Digital Curation Centre is a partner in the project). A fully interactive demonstration of the Southampton eCrystals software will be possible at the meeting and strategies for the installation and population of repositories at new sites will also be outlined, based on the experience of early adopter sites.