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| Simon Coles, University of Southampton |
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Simon Coles (SJC) has been the manager of the UK National Crystallography Service (NCS) since October 1998. The NCS is a centre of expertise in development of crystallographic instrumentation, software and techniques, whilst providing a scientific data acquisition and analysis service to the entire UK chemistry community. The NCS has one of the highest turnovers of samples for any small molecule crystallography laboratory and runs instrumentation unparalleled elsewhere in the field. NCS is heavily involved in the UK eScience program, as a member of the CombeChem (EPSRC) and eBank (JISC) projects and has been striving towards developing the 'end to end' crystallographic experiment and service in a Grid-based environment.
SJC is a regularly invited speaker at a number of international crystallographic and computational conferences (e.g. ECM21, ACS227, AHM2005 & 2005) and organiser of numerous workshops (e.g. CrystalGrid 2004 & 2005, eBank-UK, Escience Melbourne). He has been appointed to a number of committee positions in the British Crystallographic Association and as crystallographic editor to two chemistry journals (Supramolecular Chemistry & Journal of Coordination Chemistry). SJC is the coauthor of approximately 300 peer reviewed publications arising from collaborations throughout the UK, Europe, India, Asia and Australia. He is currently an investigator on EPSRC projects: The EPSRC National Crystallography Service; eSciencetest bed CombeChem; eScience Platform; eScience Sisters Project (CrystalGrid); eBankII (project extension to eBank-UK) and the recently funded (JISC) Repository for the Laboratory.
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Open Archives as a Route for the Capture, Dissemination and Access to Chemical Information
Simon J. Coles, School of Chemistry, University of Southampton, Highfield, Southampton, Hampshire, SO17 1BJ, UK
Modern advances in high throughput synthesis, scientific analytical instrumentation and data analysis and mining techniques are presenting increasingly big challenges for chemical information management and discovery. Consequently, the conventional process of peer review of journal articles as the primary route for the dissemination of scientific data is unable to keep apace with these high rates of generation and is hindering the passage of this data to the public domain. The architecture and philosophy of the Open Archive presents a solution to both the data management and publication problems.
Recent work undertaken by the eBank-UK project (http://www.ukoln.ac.uk/projects/ebank-uk/) has been addressing the issue of dissemination of scientific data and uses the philosophy of the Open Archive Initiative (OAI) to solve this problem, whilst the R4L project (http://r4l.eprints.org) uses the same approach for laboratory data management. The UK National Crystallography Service (NCS) (http://www.ncs.chem.soton.ac.uk/) has developed an Open Archive infrastructure for crystal structure data (http://ecrystals.chem.soton.ac.uk) as an exemplar of this methodology.
All the data generated during the course of the crystal structure determination experiment is seamlessly or automatically captured, time-stamped for priority assertion purposes and deposited in a laboratory management repository. A report generation tool is then employed to collate all experimental information in the laboratory repository, based on a particular compound. This report is utilised to prepare a journal article, based on the experimental data, and both write ups are subsequently deposited in an Institutional Repository. The Institutional Repository publicises its data content to the internet through Open Archive Initiative (OAI) protocols, which allows aggregator services to harvest pertinent metadata. The aggregator search and discovery tools then provide seamless and unhindered access to the scientific reports and their underlying data, thus maximising efficient sharing of experimental chemical information.
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