CINF 112 |
| Recent work by the UK National Crystallography Service (NCS) (http://www.soton.ac.uk/~xservice) has been aimed at developing an eScience infrastructure to facilitate the end-to-end crystallographic experiment. In addition to this recent advances in instrumentation and computational resources have dramatically increased the output of the crystallographic laboratory. However this presents a new problem in the dissemination of these vast amounts of structural data and information through current peer review publication protocols. Thus the funding bodies are getting poor value for money in their investments and the chemistry and chemoinformatics communities are being deprived of valuable data. The eBank-UK project (http://www.ukoln.ac.uk/projects/ebank-uk/) addresses the issue of dissemination of scientific data and uses the philosophy of the Open Archive Initiative (OAI) to solve this problem. The NCS has developed an Open Access Archive of crystal structure data (http://ecrystals.chem.soton.ac.uk) which is operated in a similar fashion to an institutional repository. All the data generated during the course of the crystal structure experiment is deposited in an OAA with attached metadata, such as chemical name, empirical formula, authors, institution, International Chemical Identifier (INChI), etc. These metadata are exported to the public domain through the OAI Protocol for Metadata Harvesting (OAI-PMH) following conventional protocols for open publication (Dublin Core). This methodology allows electronic harvesting agents to visit the archive and gather any new metadata, which may then be stored, aggregated and linked by information provision services. The OAI publishing of crystallography data not only allows a fast track route to the public for reuse of this data, but it also enables more detailed discussions of chemistry in conventional journal publications without the distracting reproduction of experimental data. The informatician may easily discover the existence of structural chemistry data, seamlessly navigate to any aspect of it, openly access it and download it for reuse in a further 'value added' studies. |
|
General Papers
9:00 AM-12:00 PM, Thursday, 17 March 2005 Convention Center -- Room 33A, Oral
Division of Chemical Information |