An e-science environment for service crystallography: from submission to dissemination

Coles, Simon J., Frey, Jeremy G., Hursthouse, Michael B., Light, Mark E., Milsted, Andrew J., Carr, Leslie A., De Roure, David, Gutteridge, Christopher J., Mills, Hugo R., Meacham, Ken E., Surridge, Michael, Lyon, Elizabeth, Heery, Rachel, Duke, Monica and Day, Michael (2006) An e-science environment for service crystallography: from submission to dissemination Journal of Chemical Information and Modeling, 46, (3), pp. 1006-1016. (doi:10.1021/ci050362w).


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The UK National Crystallography Service (NCS) has developed a prototype e-Science infrastructure for the provision of a small molecule crystallography service from sample receipt to results dissemination. This paper outlines the two strands this service, which a) enable a user to contribute in the conduction of an experiment and b) provides an effective route for the archival and dissemination of the arising results.
Access to use the NCS facilities and expertise and a mechanism to submit samples is granted through a secure Grid infrastructure, which seamlessly provides instantaneous feedback and the ability to remotely monitor and guide diffraction experiments and stage the diffraction data to a securely accessible location. Publication of all the data and results generated during the course of the experiment, from processed data to analysed structures is then enabled by means of an open access data repository. The repository publishes its content through established digital libraries protocols, which enable harvester and aggregator services to make the data searchable and accessible.

Item Type: Article
Digital Object Identifier (DOI): doi:10.1021/ci050362w
ISSNs: 1549-9596 (print)
Keywords: small molecule service crystallography, crystal structure datasets, grid computing, e-science, data grid, grid middleware, institutional data repository, open archives initiative, open archives initiative protocol for metadata harvesting, metadata harvesting, data aggregation service, knowledge management
Subjects: Q Science > QD Chemistry
Organisations: Chemistry, Electronics & Computer Science, IAM
ePrint ID: 26845
Date :
Date Event
Date Deposited: 27 Apr 2006
Last Modified: 09 Jun 2017 09:57
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