The 'end to end' crystallographic experiment in an e-Science environment: From conception to publication.

Coles, Simon, Frey, Jeremy, Hursthouse, Michael, Light, Mark, Carr, Leslie, DeRoure, David, Gutteridge, Christopher, Mills, Hugo, Meacham, Ken, Surridge, Mike, Lyon, Liz, Heery, Rachel, Duke, Monica and Day, Michael (2005) The 'end to end' crystallographic experiment in an e-Science environment: From conception to publication. In, UK e-Science All Hands Meeting 2005, Nottingham, UK, 19 - 23 Sep 2005. Southampton, UK,


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Recent developments at the UK National Crystallography Service (NCS), in collaboration with the CombeChem eScience testbed and the eBank-UK projects, have been aimed at developing an eScience infrastructure to facilitate the crystallographic experiment from end to end. A seamless distributed computing approach is shown to be able to transform a conventional but high throughput service, to enable access and secure remote operation with the visualisation of the diffraction experiment, through the data workup and analysis to the dissemination and further use of the resulting structural data. Access to use the NCS facilities and expertise and a mechanism to submit samples is granted through a secure Grid infrastructure. The user may then monitor and steer the data collection aspects of their experiments and results data staged to a securely accessible location. Publication of ALL the results data generated during the course of the experiment is then enabled by means of an Open Access Data Repository. This repository publicises its content through Open Archive Initiative (OAI) protocols, which enable harvester and aggregator services to make the data searchable and accessible via data portals.

Item Type: Conference or Workshop Item (Paper)
Keywords: e-Science, crystallography, automation, national service, eBank-UK
Subjects: Z Bibliography. Library Science. Information Resources > Z665 Library Science. Information Science
Q Science > QA Mathematics > QA75 Electronic computers. Computer science
Q Science > QD Chemistry
Divisions : University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 17454
Accepted Date and Publication Date:
19 September 2005Delivered
Date Deposited: 26 Sep 2005
Last Modified: 31 Mar 2016 11:33

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