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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. At UK e-Science All Hands Meeting 2005. 19 - 23 Sep 2005.

Record type: Conference or Workshop Item (Paper)


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.

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Published date: 19 September 2005
Venue - Dates: UK e-Science All Hands Meeting 2005, 2005-09-19 - 2005-09-23
Keywords: e-Science, crystallography, automation, national service, eBank-UK


Local EPrints ID: 17454
PURE UUID: 0051b663-92bc-4a4a-8e72-1817830f6e33

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Date deposited: 26 Sep 2005
Last modified: 17 Jul 2017 16:38

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Author: Simon Coles
Author: Jeremy Frey
Author: Michael Hursthouse
Author: Mark Light
Author: Leslie Carr
Author: David DeRoure
Author: Christopher Gutteridge
Author: Hugo Mills
Author: Ken Meacham
Author: Mike Surridge
Author: Liz Lyon
Author: Rachel Heery
Author: Monica Duke
Author: Michael Day

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