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

The 'end to end' crystallographic experiment in an e-Science environment: From conception to publication.
The 'end to end' crystallographic experiment in an e-Science environment: From conception to publication.
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.
e-Science, crystallography, automation, national service, eBank-UK
Coles, Simon
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Frey, Jeremy
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Hursthouse, Michael
afdb6a98-e08a-40fc-836f-db19e9ea913e
Light, Mark
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Carr, Leslie
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DeRoure, David
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Gutteridge, Christopher
f0ff3fbc-a0c6-48ee-ae49-3676ead2ebdb
Mills, Hugo
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Meacham, Ken
29814b29-210d-4e47-864f-edd5d315f4dc
Surridge, Mike
870d2b8d-2e20-4c6b-b8b1-d1412c2a8ef8
Lyon, Liz
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Heery, Rachel
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Duke, Monica
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Day, Michael
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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.

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)

Abstract

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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More information

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

Identifiers

Local EPrints ID: 17454
URI: http://eprints.soton.ac.uk/id/eprint/17454
PURE UUID: 0051b663-92bc-4a4a-8e72-1817830f6e33

Catalogue record

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

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Contributors

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

University divisions

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