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
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Light, Mark
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Carr, Leslie
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DeRoure, David
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Gutteridge, Christopher
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Mills, Hugo
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Meacham, Ken
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Surridge, Mike
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Lyon, Liz
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Heery, Rachel
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Duke, Monica
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Day, Michael
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19 September 2005
Coles, Simon
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Frey, Jeremy
ba60c559-c4af-44f1-87e6-ce69819bf23f
Hursthouse, Michael
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Light, Mark
cf57314e-6856-491b-a8d2-2dffc452e161
Carr, Leslie
0572b10e-039d-46c6-bf05-57cce71d3936
DeRoure, David
02879140-3508-4db9-a7f4-d114421375da
Gutteridge, Christopher
e2435169-6925-4fd9-90f3-5b8c34445efc
Mills, Hugo
58a54bca-8a1b-4655-ada1-a32e286651bc
Meacham, Ken
3d0e5c6b-8a98-4f2f-be51-aef0dad61fa5
Surridge, Mike
3bd360fa-1962-4992-bb16-12fc4dd7d9a9
Lyon, Liz
47a70b4d-0265-4755-b9d8-66839f7f7ee3
Heery, Rachel
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Duke, Monica
45ad4501-5a90-41dc-9b2d-524e97291784
Day, Michael
1dd13b10-786f-4383-8dfe-7cc0b1a62096
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.
the UK e-Science All Hands Meeting 2005, Nottingham, United Kingdom.
19 - 22 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.
Slideshow
SJC_AHM_2005.ppt
- Other
More information
Published date: 19 September 2005
Venue - Dates:
the UK e-Science All Hands Meeting 2005, Nottingham, United Kingdom, 2005-09-19 - 2005-09-22
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: 26 Aug 2024 01:32
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Contributors
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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