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

An e-science environment for service crystallography: from submission to dissemination
An e-science environment for service crystallography: from submission to dissemination
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.
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
1549-9596
1006-1016
Coles, Simon J.
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Frey, Jeremy G.
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Hursthouse, Michael B.
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Light, Mark E.
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Milsted, Andrew J.
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Carr, Leslie A.
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De Roure, David
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Gutteridge, Christopher J.
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Mills, Hugo R.
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Meacham, Ken E.
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Surridge, Michael
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Lyon, Elizabeth
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Heery, Rachel
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Duke, Monica
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Day, Michael
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Coles, Simon J.
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Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Hursthouse, Michael B.
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Light, Mark E.
cf57314e-6856-491b-a8d2-2dffc452e161
Milsted, Andrew J.
c28cf092-dfbe-488a-a624-4427f68bada2
Carr, Leslie A.
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De Roure, David
02879140-3508-4db9-a7f4-d114421375da
Gutteridge, Christopher J.
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Mills, Hugo R.
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Meacham, Ken E.
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Surridge, Michael
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Lyon, Elizabeth
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Heery, Rachel
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Duke, Monica
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Day, Michael
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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.

Record type: Article

Abstract

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.

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More information

Published date: 2006
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
Organisations: Chemistry, Electronics & Computer Science, IAM

Identifiers

Local EPrints ID: 26845
URI: http://eprints.soton.ac.uk/id/eprint/26845
ISSN: 1549-9596
PURE UUID: 14a67f36-d26d-489a-975a-111f615b1625
ORCID for Simon J. Coles: ORCID iD orcid.org/0000-0001-8414-9272
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302
ORCID for Mark E. Light: ORCID iD orcid.org/0000-0002-0585-0843
ORCID for Leslie A. Carr: ORCID iD orcid.org/0000-0002-2113-9680
ORCID for David De Roure: ORCID iD orcid.org/0000-0001-9074-3016
ORCID for Christopher J. Gutteridge: ORCID iD orcid.org/0000-0001-9201-5987

Catalogue record

Date deposited: 27 Apr 2006
Last modified: 05 Oct 2017 05:40

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Contributors

Author: Simon J. Coles ORCID iD
Author: Jeremy G. Frey ORCID iD
Author: Mark E. Light ORCID iD
Author: Andrew J. Milsted
Author: Leslie A. Carr ORCID iD
Author: David De Roure ORCID iD
Author: Christopher J. Gutteridge ORCID iD
Author: Hugo R. Mills
Author: Ken E. Meacham
Author: Michael Surridge
Author: Elizabeth Lyon
Author: Rachel Heery
Author: Monica Duke
Author: Michael Day

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