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The role of eScience in service crystallography: the National Crystallography Service Grid facility [Poster]

The role of eScience in service crystallography: the National Crystallography Service Grid facility [Poster]
The role of eScience in service crystallography: the National Crystallography Service Grid facility [Poster]
The EPSRC National Crystallography Service (NCS) facility, working with the CombeChem eScience testbed project, has been exploring the use of Web/Grid services in e-Science applications. The Grid is an infrastructure for delivering access to distributed services such as computational and data storage facilities, instruments and wide area networks in a seamless manner. The NCS approach1,2 combines aspects of software and instrument automation to produce a service that increases user interaction and participation with application for use, sample submission, and also data acquisition, processing and analysis procedures, through networked electronic services on the Grid. A prospective user of the NCS is directed to the Grid Facility, where he/she may apply for an allocation by filling in an electronic form and uploading a case for support. At this point the metadata gathering and management process is initiated e.g. the contact details provided are directly incorporated into the security sign up and identification processes. Following successful peer review of their proposal by the NCS Management Panel, the applicant becomes a user and is securely provided with digital keys that enable access to the NCS Grid Facility. The user may now submit samples to the NCS through an electronic interface, which gathers all the chemical metadata concerning the sample, e.g. synthetic pathway, proposed formula and structure (2D information, by means of structure drawing applets), sensitivity, COSHH information, etc. The user may now query a web-based sample status database in order to monitor the progress of their sample(s), and ONLY their samples, in the queuing system. When a sample is scheduled for examination the user is informed by e-mail as to the allotted start time of the experiment, at which point they can initiate a secure, Web services based, interactive experiment from the sample status database. The crystal is mounted on the diffractometer by the sample changing robot in the case of the ‘dark laboratory’ experiment or by a service operator should interaction with an expert be requested / necessary. The user is then involved in a series of decision making stages, either automatically or with the service operator, which control the outcome of the unit cell determination and data collection procedures. At the conclusion of the experiment the data is made available to the user for download.
NCS Grid Service, Grid computing, crystallography
Coles, Simon J
bc37d948-6aaf-4e8a-9bfa-0a76bb8ec495
Frey, Jeremy G
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Hursthouse, Michael B
49957cda-627e-45ca-a3b8-0d604489bab6
DeRoure, David
76681b6f-4891-49cb-ad6e-93b01bd33646
Mills, Hugo R
402f0ca5-f7aa-470c-848a-bb100b3207b4
Meacham, Ken E
7a9c3ce1-f308-4aa0-b43c-c005e409dd3a
Surridge, Mike
870d2b8d-2e20-4c6b-b8b1-d1412c2a8ef8
Coles, Simon J
bc37d948-6aaf-4e8a-9bfa-0a76bb8ec495
Frey, Jeremy G
0adaba15-d797-4a77-97b3-7933498e3d5f
Hursthouse, Michael B
49957cda-627e-45ca-a3b8-0d604489bab6
DeRoure, David
76681b6f-4891-49cb-ad6e-93b01bd33646
Mills, Hugo R
402f0ca5-f7aa-470c-848a-bb100b3207b4
Meacham, Ken E
7a9c3ce1-f308-4aa0-b43c-c005e409dd3a
Surridge, Mike
870d2b8d-2e20-4c6b-b8b1-d1412c2a8ef8

Coles, Simon J, Frey, Jeremy G, Hursthouse, Michael B, DeRoure, David, Mills, Hugo R, Meacham, Ken E and Surridge, Mike (2005) The role of eScience in service crystallography: the National Crystallography Service Grid facility [Poster] At British Crystallography Association Annual Meeting 2005. 12 - 14 Apr 2005. 1 pp.

Record type: Conference or Workshop Item (Poster)

Abstract

The EPSRC National Crystallography Service (NCS) facility, working with the CombeChem eScience testbed project, has been exploring the use of Web/Grid services in e-Science applications. The Grid is an infrastructure for delivering access to distributed services such as computational and data storage facilities, instruments and wide area networks in a seamless manner. The NCS approach1,2 combines aspects of software and instrument automation to produce a service that increases user interaction and participation with application for use, sample submission, and also data acquisition, processing and analysis procedures, through networked electronic services on the Grid. A prospective user of the NCS is directed to the Grid Facility, where he/she may apply for an allocation by filling in an electronic form and uploading a case for support. At this point the metadata gathering and management process is initiated e.g. the contact details provided are directly incorporated into the security sign up and identification processes. Following successful peer review of their proposal by the NCS Management Panel, the applicant becomes a user and is securely provided with digital keys that enable access to the NCS Grid Facility. The user may now submit samples to the NCS through an electronic interface, which gathers all the chemical metadata concerning the sample, e.g. synthetic pathway, proposed formula and structure (2D information, by means of structure drawing applets), sensitivity, COSHH information, etc. The user may now query a web-based sample status database in order to monitor the progress of their sample(s), and ONLY their samples, in the queuing system. When a sample is scheduled for examination the user is informed by e-mail as to the allotted start time of the experiment, at which point they can initiate a secure, Web services based, interactive experiment from the sample status database. The crystal is mounted on the diffractometer by the sample changing robot in the case of the ‘dark laboratory’ experiment or by a service operator should interaction with an expert be requested / necessary. The user is then involved in a series of decision making stages, either automatically or with the service operator, which control the outcome of the unit cell determination and data collection procedures. At the conclusion of the experiment the data is made available to the user for download.

Microsoft PowerPoint NCSGrid_poster.ppt - Other
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More information

Published date: 12 April 2005
Additional Information: CombeChem eScience project output
Venue - Dates: British Crystallography Association Annual Meeting 2005, 2005-04-12 - 2005-04-14
Keywords: NCS Grid Service, Grid computing, crystallography

Identifiers

Local EPrints ID: 15507
URI: http://eprints.soton.ac.uk/id/eprint/15507
PURE UUID: b218323c-539e-4a44-865a-ab2937260316

Catalogue record

Date deposited: 15 Apr 2005
Last modified: 17 Jul 2017 16:48

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Contributors

Author: Simon J Coles
Author: Jeremy G Frey
Author: Michael B Hursthouse
Author: David DeRoure
Author: Hugo R Mills
Author: Ken E Meacham
Author: Mike Surridge

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