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

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Identifiers

ORCID for Simon J Coles: orcid.org/0000-0001-8414-9272

ORCID for Jeremy G Frey: orcid.org/0000-0003-0842-4302

ORCID for David DeRoure: orcid.org/0000-0001-9074-3016

ORCID for Mike Surridge: orcid.org/0000-0003-1485-7024

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