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

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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Identifiers

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

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

ORCID for Mark Light: orcid.org/0000-0002-0585-0843

ORCID for Leslie Carr: orcid.org/0000-0002-2113-9680

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

ORCID for Christopher Gutteridge: orcid.org/0000-0001-9201-5987

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