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

Simon Coles, Jeremy Frey, Michael Hursthouse, Mark Light, Leslie Carr, David DeRoure, Christopher Gutteridge, Hugo Mills, Ken Meacham, Mike Surridge, Liz Lyon, Rachel Heery, Monica Duke, Michael W Day

    Research output: Contribution to conferencePaperpeer-review


    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.
    Original languageEnglish
    Publication statusPublished - Sept 2005
    EventUK e-Science All Hands Meeting 2005 - Nottingham, UK United Kingdom
    Duration: 19 Sept 200523 Sept 2005


    ConferenceUK e-Science All Hands Meeting 2005
    Country/TerritoryUK United Kingdom


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