An E-Science Environment for Service Crystallography-from Submission to Dissemination. Coles, S. J., Frey, J. G., Hursthouse, M. B., Light, M. E., Milsted, A. J., Carr, L. A., DeRoure, D., Gutteridge, C. J., Mills, H. R., Meacham, K. E., Surridge, M., Lyon, E., Heery, R., Duke, M., & Day, M. J.~Chem.~Inf.~Model., 46(3):1006--1016, School of Chemistry, University of Southampton, Southampton, SO17 1BJ, U. K., School of Electronics and Computer Science, University of Southampton, Southampton, SO17 1BJ, U. K., IT Innovation Centre, University of Southampton, Southampton, SO16 7NP, U. K., and United Kingdom Office for Library Networking (UKOLN), University of Bath, Bath, BA2 7AY, U. K., 2006.
An E-Science Environment for Service Crystallography-from Submission to Dissemination [link]Paper  doi  abstract   bibtex   
Abstract: The U.K. 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 of this service, which (a) enable a user to contribute in the conduction of an experiment and (b) provide 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 analyzed 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.
@article{Coles:2006aa,
	Abstract = {Abstract: The U.K. 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 of this service, which (a) enable a user to contribute in the conduction of an experiment and (b) provide 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 analyzed 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.},
	Address = {School of Chemistry, University of Southampton, Southampton, SO17 1BJ, U. K., School of Electronics and Computer Science, University of Southampton, Southampton, SO17 1BJ, U. K., IT Innovation Centre, University of Southampton, Southampton, SO16 7NP, U. K., and United Kingdom Office for Library Networking (UKOLN), University of Bath, Bath, BA2 7AY, U. K.},
	Author = {Coles, S. J. and Frey, J. G. and Hursthouse, M. B. and Light, M. E. and Milsted, A. J. and Carr, L. A. and DeRoure, D. and Gutteridge, C. J. and Mills, H. R. and Meacham, K. E. and Surridge, M. and Lyon, E. and Heery, R. and Duke, M. and Day, M.},
	Date-Added = {2008-08-25 21:32:43 -0400},
	Date-Modified = {2008-08-25 21:33:39 -0400},
	Doi = {10.1021/ci050362w},
	Isbn = {1549-9596},
	Journal = {J.~Chem.~Inf.~Model.},
	Journal1 = {Journal of Chemical Information and Modeling},
	Journal2 = {J. Chem. Inf. Model.},
	Keywords = {web service; cyberinfrastructure; crystal},
	Number = {3},
	Pages = {1006--1016},
	Title = {An E-Science Environment for Service Crystallography-from Submission to Dissemination},
	Ty = {JOUR},
	Url = {http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ci050362w},
	Volume = {46},
	Year = {2006},
	Bdsk-File-1 = {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},
	Bdsk-Url-1 = {http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ci050362w}}

Downloads: 0