National Crystallography Service (NCS) Grid Service

Conference poster about the NCS Grid Service.The EPSRC funded National Crystallography Service (NCS) is a facility available to the entire UK academic Chemistry community. The EPSRC funds a team of experts and 'state of the art' instrumentation, based in Southampton University School of Chemistry, to provide this service. This is an exceptionally important service as crystal structure determination is easily the most information rich method of characterisation of a compound and many research papers cannot be published without confirmation of identity by crystal structure analysis

Grid-enabling an existing instrument-based national service

Recent work by the ‘CombeChem’ project together with the UK National Crystallography Service (NCS) has integrated the NCS into a Grid environment. The existing high-throughput crystallography facility is enhanced by on-line feedback with the ability to monitor and steer diffraction experiments remotely. Grid-based security mechanisms are used to determine authorisation attributes and hence to allow user interaction at appropriate stages, together with access of a database recording the status of the submitted samples. The user can monitor the position of their samples, be alerted to all stages from submission to experiment and then analysis, visualise raw data as it is generated, be involved in the key decision-making during the parameterisation and initialization of the experiment and then track the data collection to ensure its successful completion. Results data are staged to a secure area and made available for download (either the raw diffraction data or a refined structure generated by NCS staff)