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Authenticated user

Experiment workflow. Security / Firewalls. USER. LABORATORY. Authenticated user. Notify. NEW SAMPLE. Interact with experiment?. MOUNT ON DIFFRACTOMETER. INITIATE EXPERIMENT VIA STATUS DATABASE. No / Timeout. Finish. Yes. Good test image?. PRELIMINARY SCAN.

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Authenticated user

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  1. Experiment workflow Security / Firewalls USER LABORATORY Authenticated user Notify NEW SAMPLE Interact with experiment? MOUNT ON DIFFRACTOMETER INITIATE EXPERIMENT VIA STATUS DATABASE No / Timeout Finish Yes Good test image? PRELIMINARY SCAN SET PARAMETERS FOR CELL DETERMINATION Restart No Yes Input exposure time etc View images Proceed? DETERMINE CELL Restart / finish SET UP DATA COLLECTION STRATEGY No Yes Input exposure time etc DATA COLLECTION FINISHED PROCESS DATA Download data? HKL FILE The EPSRC National Crystallography Service in the 21st century: A new dimension!S.J. Colesa*, J.G. Freya, M.B. Hursthousea, M.E. Lighta, D.C. DeRoureb, H.R. Millsb, G. Smithb, D.J. Marvinc, K.E. Meachamc, M. Surridgec & S.J. Taylorc. aDepartment of Chemistry, University of Southampton, SO17 1BJ, UK..bDepartment of Electronics and Computing Science, University of Southampton, SO17 1BJ, UK..cIT Innovation Centre, 2 Venture Road, Chilworth Science Park, Southampton, SO16 7NP, UK.. • Introduction: In collaboration with an ongoing e-Science project, Comb-e-Chem, the National Crystallography Service has been working towards providing an enhanced interaction with our users. This has been achieved by a combination of the GRID (or ‘next generation internet’) and Web Services, which provide an infrastructure allowing access to distributed computational services, instruments and wide area networks. This has been utilised to provide a novel service which delivers increased user interaction with assessment of crystal quality, collection and processing of data and structure analysis. Users are able to monitor the progress of their samples through the scheduling system, initiate a secure interaction with their diffraction experiment and be involved in a decision making process leading to the collection of their data. The resultant data is made available for download on completion of the experiment. Two scenarios are being developed: a) for experienced users the ‘dark laboratory’ provides automated software routines and sample mounting (by a robotic arm) and b) full interaction, for inexperienced users or difficult cases, where the user collaborates with a service technician who assists or guides them through the experiment. The dark laboratory scenario is primarily outlined in this poster. • Automated sample mounting • Status monitoring and experiment initiation • Interactive experiment control • Experiment control interface • Software Architecture • Administration Interface

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