The EPSRC National Crystallography Service in the 21

The EPSRC National Crystallography Service in the 21 st century: A new dimension! S. J. Colesa*, J. G. Freya, M. B. Hursthousea, M. E. Lighta, D. C. De. Roureb, H. R. Millsb, G. Smithb, D. J. Marvinc, K. E. Meachamc, M. Surridgec & S. J. Taylorc. a. Department of Chemistry, University of Southampton, SO 17 1 BJ, UK. . b. Department of Electronics and Computing Science, University of Southampton, SO 17 1 BJ, UK. . c. IT Innovation Centre, 2 Venture Road, Chilworth Science Park, Southampton, SO 16 7 NP, 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 • Experiment workflow Security / Firewalls USER LABORATORY Authenticated user Notify Interact with experiment? NEW SAMPLE MOUNT ON DIFFRACTOMETER • Status monitoring and experiment initiation Finish No / Timeout Yes Good test image? Restart No Yes INITIATE EXPERIMENT VIA STATUS DATABASE PRELIMINARY SCAN SET PARAMETERS FOR CELL DETERMINATION Input exposure time etc View images Proceed? Restart / finish No Yes DETERMINE CELL SET UP DATA COLLECTION STRATEGY • Interactive experiment control Input exposure time etc DATA COLLECTION FINISHED PROCESS DATA Download data? HKL FILE • Experiment control interface • Software Architecture • Administration Interface