Work towards high-throughput and high-resolution synchrotron powder diffraction data collection and medium-throughput crystallographic analysis

Brian Toby (Advanced Photon Source, Argonne National Lab)

The 11-BM synchrotron powder diffractometer at Argonne.s Advanced Photon Source now offers rapid and easy mail-in access to an instrument that offers resolution unmatched in U.S. (.Q/Q ~ 2×10-4). With both vertical and horizontal focusing and a detection system with twelve perfect crystal analyzers, the diffractometer can collect a superb pattern, suitable for Rietveld analysis, in an hour or less. To handle the large number of users and samples, a metadata management system helps automate all aspects of the facility-user interaction, from user request of sample mounting kits and data collection conditions, through completion of safety paperwork, data merging and retrieval and even sample disposal. Information on the diffractometer is available at http://11bm.xor.aps.anl.gov. Despite new and exciting advances in neutron and synchrotron powder diffraction instrumentation, the software used for crystallographic analysis has not advanced significantly in the last decade, even though there are many opportunities for atomistic modeling from diffraction and other types of data. This talk will also present why we perceive a need for a new package to replace GSAS and EXPGUI and our progress towards that goal.

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