SOFTWARE DEVELOPMENTS FOR PROCESSING SOLUTION SCATTERING DATA

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Recent electronics upgrades of the BL4-2 MarCCD165 detector improved its efficiency To analyze the isotropic scattering data acquired by the MarCCD165, MarParse, a program that can convert the 2D raw data into a universal data format expressed in I(Q) vs Q through several steps of numerical data processing, statistical evaluation and background subtraction has been further enhanced. Enhancements include 1) the use of a mask file to include as many active detector pixels as possible in azimuthal integration; 2) analysis of multiple series of data files with a standardized file name format, making processing of multiple series easier and simpler; and 3) evaluating Q values more accurate at high scattering angles. MarParseDlg, a GUI-based MarParse program, has been developed to improve the user interface. MarParseDlg reads in a parameter file and runs data processing. It has the following new capabilities: 1) take in new parameters directly from the user, rather than from a parameter file; 2) save a parameter file in the common format as with MarParse for future use; 3) periodically look up a directory for a new set of data and run quick analysis as soon as the data have been saved in the directory; and 4) plot the fully processed data in the form of I(Q) vs Q. The rapid data processing capability of MarParse and MarParseDlg contributes to highly effective data collection, especially in time-resolved studies, by allowing the user to plan the next experimental conditions carefully in a much more timely fashion. The software has been made available to the world-wide community, and there has been 37 downloads of MarParse by scientists from 14 institutions in 4 countries since August 1, 2007, when the recording of downloads was initiated.