SOFTWARE DEVELOPMENT FOR PROCESSING SOLUTION SCATTERING DATA RECORDED BY MARCCD1

本子项目是利用由NIH/NCRR资助的中心赠款提供的资源的众多研究子项目之一。子项目和研究者（PI）可能已经从另一个NIH来源获得了主要资金，因此可以在其他CRISP条目中表示。列出的机构是中心的，不一定是研究者的机构。除了使用EMBL-Hamburg开发的毒气室探测器数据收集系统和相关程序外，MarCCD165探测器的电子稳定性得到改善，为记录溶液散射数据提供了另一种方法。我们认为，对于MarCCD165和另一种2D探测器BL4-2图像增强CCD系统采集的2D散射数据，普遍需要一种新的数据处理程序。为此，我们在资助年度开发了一个数据处理程序Marparse。该程序读取文本文件，该文件具有用于数据处理的基本参数，如直接光束位置，径向平均区域，数据文件名，并执行径向平均，缩放到集成光束强度，并将检测器像素转换为动量转移。该程序还评估径向平均的数据统计，并检查信号方差作为辐射损伤和/或仪器不稳定性的指标。然后，它根据用户指定的统计标准对顺序记录的散射数据进行平均，并执行背景减法。通过在Windows PC上的命令行运行程序，在几分钟内一步完成所有这些过程。用户获得一个日志文件和生成的1d散射曲线，其ASCII格式与多个数据分析软件包兼容，如EMBL-Hamburg开发的Primus。该程序的面向对象编码，用c++编写，允许将来实现图形用户界面以及适应其他计算平台。图像增强CCD数据的具体数据格式和处理程序将于2006年初纳入Marparse。

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. The improved electronic stability of the MarCCD165 detector has provided an alternative way to record solution scattering data, in addition to using the gas chamber detector data collection system and associated programs developed by EMBL-Hamburg. We felt there is a universal need for a new data processing program for 2D scattering data acquired by both the MarCCD165 and the BL4-2 image-intensified CCD system, another 2D detector. We have developed a data processing program, Marparse, for this purposed during the grant year. This program reads a text file, which has essential parameters for data processing such as direct beam position, radial averaging areas, data file names, and performs radial averaging, scaling to integrated beam intensities, and conversion of detector pixels to momentum transfers. The program also evaluates data statistics upon radial averaging and checks for signal variance as an indicator of radiation damage and/or instrumental instability. It then averages sequentially recorded scattering data according to user specified statistical criteria and performs background subtraction. All these procedures are done in one step within a few minutes by running the program in command line on a Windows PC. Users obtain a log file and resulting1D scattering curves, whose ASCII format is compatible with a number of data analysis program packages, such as Primus developed by EMBL-Hamburg. The object oriented coding of the program, written in C++, allows future implementation of a graphical user interface as well as adaptation to other computational platforms. The specific data format and processing procedures for image-intensified CCD data will be incorporated in Marparse early in 2006.