SOFTWARE DEVELOPMENT FOR PROCESSING SOLUTION SCATTERING DATA RECORDED BY MARCCD1

这个子项目是利用由NIH/NCRR资助的中心拨款提供的资源的许多研究子项目之一。子项目和调查员(PI)可能从另一个NIH来源获得了主要资金，因此可能会出现在其他CRISE条目中。列出的机构是针对中心的，而不一定是针对调查员的机构。MarCCD165探测器电子稳定性的提高为记录溶液散射数据提供了一种替代方法，除了使用由EMBL-Hamburg开发的气室探测器数据采集系统和相关程序外。我们认为，对于MarCCD165和BL4-2图像增强型CCD系统(另一种2D探测器)采集的2D散射数据，普遍需要一种新的数据处理程序。我们已经开发了一个数据处理程序，Marparse，在赠款年为此目的。该程序读取一个文本文件，该文件具有用于数据处理的基本参数，例如直接光束位置、径向平均面积、数据文件名称，并执行径向平均、定标到积分光束强度以及探测器像素到动量传递的转换。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，并执行背景减去。通过在Windows PC上的命令行中运行该程序，所有这些步骤都可以在几分钟内完成。用户获得一个日志文件，并得到一维散射曲线，其ASCII格式与许多数据分析程序包兼容，如EMBL-Hamburg开发的Primus。该程序的面向对象编码是用C++编写的，允许将来实现图形用户界面以及适应其他计算平台。2006年初，Marparse将纳入图像增强的电荷耦合器件数据的具体数据格式和处理程序。

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.