SOFTWARE DEVELOPMENTS FOR PROCESSING SOLUTION SCATTERING DATA

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 改进的电子稳定性使MarCCD165探测器去年在记录溶液散射数据方面非常有效，此外还使用了气体室和图像增强的CCD探测器系统。因此，我们开始开发MarParse，这是一个新的程序，通过几个步骤的数值数据处理和背景减去，将2D原始数据转换为以I(Q)和Q表示的通用数据格式。我们扩大了这个程序的应用范围，以涵盖今年早些时候由增强型电荷耦合器件记录的时间分辨数据。此外，我们对MarParse进行了一些重要的改进：1)改变了参数文件格式，现在允许用户对参数插入备注，并在一个参数文件中处理多个数据系列；2)增加了一些功能，如评估和使用不同象限的不同探测器偏移值，并利用掩模文件进行数据集成；3)支持额外的数据类型，如来自图像增强的CCD和EMBL气体探测器数据采集系统产生的ASCII格式的光束强度文件；4)更快的数据处理速度，使处理时间缩短了10倍。使用单独的检测器偏移值特别重要，因为即使是很小的偏移量漂移也会使背景减去非常困难，因为在中间散射角的散射信号非常弱，其中蛋白质溶液仅略高于匹配的缓冲溶液。MarParse的快速数据处理能力提供了高效的数据收集体验，特别是在时间分辨研究中，允许他们以比以前更及时的方式仔细选择实验条件。BL4-2上几乎所有的溶液散射实验都得益于这一进展。

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 made the MarCCD165 detector highly effective in recording solution scattering data last year, in addition to using the gas chamber and image-intensified CCD detector systems. We consequently begun developing MarParse, a new program for converting the 2D raw data into a universal data format expressed in I(Q) vs Q through several steps of numerical data processing and background subtraction. We extended the application range of this program to cover time-resolved data recorded by the intensified CCD detector earlier this year. In addition, we have made a number of important improvements to MarParse:1) alterations in the parameter file format, which now allows users to insert comments on the parameters and process multiple series of data in one parameter file; 2) additional functionalities, such as, evaluating and using different detector offset values in different quadrants, and the use of a mask file for data integration; 3) support for additional data types, such as those from image-intensified CCD and the ASCII format beam intensity files generated by the EMBL gas detector data collection system; 4) faster data processing speed, which cuts the processing time by 10 times. The use of individual detector offset value is particularly significant because even a small offset drift would make background subtraction extremely challenging due to very weak level of scattering signal at intermediary scattering angles where protein solutions scatter only slightly above the matching buffer solution. The rapid data processing capability of MarParse provides highly effective data collection experience, especially in time-resolved studies, by allowing them to select experimental conditions carefully in a much more timely fashion than before. Almost all of the solution scattering experiments at BL4-2 benefit from this development.