Cheetah: software for high-throughput reduction and analysis of serial femtosecond X-ray diffraction data.
Cheetah: software for high-throughput reduction and analysis of serial femtosecond X-ray diffraction data.
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DOI：
10.1107/s1600576714007626
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发表时间：
2014-06-01
影响因子：
6.1
通讯作者：
Chapman H
中科院分区：
文献类型：
--
作者：
Barty A;Kirian RA;Maia FR;Hantke M;Yoon CH;White TA;Chapman H
新兴的连续x射线衍射技术需要新的软件工具来有效地分析大量数据。在分析管道的早期进行事件选择是非常有利的。所描述的用于分类、排序和分析事件的软件是免费提供给一般社区的。新兴的连续x射线衍射技术，从脉冲x射线源以100赫兹或更高的重复率收集样品的衍射数据，需要开发新的软件来处理产生的大量数据。根据不同的标准对数据进行排序，并对事件进行快速过滤，只保留感兴趣的衍射模式，这大大减少了数据量，从而简化了后续的数据分析和管理任务。同时生成虚拟粉末图案、径向堆、直方图等元数据形式的简化数据，为分析和整体实验评估创建数据集汇总。在分析管道的早期快速数据缩减被证明是串行成像实验中必不可少的第一步，这促使作者将本文中描述的工具提供给一般社区。该软件最初是为x射线自由电子激光器的实验而开发的，它基于一个模块化的与设备无关的库，以促进不同实验之间的可移植性，并且在GNU通用公共许可证的版本3或更高版本下可用。
The emerging technique of serial X-ray diffraction requires new software tools for the efficient analysis of large volumes of data. Event selection early in the analysis pipeline is highly advantageous. The described software for classifying, sorting and analysing events is freely available to the general community. The emerging technique of serial X-ray diffraction, in which diffraction data are collected from samples flowing across a pulsed X-ray source at repetition rates of 100 Hz or higher, has necessitated the development of new software in order to handle the large data volumes produced. Sorting of data according to different criteria and rapid filtering of events to retain only diffraction patterns of interest results in significant reductions in data volume, thereby simplifying subsequent data analysis and management tasks. Meanwhile the generation of reduced data in the form of virtual powder patterns, radial stacks, histograms and other meta data creates data set summaries for analysis and overall experiment evaluation. Rapid data reduction early in the analysis pipeline is proving to be an essential first step in serial imaging experiments, prompting the authors to make the tool described in this article available to the general community. Originally developed for experiments at X-ray free-electron lasers, the software is based on a modular facility-independent library to promote portability between different experiments and is available under version 3 or later of the GNU General Public License.