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用于高通量减少和分析串行飞秒X射线衍射数据的软件。

: software for high-throughput reduction and analysis of serial femtosecond X-ray diffraction data.

作者信息

Barty Anton, Kirian Richard A, Maia Filipe R N C, Hantke Max, Yoon Chun Hong, White Thomas A, Chapman Henry

机构信息

Centre for Free Electron Laser Science, Deutsches Elektronen Synchrotron DESY , Notkestrasse 85, Hamburg 22607, Germany.

Laboratory of Molecular Biophysics, Department of Cell and Molecular Biology, Uppsala University , Uppsala, Sweden ; NERSC, Lawrence Berkeley National Laboratory , Berkeley, California, USA.

出版信息

J Appl Crystallogr. 2014 May 29;47(Pt 3):1118-1131. doi: 10.1107/S1600576714007626. eCollection 2014 Jun 1.

Abstract

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.

摘要

串行X射线衍射这一新兴技术,是从以100Hz或更高重复率流过脉冲X射线源的样品中收集衍射数据,因此需要开发新软件来处理产生的大量数据。根据不同标准对数据进行分类,并对事件进行快速过滤以仅保留感兴趣的衍射图案,可显著减少数据量,从而简化后续的数据分析和管理任务。同时,以虚拟粉末图案、径向堆栈、直方图和其他元数据形式生成简化数据,可为分析和整体实验评估创建数据集摘要。事实证明,在分析流程早期进行快速数据缩减是串行成像实验必不可少的第一步,促使本文作者将本文所述工具提供给广大科研群体。该软件最初是为X射线自由电子激光实验开发的,基于一个独立于设备的模块化库,以促进不同实验之间的可移植性,可在GNU通用公共许可证第3版或更高版本下使用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2997/4038800/781de9f99278/j-47-01118-fig1.jpg

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