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用于处理来自PETRA III极端条件光束线动态压缩实验的X射线衍射数据的自动化管道。

Automated pipeline processing X-ray diffraction data from dynamic compression experiments on the Extreme Conditions Beamline of PETRA III.

作者信息

Karnevskiy Mikhail, Glazyrin Konstantin, Yu Yuelong, Mondal Anshuman, Sanchez-Valle Carmen, Marquardt Hauke, Husband Rachel J, O'Bannon Earl, Prescher Clemens, Barty Anton, Liermann Hanns-Peter

机构信息

Deutsche Elektronen-Synchrotron DESY Notkestraße 85 22607Hamburg Germany.

Institute of Mineralogy University of Münster Corrensstraße 24 48149Münster Germany.

出版信息

J Appl Crystallogr. 2024 Jul 4;57(Pt 4):1217-1228. doi: 10.1107/S1600576724004114. eCollection 2024 Aug 1.

Abstract

Presented and discussed here is the implementation of a software solution that provides prompt X-ray diffraction data analysis during fast dynamic compression experiments conducted within the dynamic diamond anvil cell technique. It includes efficient data collection, streaming of data and metadata to a high-performance cluster (HPC), fast azimuthal data integration on the cluster, and tools for controlling the data processing steps and visualizing the data using the software package. This data processing pipeline is invaluable for a great number of studies. The potential of the pipeline is illustrated with two examples of data collected on ammonia-water mixtures and multiphase mineral assemblies under high pressure. The pipeline is designed to be generic in nature and could be readily adapted to provide rapid feedback for many other X-ray diffraction techniques, large-volume press studies, stress/strain studies, phase transformation studies, chemical reactions studied with high-resolution diffraction

摘要

本文介绍并讨论了一种软件解决方案的实现,该方案可在动态金刚石对顶砧技术进行的快速动态压缩实验期间提供即时X射线衍射数据分析。它包括高效的数据收集、将数据和元数据传输到高性能集群(HPC)、在集群上进行快速方位角数据积分,以及用于控制数据处理步骤和使用该软件包可视化数据的工具。这个数据处理管道对大量研究来说非常宝贵。通过在高压下收集的氨 - 水混合物和多相矿物集合体的两个数据示例说明了该管道的潜力。该管道本质上设计为通用的,并且可以很容易地进行调整,以为许多其他X射线衍射技术、大体积压力研究、应力/应变研究、相变研究、高分辨率衍射研究的化学反应提供快速反馈。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/45ad/11299611/8ff535df72c7/j-57-01217-fig1.jpg

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