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

Journal article

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 DIOPTAS 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, e.g. large‐volume press studies, in situ stress/strain studies, phase transformation studies, chemical reactions studied with high‐resolution diffraction etc.

Authors: Karnevskiy, M; Glazyrin, K; Yu, Y; Mondal, A; Sanchez-Valle, C

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: International Union of Crystallography
• Journal: Journal of Applied Crystallography
• Publication date: 2024-07-04
• Acceptance date: 2024-05-06
• DOI: 10.1107/s1600576724004114
• ISSN: 1600-5767
• Language: English
• Keywords: diamond anvil cells; visualization; analysis; pipeline data processing; batch pipeline processing; dynamic compression; X‐ray diffraction; high‐pressure studies; high‐performance computing