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MM: Fachverband Metall- und Materialphysik

MM 53: Data Driven Material Science: Big Data and Workflows VI

MM 53.9: Talk

Thursday, March 21, 2024, 12:30–12:45, C 243

Pydidas: A new tool for automated X-ray diffraction data analysis — •Malte Storm, Anton Davydok, Peter Staron, and Christina Krywka — Helmholtz-Zentrum Hereon, Institute of Materials Physics, Max-Planck-Strasse 1, 21502 Geesthacht

The push towards faster experiments and generally the enhanced data rates at latest generation synchrotrons require new efforts on the analysis side to keep processing speed up with experimental speed. Especially fast in situ or in operando experiments generate huge data quantities and require fast feedback (in the form of data processing) during experiments to optimize experimental results of beamtimes.

Historically, data reduction and pre-processing of X-ray diffraction datasets has been very much burden to the user groups. To help existing users and attract new user groups who do not have the technical experience to perform the required processing steps, Hereon has developed the pydidas software [1] suite for X-ray diffraction data analysis.

Pydidas is explicitly designed to allow full data analysis in a single tool, to natively process modern data container types (HDF5) and to make efficient use of parallel computing. Data browsing and display, experiment calibration, workflow setup, processing and visualization are all available from within pydidas. Emphasis has been placed on an intuitive user interface and accessibility also for non-experts. Pydidas is open source software and publicly available.

[1] http://pydidas.hereon.de

Keywords: X-ray diffraction; XRD; X-ray scattering; data analysis