INSIGHT: in situ heuristic tool for the efficient reduction of grazing-incidence X-ray scattering data

Manuel A Reus; Lennart K Reb; David P Kosbahn; Stephan V Roth; Peter Müller-Buschbaum

doi:10.1107/S1600576723011159

INSIGHT: in situ heuristic tool for the efficient reduction of grazing-incidence X-ray scattering data

J Appl Crystallogr. 2024 Feb 12;57(Pt 2):509-528. doi: 10.1107/S1600576723011159. eCollection 2024 Apr 1.

Authors

Manuel A Reus¹, Lennart K Reb¹, David P Kosbahn¹, Stephan V Roth^{2

3}, Peter Müller-Buschbaum^{1

4}

Affiliations

¹ Chair for Functional Materials, Department of Physics, TUM School of Natural Sciences, Technical University of Munich, James-Franck-Straße 1, 85748 Garching, Germany.
² Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany.
³ Royal Institute of Technology (KTH), Teknikringen 56-58, 100 44 Stockholm, Sweden.
⁴ Heinz Maier-Leibnitz Zentrum (MLZ), Technical University of Munich, Lichtenbergstraße 1, 85748 Garching, Germany.

Abstract

INSIGHT is a Python-based software tool for processing and reducing 2D grazing-incidence wide- and small-angle X-ray scattering (GIWAXS/GISAXS) data. It offers the geometric transformation of the 2D GIWAXS/GISAXS detector image to reciprocal space, including vectorized and parallelized pixel-wise intensity correction calculations. An explicit focus on efficient data management and batch processing enables full control of large time-resolved synchrotron and laboratory data sets for a detailed analysis of kinetic GIWAXS/GISAXS studies of thin films. It processes data acquired with arbitrarily rotated detectors and performs vertical, horizontal, azimuthal and radial cuts in reciprocal space. It further allows crystallographic indexing and GIWAXS pattern simulation, and provides various plotting and export functionalities. Customized scripting offers a one-step solution to reduce, process, analyze and export findings of large in situ and operando data sets.

Keywords: computer programs; grazing-incidence X-ray scattering; in situ studies; operando studies; time-resolved studies.

Grants and funding

This work was supported by Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) via Germany’s Excellence Strategy-EXC 2089/1-390776260 (e-conversion) and the International Research Training Group 2022 Alberta/Technical University of Munich International Graduate School for Environmentally Responsible Functional Hybrid Materials (ATUMS), as well as by TUM.solar in the context of the Bavarian Collaborative Research Project Solar Technologies Go Hybrid (SolTech) and the Center for NanoScience (CeNS).