HAT: a high-energy surface X-ray diffraction analysis toolkit

Gary S Harlow; Sebastian Pfaff; Giuseppe Abbondanza; Zoltan Hegedüs; Ulrich Lienert; Edvin Lundgren

doi:10.1107/S1600576723000092

HAT: a high-energy surface X-ray diffraction analysis toolkit

J Appl Crystallogr. 2023 Feb 1;56(Pt 1):312-321. doi: 10.1107/S1600576723000092.

Authors

Gary S Harlow^{1

2}, Sebastian Pfaff³, Giuseppe Abbondanza², Zoltan Hegedüs⁴, Ulrich Lienert⁴, Edvin Lundgren²

Affiliations

¹ Department of Chemistry and Biochemistry and the Oregon Center for Electrochemistry, University of Oregon, Eugene, OR 97403, USA.
² Division of Synchrotron Radiation Research, Lund University, Lund SE-22100, Sweden.
³ Division of Combustion Physics, Lund University, Lund SE-22100, Sweden.
⁴ Deutsches Elektronen-Synchrotron (DESY), Notkestrasse 85, 22607 Hamburg, Germany.

Abstract

This work introduces the high-energy surface X-ray diffraction analysis toolkit (HAT), an open-source cross-platform software package written in Python to allow the extraction and processing of high-energy surface X-ray diffraction (HESXRD) data sets. Thousands of large-area detector images are collected in a single HESXRD scan, corresponding to billions of pixels and hence reciprocal space positions. HAT is an optimized reciprocal space binner that implements a graphical user interface to allow the easy and interactive exploration of HESXRD data sets. Regions of reciprocal space can be selected with movable and resizable masks in multiple views and are projected onto different axes to allow the creation of reciprocal space maps and the extraction of crystal truncation rods. Current and future versions of HAT can be downloaded and used free of charge.

Keywords: crystal truncation rods; data analysis; data reduction; high-energy surface X-ray diffraction; reciprocal space mapping.

Grants and funding

This work was financially supported by the Swedish Research Council through the Röntgen–Ångström Cluster ‘In situ High Energy X-ray Diffraction from Electrochemical Interfaces (HEXCHEM) project’ (grant No. 2015-06092).