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

Gary S Harlow1,2, Sebastian Pfaff3, Giuseppe Abbondanza2

  • 1Department of Chemistry and Biochemistry and the Oregon Center for Electrochemistry, University of Oregon, Eugene, OR 97403, USA.

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|February 13, 2023
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Summary

This study presents HAT, a new Python software for analyzing high-energy surface X-ray diffraction (HESXRD) data. It simplifies processing large datasets, enabling easier exploration and analysis of reciprocal space maps and crystal truncation rods.

Keywords:
crystal truncation rodsdata analysisdata reductionhigh-energy surface X-ray diffractionreciprocal space mapping

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Area of Science:

  • Materials Science
  • Crystallography
  • Data Analysis Software

Background:

  • High-energy surface X-ray diffraction (HESXRD) generates massive datasets from large-area detectors.
  • Analyzing these extensive HESXRD datasets is computationally intensive and complex.
  • Efficient tools are needed for extracting meaningful crystallographic information.

Purpose of the Study:

  • Introduce the High-energy surface X-ray diffraction analysis toolkit (HAT).
  • Provide an open-source, cross-platform software for HESXRD data processing.
  • Facilitate interactive exploration and analysis of HESXRD data.

Main Methods:

  • Developed HAT using Python as an open-source, cross-platform software package.
  • Implemented an optimized reciprocal space binner with a graphical user interface.
  • Enabled interactive selection and projection of reciprocal space regions using masks.

Main Results:

  • HAT allows efficient extraction and processing of HESXRD data sets.
  • The software facilitates the creation of reciprocal space maps.
  • Facilitates the extraction of crystal truncation rods from complex data.

Conclusions:

  • HAT offers a user-friendly solution for HESXRD data analysis.
  • The toolkit democratizes access to advanced surface crystallography analysis.
  • HAT is freely available for current and future use.