Laue-DIALS: Open-source software for polychromatic x-ray diffraction data.

Area of Science:

• Crystallography
• Materials Science
• X-ray Diffraction

Background:

• Polychromatic X-rays are efficient for diffraction but challenging to analyze.
• Current methods discard most polychromatic X-ray photons due to analysis complexity.
• Challenges include lattice searching, indexing, wavelength assignment, and intensity corrections.

Purpose of the Study:

• To introduce Laue-DIALS, an open-source software pipeline for indexing and integrating polychromatic X-ray diffraction data.
• To present a robust solution for analyzing complex polychromatic diffraction datasets.
• To facilitate time-resolved applications using polychromatic X-ray sources.

Main Methods:

• Developed Laue-DIALS, an open-source software pipeline based on the dxtbx toolbox.
• Integrated Laue-DIALS with the Careless algorithm for harmonic deconvolution and intensity correction.
• Benchmarked Laue-DIALS performance on polychromatic diffraction data.

Main Results:

• Laue-DIALS successfully indexes and integrates polychromatic diffraction data.
• The combined Laue-DIALS and Careless approach effectively handles wavelength-dependent effects and harmonics.
• Benchmark results demonstrate suitability for analyzing polychromatic data, including time-resolved experiments.

Conclusions:

• Laue-DIALS provides an open-source, modular, and extensible solution for polychromatic X-ray diffraction data analysis.
• The software pipeline, with Careless, overcomes key challenges in polychromatic data processing.
• This advancement supports efficient use of polychromatic X-rays for time-resolved crystallographic studies.