Laue-DIALS: open-source software for polychromatic X-ray diffraction data

Area of Science:

• Crystallography and Materials Science
• X-ray Diffraction Analysis
• Scientific Software Development

Background:

• X-ray diffraction experiments often utilize polychromatic (pink) X-rays for efficiency and enhanced data collection, particularly for time-resolved studies.
• However, analyzing polychromatic X-ray diffraction data presents significant challenges, leading most facilities to process only monochromatic data and discard valuable photon information.
• Existing challenges include accurate lattice searching, indexing, wavelength assignment, and correcting for wavelength-dependent intensity variations and harmonic deconvolution.

Purpose of the Study:

• To introduce Laue-DIALS, an open-source software pipeline designed for indexing and integrating polychromatic X-ray diffraction data.
• To demonstrate the combined utility of Laue-DIALS with the Careless algorithm for comprehensive polychromatic data analysis.
• To provide a robust and extensible platform for advancing polychromatic X-ray diffraction studies, especially in time-resolved applications.

Main Methods:

• Development of Laue-DIALS, an open-source software pipeline built upon the dxtbx toolbox, which integrates with the established DIALS software.
• Integration of Laue-DIALS with the Careless algorithm for performing harmonic deconvolution and correcting measured intensities for wavelength variations.
• Benchmarking of the Laue-DIALS and Careless pipeline using polychromatic diffraction data to assess its performance and suitability.

Main Results:

• Laue-DIALS successfully indexes and integrates polychromatic X-ray diffraction data, overcoming previous analytical limitations.
• The combined use of Laue-DIALS and Careless provides a viable method for analyzing polychromatic diffraction data, including correction for wavelength-dependent effects.
• Benchmark results confirm the effectiveness of the proposed software pipeline for processing complex polychromatic diffraction datasets.

Conclusions:

• Laue-DIALS, in conjunction with Careless, offers a powerful and open-source solution for the comprehensive analysis of polychromatic X-ray diffraction data.
• This approach enables the efficient utilization of polychromatic X-rays, significantly improving data collection and analysis for time-resolved crystallographic applications.
• The modular and extensible architecture of Laue-DIALS ensures its adaptability for future advancements in X-ray diffraction data processing.