Laue-DIALS

Laue-DIALS indexes and integrates polychromatic diffraction data, enabling analysis of data acquired with polychromatic X-ray sources for time-resolved applications.

Key Features:

• Polychromatic data processing: Laue-DIALS indexes and integrates polychromatic ("pink") X-ray diffraction data, which allows many more photons to be used and large regions of reciprocal space to be probed without sample rotation during exposure.
• Harmonic deconvolution support: Laue-DIALS works together with the Careless algorithm to perform harmonic deconvolution and correct measured intensities for variation in wavelength when presented with integrated diffraction intensities and assigned wavelengths.
• Wavelength-dependent intensity correction: Laue-DIALS corrects measured intensities for wavelength-dependent effects in polychromatic diffraction data.
• Modular architecture: Laue-DIALS is based on the dxtbx toolbox and supports the DIALS software, providing an open-source, modular, and extensible architecture.

Scientific Applications:

• Time-resolved diffraction: Laue-DIALS facilitates time-resolved applications by enabling analysis of polychromatic X-ray diffraction data acquired without sample rotation during exposure.
• Polychromatic X-ray source utilization: Laue-DIALS allows efficient use of inherently polychromatic X-ray sources, avoiding the need to discard greater than 99% of X-ray photons to obtain monochromatic data.

Methodology:

Laue-DIALS addresses key challenges in analyzing polychromatic diffraction data including lattice searching, indexing and wavelength assignment, correction of measured intensities for wavelength-dependent effects, and deconvolution of harmonics. The pipeline is based on the dxtbx toolbox and supports the DIALS software commonly used to process monochromatic data.