Sep 19 – 22, 2022
Paul Scherer Institute, Villigen, Switzerland
Europe/Zurich timezone

Processing Neutron Time-of-Flight Laue Data in DIALS

Sep 20, 2022, 6:20 PM
WHGA/Auditorium and online (Paul Scherer Institute, Villigen, Switzerland)

WHGA/Auditorium and online

Paul Scherer Institute, Villigen, Switzerland

Paul Scherrer Institute Forschungsstrasse 111 CH-5232-Villigen-PSI
Poster NOBUGS 2022


Dr David McDonagh (STFC)


The DIALS project[1] provides an open-source, extensible framework to analyse X-ray diffraction data and is now used widely in the X-ray
diffraction community. Much of this framework is in principle agnostic to the method used to obtain diffraction patterns. In recent years this has been expanded for continuous-rotation electron diffraction experiments[2], for example, highlighting how DIALS can be adapted to cope with challenges from electron sources such as low diffraction angles and lens distortion. Continuing with this push towards generalised diffraction integration software, we present preliminary results for how DIALS can be used to process neutron time-of-flight Laue diffraction patterns obtained from the Single Crystal Diffractometer (SXD) at ISIS[3].

Here we will show how DIALS has been adapted for polychromatic data, allowing not only the processing of time-of-flight Laue data, but opening up the possibility of processing Laue, and quasi-Laue experiments. Changes to refinement, integration, and visualisation will be discussed, including a browser-based GUI for streamlined model reduction workflows.

[1] Winter G., Waterman D. G., Parkhurst J. M., Brewster A. S., Gildea R. J., Gerstel M., Fuentes-Montero L., Vollmar M, Michels-Clark T., Young
I. D., Sauter N. K., Evans G. (2017). Acta Crystallogr. D. 74, 85-97

[2] Clabbers T. B., Gruene T., Parkhurst J. M., Abrahams J. P., & Waterman D. G. (2018). Acta Crystallogr. D. 74, 506-518

[3] Keen D. A, Gutmann M. J., & Wilson C. C. (2006). J. Appl. Cryst. 39, 714-722

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