DxTools: processing large data files recorded with the Bruker D8 diffractometer

Abstract

Data processing is the daily reality for crystallographers, who often seek to automate this repetitive task. With modern commercial diffractometers allowing for more elaborate experiments to be performed, the use of commercial software is almost unavoidable for processing data, because these are often provided in a manufacturer-specific format. This is especially the case when the intensity is recorded as a function of more than one single scanning motor and/or when recording data with a one-dimensional detector. A simple, free and open-source alternative is here presented to process the type of diffraction data recorded with the Bruker D8 diffractometer. It allows handling of data files (in uxd and brml format) corresponding to reciprocal space maps (in theQxQzandQxQyplanes), temperature-dependent scans, spatial scans, sin2ψ measurements and pole figures. The program is easy to use and can be extended to any file format. It can be downloaded from https://aboulle.github.io/DxTools/.