Processing two-dimensional X-ray diffraction and small-angle scattering data in DAWN 2

Abstract

The Powder Calibration and Processing packages implemented in DAWN 2 provide an automated diffraction-geometry calibration and data processing environment for two-dimensional diffraction experiments. The customizable processing chains permit the execution of data processing steps to convert raw two-dimensional data into meaningful data and diffractograms. The provenance of the processed data is maintained, which guarantees reproducibility and transparency of the data treatment.

Abstract

A software package for the calibration and processing of powder X-ray diffraction and small-angle X-ray scattering data is presented. It provides a multitude of data processing and visualization tools as well as a command-line scripting interface for on-the-fly processing and the incorporation of complex data treatment tasks. Customizable processing chains permit the execution of many data processing steps to convert a single image or a batch of raw two-dimensional data into meaningful data and one-dimensional diffractograms. The processed data files contain the full data provenance of each process applied to the data. The calibration routines can run automatically even for high energies and also for large detector tilt angles. Some of the functionalities are highlighted by specific use cases.