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.
Highlights
Experiments on powder X-ray diffraction (PXRD) and smallangle X-ray scattering (SAXS) instruments at synchrotron beamlines are becoming ever more automated and produce an increasing amount of raw data
Packages are often targeted at a particular experiment (DIOPTAS for PXRD, DPDAK for SAXS) and some are based on an extensible architecture (DPDAK) to provide flexibility
Diffraction Intensity Corrections apply a solid angle and polarization correction to the raw image. This is followed by a normalization using Divide, which divides the raw intensity values by a Screenshot of the Processing perspective embedded in Data Analysis Workbench (DAWN) 2, showing (a) the Data Slice view with multiple files loaded for batch processing, (b) the raw detector data image in the Input view, (c) the Processing view with several processing steps, (d) the Output view with the processed input data at the selected position in the processing chain (Cake Remapping) and (e) the Model view of the selected Cake Remapping processing step with its configurable parameters
Summary
Experiments on powder X-ray diffraction (PXRD) and smallangle X-ray scattering (SAXS) instruments at synchrotron beamlines are becoming ever more automated and produce an increasing amount of raw data. The key points of the calibration and processing packages are (i) a new user interface to build custom data processing pipelines for a step-by-step analysis or a batch processing of the raw data sets; (ii) a command-line version of DAWN 2 and a scripting interface to the calibration and reduction; (iii) full data provenance of the processed data, i.e. the ability to automatically save all processing steps and parameters that are needed to recreate the same output; (iv) standardized and versatile data input and output; and (v) an implementation of a calibration routine which provides accurate values for energy and the detector geometry even for experiments at very high energy (E > 70 keV) or large detector tilts These features are a relatively recent addition they have already been used for many experiments If a precise value for the X-ray energy is already known, for example from a scan through an absorption edge, the routine requires only one two-dimensional diffraction image of a calibration standard at a single distance
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