xPDFsuite: an end-to-end software solution for high throughput pair distribution function transformation, visualization and analysis
This software addresses the need for streamlined, high-throughput data processing in materials science research, particularly for handling large numbers of datasets from measurements, but it is incremental as it primarily bundles existing tools with a new interface.
The authors developed xPDFsuite, an end-to-end software solution for processing and analyzing atomic pair distribution functions (PDF) from X-ray powder diffraction data, providing a convenient GUI that integrates existing tools like SrXplanr, PDFgetX3, and PDFgui to handle large datasets efficiently.
The xPDFsuite software program is described. It is for processing and analyzing atomic pair distribution functions (PDF) from X-ray powder diffraction data. It provides a convenient GUI for SrXplanr and PDFgetX3, allowing the users to easily obtain 1D diffraction pattern from raw 2D diffraction images and then transform them to PDFs. It also bundles PDFgui which allows the users to create structure models and fit to the experiment data. It is specially useful for working with large numbers of datasets such as from high throughout measurements. Some of the key features are: real time PDF transformation and plotting; 2D waterfall, false color heatmap, and 3D contour plotting for multiple datasets; static and dynamic mask editing; geometric calibration of powder diffraction image; configurations and project saving and loading; Pearson correlation analysis on selected datasets; written in Python and support multiple platforms.