xPDFsuite: an end-to-end software solution for high throughput pair distribution function transformation, visualization and analysis

摘要

The xPDFsuite software program is described. It is for processing andanalyzing atomic pair distribution functions (PDF) from X-ray powderdiffraction data. It provides a convenient GUI for SrXplanr and PDFgetX3,allowing the users to easily obtain 1D diffraction pattern from raw 2Ddiffraction images and then transform them to PDFs. It also bundles PDFguiwhich allows the users to create structure models and fit to the experimentdata. It is specially useful for working with large numbers of datasets such asfrom high throughout measurements. Some of the key features are: real time PDFtransformation and plotting; 2D waterfall, false color heatmap, and 3D contourplotting for multiple datasets; static and dynamic mask editing; geometriccalibration of powder diffraction image; configurations and project saving andloading; Pearson correlation analysis on selected datasets; written in Pythonand support multiple platforms.