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

• DOI: 10.48550/arxiv.1402.3163
• Publication Date: 2014-01-01
• Authors: Yang, Xiaohao; Juhas, Pavol; Farrow, Christoph...; Billinge, Simon J...
• Keywords: FOS: Computer and information sciences; Condensed Matter - Materials Science; Computer Science - Human-Computer Interaction; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; 02 engineering and technology; 0210 nano-technology; Human-Computer Interaction (cs.HC)

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.<br/>3 pages, 2 figures<br/>