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

TL;DR

xPDFsuite is an integrated software platform that streamlines the processing, visualization, and analysis of atomic pair distribution functions from X-ray diffraction data, especially suited for high-throughput experiments.

Contribution

It combines multiple tools into a user-friendly GUI, enabling efficient handling of large datasets and real-time analysis in PDF studies.

Findings

Supports high throughput data processing

Enables real-time PDF transformation and visualization

Provides comprehensive analysis tools within a single platform

Abstract

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.