Scientists are becoming increasingly interested in materials that have local structure at the nanoscale, and the pair distribution function (PDF) technique has become a popular tool to study these materials.
To obtain the PDF from experimental data, the diffraction intensity I(Q) is first properly corrected and normalized to the total scattering function S(Q), and then Fourier transformed to the PDF. In most cases, a full PDF data analysis starts from the 2D powder diffraction images, which are subsequently azimuthally integrated into 1D diffraction patterns and then transformed to give the PDF.
xPDFsuite is a new software suite from the Billinge Group that provides all these functionalities in an easy-to-use graphical user interface. xPDFsuite bundles together SrXplanar to process the 2D diffraction images, PDFgetX3 to transform to the PDF, and PDFgui to build and fit the structural model. It not only implements all functionalities of these individual programs, but it also provides many extra functions help the user obtain and visualize high-quality PDFs quickly and easily.
Xiaohao Yang,a Pavol Juh´as,b Christopher L. Farrowa and Simon J. L. Billinge, xPDFsuite: an end-to-end software solution for high throughput pair distribution function transformation, visualization and analysis,