xPDFsuite – A Tool Collection for the Pair Distribution Function Analysis (PDF)

Energetic materials are often nanocrystalline, amorphous, liquid or gel structured. Therefore, it is difficult to obtain structural information from these materials by conventional structure analysis using X-ray diffraction. This contribution shows the possibility to achieve structural information with the aid of the pair distribution function (PDF). The diffraction data were used for calculating the PDFs. It is shown that it is possible to calculate reasonable PDFs of energetic materials from measurements on laboratory. This suite of algorithms and software, named xPDFsuite, is an easy-to-use graphical user interface (GUI) to a few Diffpy programs. It provides a raw-data-to-modelled-PDF solution for X-ray PDFs. It is especially convenient for handling high throughput data with many (hundreds to thousands) datasets, such as those that come from modern synchrotron experiments with 2D detectors. It is equally useful for data from laboratory X-rays. The software runs on laptops and workstations running windows, mac OSX and linux.