SIXPACK: a graphical user interface for XAS analysis

By Samuel M. Webb. International Tables for Crystallography, 2020

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SIXPACK , a graphical user interface that allows simple manipulation and analysis of X-ray absorption spectroscopy (XAS) data, is presented. The modules of SIXPACK allow users to (i) load, calibrate and average raw data files, (ii) perform background subtractions, (iii) perform principal component analysis and target transforms, (iv) perform least-squares fitting of data to standards and functions, (v) perform EXAFS fitting to FEFF phase and amplitude files and (vi) create single-scattering FEFF phase and amplitude files using a periodic table interface. The core of the XAS analysis routine uses IFEFFIT . Novel features of the program allow for the fitted correction of XANES spectra due to self-absorption effects in unknown matrices, which is particularly useful for analysis of geochemical and environmental systems. Data formats from many synchrotrons and the XAS Data Interchange (XDI) format are directly supported, and a generic file importer can be used for unknown data formats. SIXPACK is developed in Python, is installable across many operating systems and platforms, and is freely available with an open-source licence.

Subfields: Computer Vision and Pattern Recognition

View Paper: https://www.semanticscholar.org/paper/76894dafe08010996fe025f83e30431dee9698d7