PyXAS – an open‐source package for 2D X‐ray near‐edge spectroscopy analysis

• Published in: Journal of synchrotron radiation Vol. 27; no. 2; pp. 567 - 575
• Main Authors: Ge, Mingyuan, Lee, Wah-Keat
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.03.2020; John Wiley & Sons, Inc
• Subjects: ENERGY STORAGE; Oxidation; Software; Spectrum analysis; transmission X-ray microscopy; Two dimensional analysis; X-ray absorption near-edge spectroscopy; X-ray image analysis; X-ray spectroscopy analysis; X-ray image analysis; transmission X-ray microscopy; X-ray absorption near-edge spectroscopy; X-ray spectroscopy analysis
• ISSN: 1600-5775; 0909-0495; 1600-5775
• DOI: 10.1107/S1600577520001071

In the synchrotron X‐ray community, X‐ray absorption near‐edge spectroscopy (XANES) is a widely used technique to probe the local coordination environment and the oxidation states of specific elements within a sample. Although this technique is usually applied to bulk samples, the advent of new synchrotron sources has enabled spatially resolved versions of this technique (2D XANES). This development has been extremely powerful for the study of heterogeneous systems, which is the case for nearly all real applications. However, associated with the development of 2D XANES comes the challenge of analyzing very large volumes of data. As an example, a single 2D XANES measurement at a synchrotron can easily produce ∼106 spatially resolved XANES spectra. Conventional manual analysis of an individual XANES spectrum is no longer feasible. Here, a software package is described that has been developed for high‐throughput 2D XANES analysis. A detailed description of the software as well as example applications are provided. A new spectroscopy analysis package that is optimized for 2D X‐ray absorption near‐edge spectroscopy is presented.