XANESXray

XANESXray is a software framework and workflow for analyzing X-ray Absorption Near Edge Structure (XANES) spectra. It is designed to help researchers interpret chemical states and local atomic structure around the absorbing element by providing a coherent set of data processing, modeling, and visualization tools for X-ray absorption spectroscopy experiments.

The software provides data import from common detector formats, energy calibration, pre-edge subtraction, background removal, normalization, and extraction of the near-edge region. It includes diagnostic plots and feature extraction utilities, as well as quantitative fitting routines that compare measured spectra with reference libraries and simulated spectra generated by ab initio codes such as FEFF or FDMNES. XANESXray supports batch processing, uncertainty estimation, and interactive visualization to aid interpretation and reproducibility.

Typical workflows start with loading measured spectra and associated metadata, followed by energy calibration and pre-edge normalization. Researchers then isolate the XANES region, perform comparisons with reference spectra, and apply linear combination analysis or other fitting methods to infer oxidation states, coordination geometry, and site symmetry. The framework emphasizes traceable workflows, metadata management, and reproducibility of analysis steps.

Applications of XANESXray span materials science, catalysis, geoscience, and environmental science, where understanding oxidation state and local structure informs material properties and reactivity. The platform is designed to be interoperable with standard data formats and to integrate with laboratory and synchrotron facilities, facilitating sharing of analysis practices and results within the scientific community.