PyXAS

PyXAS performs high-throughput analysis of 2D X-ray absorption near-edge spectroscopy (XANES) data to enable spatially resolved characterization of local coordination environments and oxidation states.

Key Features:

• High-throughput analysis: Processes and analyzes very large datasets, including on the order of ~1,000,000 spatially resolved XANES spectra per measurement.
• 2D/3D XANES capabilities: Supports analysis of both 2D and 3D XANES datasets for spatially resolved studies.
• Automated large-dataset processing: Implements automated computational techniques to streamline and scale the processing of extensive XANES collections.
• Synchrotron X-ray optimization: Optimized for spatially resolved measurements collected at synchrotron X-ray sources.

Scientific Applications:

• Heterogeneous materials characterization: Determination of local coordination environments and oxidation states across spatially varying samples.
• Complex materials studies: Spatially resolved interrogation of phase, composition, or electronic-structure heterogeneity in materials.
• Biological and other spatially varying samples: Mapping element-specific oxidation states and local chemistry in biological specimens and systems with spatial variation.

Methodology:

Automated, high-throughput computational processing that leverages advanced computational techniques to streamline analysis of large, spatially resolved 2D and 3D XANES datasets from synchrotron measurements.