Path aggregation techniques for EXAFS visualization and analysis

B Ravel, 15TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS15), 430, 012006 (2013).

DOI: 10.1088/1742-6596/430/1/012006

The path expansion model used by FEFF considers the EXAFS spectrum as the sum of contributions from scattering geometries of two or more atoms in a cluster surrounding the absorbing atom. This model and its representation as a collection of files is the basis for a number of popular EXAFS analysis programs, including one co-developed by me. Here I present several tools which build upon the scattering path model to articulate analysis and visualization capabilities not normally included in FEFF-based analysis software. These include the generation of arbitrary single-scattering paths not represented in FEFFs input structure, consideration of non-Gaussian and non-cumulant distribution functions, easy visualization of arbitrary path summations, and others. Each of these tools is tightly integrated into the ARTEMIS EXAFS analysis program, making these analysis and visualization tools easily and widely available.

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