Larch: An Analysis Package for XAFS and Related Spectroscopies

Abstract

LARCH, a package of analysis tools for XAFS and related spectroscopies is presented. A complete rewrite of the ifeffit package, the initial release of larch preserves the core XAFS analysis procedures such as normalization, background subtraction, Fourier transforms, fitting of XANES spectra, and fitting of experimental spectra to a sum of feff Paths, with few algorithmic changes made in comparison to IFEFFIT. LARCH is written using Python and its packages for scientific programming, which gives significant improvements over IFEFFIT in the ability to handle multi-dimensional and large data sets, write complex analysis scripts, visualize data, add new functionality, and customize existing capabilities. Like the earlier version, larch can run from an interactive command line or in batch-mode, but larch can also be run as a server and accessed from clients using standard inter-process communication techniques available in a variety of computer languages. larch is freely available under an open source license. Examples of using larch are shown, future directions for development are discussed, and collaborations for adding new capabilities are actively sought.