anaklasis: a compact software package for model-based analysis of specular neutron and X-ray reflectometry data sets

anaklasis constitutes a set of open-source Python scripts that facilitate a range of specular neutron and X-ray reflectivity calculations, involving the generation of theoretical curves and the comparison/fitting of interfacial model reflectivity against experimental data sets. The primary focus of the software is twofold: on one hand to offer a more natural framework for model definition, requiring minimum coding literacy, and on the other hand to include advanced analysis methods that have been proposed in recent work. Particular attention is given to the ability to co-refine reflectivity data and to the estimation of model-parameter uncertainty and covariance using bootstrap analysis and Markov chain Monte Carlo sampling. The compactness and simplicity of model definition together with the streamlined analysis do not present a steep learning curve for the user, an aspect that may accelerate the generation of reproducible, easily readable and statistically accurate reports in future neutron and X-ray reflectivity related literature.

Automated summary

anaklasis is a set of open-source Python scripts that streamline specular neutron and X-ray reflectivity calculations, providing a more intuitive framework for model definition and advanced analysis methods. It allows for cooperative optimization of reflectivity data and estimation of model-parameter uncertainty and covariance, potentially accelerating the generation of reproducible, easily readable, and statistically accurate reports in future literature.