Welcome to lmfitxps, a small Python package designed as an extension for the popular lmfit package, specifically tailored for X-ray Photoelectron Spectroscopy (XPS) data analysis.
While lmfit provides simple tools to build complex fitting models for non-linear least-squares problems and applies these models to real data, as well as introduces several built-in models, lmfitxps acts as an extension to lmfit designed for XPS data analysis. lmfitxps provides a comprehensive set of functions and models that facilitate the fitting of XPS spectra. In particular, lmfitxps provides several models that use the convolution of a Gaussian with model functions of the limit-package.
In addition to models for fitting signals in XPS data, lmfitxps introduces several background models that can be included in the fit model for fitting the data rather than subtracting a precalculated background. This is the so-called active approach, as suggested by A. Herrera-Gomez, and generally leads to better fit results.
For further details, please refer to the documentation of lmfitxps and lmfit!
To install lmfitxps, simply use pip:
pip install lmfitxps
Feel free to share your publication using lmfitxps in the Discussion tab!
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Publications that use LG4X-V2, a graphical user interface (GUI) for XPS/XAS analysis that heavily utilizes lmfit and lmfitxps, are also included.
The free, open-source fitting software KherveFitting uses some functions from the lmfitxps package. I highly recommend checking it out! G. Kerherve et al. KherveFitting: An Open Source Software for Fitting X-Ray Photoelectron Spectroscopy Data Surf. Interface Anal., 58, 54-65 (2026). And directly on Github