The idea behind the MATLAB® eprfit toolbox: feasible ways for reproducible and reliable fitting of EPR spectra using the simulation algorithms provided by the EasySpin toolbox.


Simply because the EasySpin toolbox for MATLAB® is nowadays the de-facto standard for EPR spectral simulations. Other languages such as Python offer many advantages, but developing simulation routines for EPR spectra similar to what EasySpin provides seems more involved than creating a modular layer on top of the existing simulation routines and using the functionality provided by the MATLAB Optimization Toolbox™.

Why a separate toolbox?

Fitting, i.e. optimisation, is far from being a simple and straight-forward task, particularly in such cases as often encountered by EPR spectroscopists with many parameters and no clear idea what a good set of starting parameters may look like.

Having both, a modular toolbox focussing on reproducibility and some guidance how best to apply the tools seems therefore sensible.