Quantification Package: SpinFit

Liquid samples: simulation and fitting of isotropic CW-EPR Spectra


The task of identifying and quantifying radical adducts from spin-trapping experiments is often difficult.  With this in mind SpinFit, an isotropic-spectrum fitting routine, has been developed. SpinFit utilizes an easy to use interface and includes a spin-trap database containing parameters for many of the most commonly measured radical adducts. Simple selection of radical adducts from the database allows the fitting routine to disentangle the various spin adducts in the spectrum. Finally, SpinCount can be used to convert the simulation into the concentration of spins. 

The SpinFit module is a standard part of the Xenon and the Xepr software platforms.


Solid samples: simulation and fitting of anisotropic CW-EPR Spectra

SpinFit is also an anisotropic-spectrum fitting routine to simulate and fit powder spectra. Utilizing perturbation theory, SpinFit  takes into account all desired EPR parameters to provide the best description of the measured spectrum. g- and A-matrices, their strains, zero-field parameters and populations can be fit with full flexibility as well as constrained to a specific part of the spectrum. Multiple EPR species in a spectrum can be rapidly fit to disentangle their individual components. Subsequently spin concentration of each component can be precisely determined using the SpinCount module.

SpinFit utilizes a comprehensive user interface.  To facilitate the analysis a database containing parameters for common paramagnetic species is included. 

The SpinFit module is a standard part of the Xenon and the Xepr software platforms.