EPR Simulation and Fitting Suite

Sophisticated yet easy to use

An indespensible step in the process of data analysis is obtaining reliable and accurate simulations of the EPR spectrum.  In the past, this often required the writing of situation specific simulation programs to handle the system being studied. In a step to overcome such limitations, Bruker BioSpin offers simulation suites to meet the simulation needs of EPR spectroscopists.

SpinFit: EPR species identification and characterization

Identifying and quantifying specific species in scientific research and quality control can be challenging. To address this, a patented quantification package, including SpinCount and SpinFit modules, has been developed. This package is available with all Bruker EPR spectrometers using Xenon, Xepr, and ESRStudio software. The SpinFit modules, along with libraries of spectra for common radicals and transition metal ions, enable species identification with minimal prior knowledge.

The SpinFit family is comprised of four modules:

• Isotropic SpinFit
• SpinFit Liquids
• Aniso SpinFit
• SpinFit Solids

Isotropic SpinFit: analysis of simple lineshapes

Isotropic SpinFit is a module designed for simulating and fitting CW-EPR spectra of radicals and transition metals in non-viscous solutions. It includes a spin-trapping library of common spectra, making it easier to identify EPR-active species even in complex and/or multicomponent signals.

This module is standard on floor-standing EPR spectrometers that use the Xepr and Xenon software.

SpinFit Liquids: Spectral analysis across various dynamic regimes

In liquid samples, paramagnetic species tumble at rates influenced by the solvent’s viscosity or the species’ size. This tumbling rate, or rotational motion, defines the dynamic regime of the observed EPR spectra. SpinFit Liquids extends the functionality of Isotropic SpinFit, providing the necessary theoretical descriptions to simulate spectra across different dynamic regimes.

The SpinFit Liquids module is standard on floor-standing EPR spectrometers that use the Xepr and Xenon software and is an option for the ESRStudio software.

Anisotropic SpinFit: Spectral analysis in the rigid limit using perturbation theory

Anisotropic SpinFit simulates spectra of disordered systems like powders, frozen solutions, and glasses. It optimizes spin Hamiltonian parameters, lineshapes, linewidths, and amplitudes using second-order perturbation theory. The module includes a library of simulation parameters for common transition metals and rigid limit spectra of nitroxides.

The Anisotropic SpinFit module is standard on floor-standing EPR spectrometers that use the Xepr and Xenon software.

SpinFit Solids: Spectral analysis in the rigid limit using matrix diagonalization

The field of computer simulations for studying multispecies anisotropic and randomly oriented systems, such as powders, frozen solutions, and glasses, is an exciting frontier in scientific research. Extracting spin Hamiltonian parameters is key to data interpretation and SpinFit Solids offers precise capabilities for this task, utilizing full matrix diagonalization and a variety of fit parameters.

SimFonia: Fast and efficient simulations on a PC

SimFonia offers a quick and user-friendly gateway to CW-EPR simulations on a Windows® platform, exclusively for WinAcq/WinEPR software. Its fast and efficient algorithms, based on perturbation theory, provide prompt feedback for both solution and powder EPR spectra simulations.