XSophe

For research level quality yet ease of handling, XSophe and Molecular Sophe provide the means for the simulation and analysis of CW and Pulse EPR spectra.. With a variety of simulation strategies, XSophe and Molecular Sophe are poised to handle the complex systems present in modern research environments. This highly-developed simulation suite features an easy to use interface to assist in defining the spin system, interactions, and experimental parameters for spectrum simulation.

The XSophe simulation suite is intended to provide an easy-to-use yet powerful simulation environment for CW-EPR.  The graphical environment allows rapid definition of the spin system, the spin Hamiltonian, instrumental parameters, and optimization parameters.  Simulation visualization is based on Xepr which provides a feature rich environment for data processing, manipulation, and comparison.

The versatile simulations available include conventional experiments and special 2D experiments:

Spectra are simulated based on full Matrix Diagonalization with the Sophe partitioning scheme.  Further, the superhyperfine interactions may be treated with 1st or 3rd order perturbation theory.  This methodology imposes no limitations on the spin systems to be simulated: