ESR simulation function

ESRStudio offers an integrated simulation feature to validate experimental results efficiently.

Simulation option for ESRStudio

  • The simulation option is fully integrated in ESRStudio

  • Measured & simulated data are fully compatible

  • Standard tools for handling, evaluation, and  presentation are useable for simulated data as well

Features of ESRStudio simulation

  • three levels: “isotropic”, “anisotropic” & “complex simulation (full spin Hamiltonian)”

  • each level adds more complexity

  • Comprehensive simulation package from beginner to expert in organized logical workflow for intuitive operation

  • Extensive context- sensitive information and many explanations for the user as usually only found in text books

  • Simulation is exceeding perturbation calculation by automatically integrating full diagonalization of spin hamiltonian

  • Quick simulation results: advanced users can choose any interaction between spin systems (calculation time depends on precision anticipated)

  • Isotopes are included in the simulations by default

  • The user can define specifically which isotopes are included and which ones are neglected

  • Artificial isotope enhancements can also be simulated in a comfortable way

  • The software also offers a precise simulation of line shape distortions, taking magnetic field modulation into account

  • All interaction parameters are stored in a secured data base

  • Fit of simulated EPR lines to experimental ones by interaction parameter variation

  • When precise calculations by Spin Hamiltonian diagonalization are involved, the user may decide whether details such as forbidden transitions are included

TEMPOL simulation in isotropic mode (corresponding to a solution)
Simulation of Mn2+ (automatic simulation parameter fit to measurement data)
Isotropic simulation of 12 equivalent H atoms