SimPel (Simulation of PELDOR data) is a Python3-based simulation program for high-performance simulations of PELDOR/DEER traces. SimPel provides a user-friendly GUI based on the PyQt5 GUI framework.
Up to five Gaussian distributions with independent linear coefficients and standard deviations can be used for creating a distance distribution. The user-defined distance distribution is used to calculate the PELDOR/DEER trace. Many simulation options are available. In addition to the pure dipolar evolution signal of the PELDOR/DEER trace, a background function can be added as well as Gaussian (white) noise. Simulations can be saved and automatic figure export is supported (formats: png, tif, pdf, ….).
Configuration settings for simulation and plotting options can be adjusted, allowing the user, e.g. to create figures with own preferences.
SimPel can be used to systematically explore the impact of changes of the distance distribution on the PELDOR/DEER trace. Additionally, SimPel can be used to compare experimental time traces with simulations.
The Bruker BES3T file format (.DTA, .DSC) used by Xepr and Elexsys spectrometers is supported as well as text files for loading experimental data. Furthermore, SimPel can be used to create high quality figures for simulated time traces and distance distributions.
For PELDOR/DEER analysis, we recommend the program GloPel, which is also freely available and can be downloaded from this page.