spinanalysis

spinanalysis is a high-level Python framework for the analysis of electron paramagnetic resonance (EPR) spectra.

The framework provides tools for loading, processing, plotting, simulating, optimizing, and saving EPR spectra. It is designed to support complete analysis workflows from experimental data to simulated and fitted spectra.

Features

• High-level workflow for EPR spectral analysis
• Loading of:
  • Bruker .bes3t files
  • Bruker ESP380E files
  • .txt files
• Spectral processing:
  • Normalization
  • Offset reduction
  • Background correction
  • Reconstruction of out-of-phase (OOP) ESEEM spectra
• Two-dimensional and three-dimensional plotting based on Matplotlib
• Consistent plot designs using custom stylesheets
• Profile-based configuration for:
  • Spin systems
  • Simulation routines
  • Optimization routines
  • Optimization parameter ranges
  • Plot settings
  • Saving settings
• Simulation and optimization of EPR spectra
• EasySpin-inspired classes for simulation and optimization workflows:
  • Sys
  • Exp
  • SimOpt
  • FitOpt
  • Var
• Simulation of spin-correlated, singlet-born radical pairs
• Simulation of out-of-phase (OOP) ESEEM signals
• Interface to teacups
• Saving processed and simulated spectra as .txt files

Requirements

• Python 3.13 or newer

Additional dependencies for the simulation routines are currently under development and will be published separately.

Installation

Using uv

uv add spinanalysis

Using pip

pip install spinanalysis

Development

Clone the repository and install the development dependencies with uv:

git clone https://github.com/florianquintes/spinanalysis.git
cd spinanalysis
uv sync --dev

Run the tests:

uv run pytest

Documentation

The documentation is available on GitHub Pages.

License

This project is licensed under the GNU General Public License v3.0. See the LICENSE file for details.