Introduction

spinanalysis is a Python framework for the analysis of electron paramagnetic resonance (EPR) spectra. It is designed to support a complete workflow, from loading experimental data and applying common processing steps to visualizing, simulating, optimizing, and saving results.

The package supports common EPR data formats, including Bruker BES3T, ESP380E, MATLAB, simulated, and plain-text data. Processing tools cover tasks such as normalization, offset reduction, background correction, and reconstruction of out-of-phase ESEEM spectra. Matplotlib-based plotting functions provide consistent two-dimensional and three-dimensional figures using configurable plot styles.

Simulation and optimization workflows are organized around EPR parameter objects and profile-based configuration. The profile system stores reusable settings for spin systems, simulation and optimization routines, plotting, and saving. Some specialized simulation routines are provided through external dependencies and may require additional installation steps.

Module overview

The package is organized into modules that support different parts of an EPR analysis workflow:

Module	Description
core	Orchestrates simulation and optimization workflows.
epr	Defines EPR parameter, experimental, simulation, and optimization objects.
loading	Loads EPR data from Bruker, ESP380E, MATLAB, simulated, and text files.
processing	Normalizes, corrects, and reconstructs spectra.
plotting	Creates two-dimensional and three-dimensional spectrum plots.
saving	Saves figures, simulated data, and simulation output files.
profiles	Creates, loads, saves, imports, and exports configuration profiles.
_wrappers	Provides internal timing and multiprocessing wrappers.
_interface_handler	Provides internal interfaces for simulation and optimization routines.