A simple program for analyzing and visualizing Electron Spin Resonance (ESR) data.
This project is at an early stage — we’re starting from the basics and will expand features over time.
- Load ESR data files (e.g., Bruker CSV export)
- Display raw spectra
- Basic plotting and inspection tools
- Improved graphing functionality for publishable graphs
- Simple GUI for selecting a data file to plot
- Measure ΔH_pp and FWHM
- Baseline correction for data refinement
- Lorentzian fit for individual peaks
- Voigt fit in the works
- Trace integration, get absorption spectrum for absorption area analysis
- g-factor calculation from H_res, and metadata (Requires multiple angular dependent spectra)
- gyromagnetic ratio from calculated g-factor (Requires multiple angular dependent spectra)
- Batch processing for multiple files
- Compare spectra of multiple files
- Python 3.10+
- Common scientific libraries:
pip install -r requirements.txt
Run from the command line:
python -m esr_lab.app data/example_esr.csvOr launch the GUI to choose a file interactively:
python -m esr_lab.guiAfter the spectrum is shown, drag the mouse over a region that contains the positive and negative peaks of an absorption line. The program determines both extrema and reports their positions and the full width at half maximum (FWHM) given by the distance between them. The ΔH_pp button can be used to determine linewidth via peak to peak. Repeat the selection for additional absorptions. Use the peaks determined with FWHM or ΔH_pp to determine Lorentzian peak fit position. Data will be tabulated for further or analysis. Extracted and calculated values can be exported to csv.
Keep it simple.
Add features step by step (fitting, peak detection, g-factor extraction, etc.).
Maintain clean and easy-to-use code.
Contributing
Right now this project is in its early development stage. Contributions and ideas are welcome — just keep it simple and incremental.