SpinLab — Bringing the Power of Python to MR Spectroscopy

SpinLab is an open-source, object-oriented Python package for importing, processing, and analyzing data from:

• Electron Paramagnetic Resonance (EPR) spectroscopy
• Nuclear Magnetic Resonance (NMR) spectroscopy
• Dynamic Nuclear Polarization (DNP) spectroscopy

Documentation: spinlaboratory.com

Features

• Universal data import — load data from 13 spectrometer formats with automatic format detection
• N-dimensional data objects — the SpinData object keeps data, axes, and experimental parameters together at all times
• Comprehensive processing — apodization (7 window functions), Fourier transform with zero-filling, phase correction, baseline removal, alignment, integration, and more
• Analysis tools — relaxation fitting, peak finding, DNP enhancement profile simulation
• Publication-quality figures — fancy_plot() automatically applies axis labels and formatting based on the experiment type
• Processing audit log — every processing step is automatically recorded with its parameters for full reproducibility
• HDF5 save/load — store complete SpinData objects including axes, attributes, and audit log

Supported File Formats

Quick Start

import spinlab as sl

# Load data — format detected automatically
data = sl.load("spectrum.DTA")

# Inspect the data object
print(data)

# Plot
sl.plt.figure()
sl.plot(data)
sl.plt.show()

NMR processing workflow:

import spinlab as sl

data = sl.load("experiment/1/")                         # load TopSpin FID
data = sl.apodize(data, kind="exponential", lw=5)       # line broadening
data = sl.fourier_transform(data, zero_fill_factor=2)   # FFT with zero-filling
data = sl.phase(data, p0=12.5)                          # phase correction
data = sl.remove_background(data, deg=1)                # baseline correction

sl.plt.figure()
sl.plot(data)
sl.plt.show()

sl.save(data, "processed.h5")                           # save result

Installation

SpinLab requires Python 3.10 or higher.

pip install spinlab

To upgrade an existing installation:

pip install --upgrade spinlab

Documentation

Full documentation including user guides, processing reference, and API reference is available at:

spinlaboratory.com

Development

Contributions are welcome! See the Contributing Guide for details on setting up a development environment, running tests, and opening pull requests.

git clone https://github.com/SpinLab/spinlab
cd spinlab
pip install -e spinlab
python -m pytest

Citing SpinLab

If you use SpinLab to process data for a publication, please add a reference to the SpinLab documentation in your Materials and Methods section.

Authors

Current maintainers: Timothy Keller, Yen-Chun Huang, Thorsten Maly

SpinLab originally started as DNPLab, created by:

• Bridge12 Technologies, Inc.
• Han Lab, Northwestern University
• Franck Lab, Syracuse University

License

SpinLab is released under the MIT License.