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relaxometrynmr: NMR relaxometry made easy !

relaxometrynmr an open-source Python package for solid-state NMR relaxation data analysis: T1, T1ρ and T2.

This package is only compatible with Bruker's NMR data (see User's guide).

Why relaxometrynmr?

This package is built for NMR relaxometry data analysis and offers a user-friendly data processing. It streamlines the analysis of relaxation time constant (T1, T1ρ or T2) and reduces analysis time by more than 50%. It comprises several built-in modeling functions such as mono-, di-, tri-, and stretch-exponential. These functions offer the flexibility to model a wide range of relaxation behaviors -- from simple to complex systems.

Key Features

Comprehensive NMR Data Handling

  • Supports mainly Bruker's data
  • Handles data reading, conversion, and processing seamlessly
  • Automatically detects and loads delay list (vdlist, vplist, or vclist) for relaxometry experiments

Advanced Data Processing

  • Zero-filling for improved spectral resolution
  • Phase correction (0th and 1st order) for signal representation in pure-absorption mode
  • Gaussian apodisation for line broadening and improvement of signal-noise ratio

Spectral Integration

  • Numerical integration methods (trapezoid and Simpson's rule) for robust quantification of peak area

Visualisation

  • Full spectrum view for context
  • Zoomed-in region for detailed analysis

Modelling and Data Fitting

  • multiple-component models: mono-, bi-, and tri-exponential functions for simple to complex relaxation
  • stretched exponential models: for systems with non-standard relaxation dynamics (e.g., disordered materials)
  • decay analysis: tools for analysing exponential decay curves with multiple components

Install

pip install relaxometrynmr

Dependencies

The following packages are required:

nmrglue 
numpy >= 1.26.0
matplotlib >= 3.9.0
mrsimulator = 0.7
pydantic = 1.10

You can install these dependencies using pip:

pip install nmrglue numpy>=1.26.0 scipy pydantic = 1.10 mrsimulator = 0.7

Examples can be found in User Guide

Contact

For questions and support, please open an issue in the GitHub repository.