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NMRTools.jl

NMRTools.jl is a Julia library for NMR spectroscopy data. It reads 1D, 2D, and higher-dimensional datasets and exposes them as named-dimension arrays with full metadata support.

  • Multi-format support: Read Bruker, nmrPipe, and UCSF/Sparky formatted data
  • Chemical shift indexing: Array-like indexing with chemical shift values using spec[8.0 .. 9.0] syntax
  • Plotting: Publication-ready plots via Plots.jl recipes, with contour level and colour control
  • Metadata: Access acquisition parameters from Bruker acqus files; window functions, power levels, and frequency lists represented as typed objects
  • DimensionalData.jl integration: Named dimension arrays with selectors for frequency, time, and gradient dimensions

Installation

Install NMRTools.jl through the Julia package manager:

using Pkg
Pkg.add("NMRTools")

Load and plot a spectrum:

using NMRTools, Plots
spec = loadnmr("path/to/experiment/1")
plot(spec)

See the Getting started guide for more examples, or explore the tutorial pages for detailed workflows including relaxation analysis, diffusion experiments, and advanced plotting techniques.

NMRTools.jl is part of a suite of Julia packages for NMR data handling developed by the Waudby lab:

  • MulticomplexNumbers.jl — Multicomplex number types with FFTW extension, providing the natural algebraic representation of multi-dimensional NMR data.

  • NMRAnalysis.jl — Quantitative NMR data analysis, with a particular focus on biomolecular relaxation, diffusion, exchange, and protein dynamics measurements.

  • NMRScreen.jl — tools for fragment screening by NMR, including automated analysis of large compound libraries.