NMR

A Julia package for processing and visualizing NMR spectra.

Getting started

NMR.jl has been tested on Julia 0.6 and 0.7. We recommend using the latest stable version of Julia.

Installation on Julia 0.6

Pkg.add("NMR")
Pkg.checkout("NMR") # to checkout the latest version

# Alternatively, if you would like to contribute to NMR.jl development:
Pkg.clone("https://github.com/Julia-NMR/NMR.jl")

Installation on Julia 0.7

# Press ] to switch to Pkg prompt
develop NMR

Usage

Jupyter (jupyter notebook or jupyter lab) is recommended for exploratory data analysis.

using NMR
# Example data is included in Bruker format in the test/data folder.
s = Spectrum(joinpath(Pkg.dir("NMR"), "test", "data", "PhB(OH)2", "1"))
s[ (2.3, 1.5) ]   # Data points in the 1.5–2.3 ppm range
plot(s)

Implemented features

• Reading and writing Bruker FIDs and processed data
• Importing of acquisition and processing parameters and integration ranges
• Signal interpolation
• Arithmetic operations between NMR spectra
• Signal integration and integral display
• Utility functions for plotting with Plots.jl
• Least squares signal decomposition with independent alignment of integration ranges

TODO

• Peak detection
• Window functions
• Automatic phase correction
• Varian, JEOL, etc. I/O

Authors

• S. Hessam M. Mehr (github)

License

MIT

Contributions are very welcome