NMRAnalysis.jl
NMRAnalysis.jl is a Julia package for analysing biomolecular NMR relaxation, diffusion, exchange, and dynamics experiments. It is aimed at NMR spectroscopists, not necessarily experienced Julia programmers: each experiment type is handled by a single function that takes you from processed spectra to a fitted result, either from the command line for routine 1D experiments, or through an interactive graphical interface for 2D and pseudo-3D series, where peaks are picked with the mouse and fits update as you work.
This documentation assumes that you have Julia installed, that you have processed Bruker-format spectra ready to analyse, and that you have some familiarity with the NMR experiment you want to analyse, since NMRAnalysis.jl fits your data to established relaxation, diffusion, or exchange models rather than choosing one for you. If any of that doesn't apply yet, start with the Quick Start guide.
NMRAnalysis.jl is under active development. Features and API may change as the package evolves.
1D Experiments
Routine 1D experiments, including diffusion, relaxation, TRACT, and chemical exchange (an interactive R1ρ dispersion GUI, or a joint CEST/R1ρ/R1 Bloch-McConnell fit), are each handled by a single function called from the Julia REPL. See 1D Experiments for the full set, or follow the Quick Start for a first example.
2D Experiments
2D and pseudo-3D experiments, including relaxation, exchange, NOE, RDCs, and titrations, are handled through a shared interactive GUI: pick peaks with the mouse, watch lineshapes and model fits update in real time, and export results to a folder. See the 2D Overview for a tour of the interface and the full list of supported experiment types.
Tutorials
Worked, step-by-step examples are collected under Tutorials, starting with a full ¹⁹F R1ρ acquisition and analysis walkthrough.
Ecosystem
NMRAnalysis.jl is part of a suite of Julia packages for NMR data handling developed by the Waudby lab. See Ecosystem for the related packages and how they fit together.
Contributing
NMRAnalysis.jl is developed and maintained by the Waudby lab at University College London. Contributions are warmly welcomed — whether that's bug reports, new analysis routines, documentation improvements, or example datasets. Please open an issue or pull request on GitHub.