NMRAnalysis.jl

A Julia package for analysis of NMR data, with particular focus on relaxation, diffusion, screening and protein dynamics experiments.

Note

This package is under active development and its features and syntax may change.

NMRAnalysis.jl provides tools for analysing various types of NMR experiments commonly used in biomolecular NMR:

1D diffusion (diffusion())
1D TRACT (tract())
1D 19F R1rho relaxation dispersion (r1rho())
2D relaxation measurements (T1, T2) (relaxation2d(experimentfiles, relaxationtimes))
Heteronuclear NOE (hetnoe2d(planefilenames, saturation))

Automatic Analysis Dispatch

The analyse() function provides automatic detection and dispatch of appropriate analysis routines based on experiment metadata:

analyse(filename)           # Analyse a single experiment
analyse([file1, file2, ...]) # Analyse multiple experiments

When multiple analysis options are available, an interactive menu is presented to select which analyses to run. See Analysis Rules for details on extending the dispatch system.

Utility Functions

viscosity(solvent, T): Estimate solution viscosity at given temperature. Solvent can be :h2o or :d2o.