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Quick Start

This guide will help you get started with NMRAnalysis.jl, even if you're new to Julia.

Installation

  1. If you don't already have Julia installed, download Julia from https://julialang.org/install/ and install according to the instructions on this page.

  2. Verify installation by opening a terminal/command prompt and typing:

    julia

    You should see the Julia REPL (interactive prompt) with version information.

  3. Once Julia is installed, you need to add the NMRAnalysis package:

    1. Enter package mode by pressing ] (you'll see the prompt change to pkg>)
    2. Add the package by typing:
      add NMRAnalysis
    3. Wait for installation - Julia will automatically download and install NMRAnalysis and all its dependencies
    4. Exit package mode by pressing Backspace

  4. Activate the installation by typing:

    using NMRAnalysis

    You should see an information message listing the available analysis routines.

Package Installation

The first time you install NMRAnalysis, it may take several minutes to download and compile all dependencies. This is normal and only happens once.

Basic Usage

  1. Navigate to your data directory:

    cd("/path/to/your/nmr/data")  # Replace with your actual data path

    For example: cd("/Users/chris/NMR/my_experiment")

  2. Load the package:

    using NMRAnalysis

  3. Get help on any function:

    ?diffusion    # Shows help for diffusion analysis
?r1rho        # Shows help for R1ρ analysis

Some examples of analysing 1D experiments:

using NMRAnalysis

# Diffusion analysis - analyzes DOSY experiments
diffusion("106")  # Analyze experiment in folder "106"

# TRACT analysis - for rotational correlation times
tract()           # Prompt to select experiment folders

# R1ρ relaxation dispersion
r1rho()                                   # Show file selection dialog
r1rho(["11", "12"])                       # Analyze experiments 11 and 12
r1rho(["11", "12"], minvSL=500)           # Filter low spin-lock strengths

2D experiments can be analysed with the interactive graphical interface:

# Relaxation analysis (T1, T2)
relaxation2d(
    "expno",            # Processed spectra as pseudo-3d
    [0.01, 0.03, 0.05]  # Relaxation delays (s)
)

# Heteronuclear NOE analysis
hetnoe2d(
    ["reference/pdata/1", "saturated/pdata/1"],  # Reference and saturated spectra
    [false, true]                                # Saturation states
)

File formats

NMRAnalysis works with standard Bruker data formats:

# Single experiment (TopSpin experiment number)
diffusion("106")

# Multiple experiments
r1rho(["11", "12", "13"])

# Processed data directories
hetnoe2d(["reference/pdata/1", "saturated/pdata/1"], [false, true])

# Full paths (if data is elsewhere)
diffusion("/Users/chris/NMR/project_data/106")

Next Steps

  • Check the Analyses section for guides on specific experiment types
  • Explore the Tutorials for step-by-step examples

Getting Help