Software

NMR TITAN

NMR TITAN is an easy-to-use software package for the two-dimensional lineshape analysis of titration experiments. By performing a theoretically rigorous analysis of chemical exchange in 2D experiments, TITAN provides many advantages over other analysis methods, eliminating a number of systematic errors, effectively resolving overlapping peaks, and allowing data to be fitted to complex binding models such as dimerisation, induced fit or conformational selection.

The software is freely available for academic use.

Pulse programs

We maintain a library of Bruker-format pulse sequences on GitHub, which provides convenient synchronisation across multiple spectrometers. Pulse sequences for all published experiments are deposited here, while other sequences may be under development and should be used at your own risk.

Topspin Sample Manager

A lightweight sample metadata management system that runs natively within Bruker TopSpin, helping you track what's in your NMR tube alongside your spectral data.

NMRTools.jl

NMRTools.jl is a simple library under development for the import, analysis and plotting of NMR data in Julia, a modern high-level, high-performance, dynamic programming language well-suited to scientific computation. 

julia> using NMRTools, Plots;
julia> spec = loadnmr("../../exampledata/1D_19F/test.ft1")
julia> plot(spec)

NMRAnalysis.jl

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

Also features a graphical interface for analysis of R1rho relaxation dispersion data, featured in our recent preprint (add link).

NMRScreen.jl

An easy-to-use package for analysis of NMR fragment screening data, specialising in 19F R₂ relaxation measurements. This has been developed in-house with medicinal chemists and structural biologists in mind, and makes fragment hit identification straightforward even for those without NMR expertise. The tool automatically matches signals to compounds and generates clear visualisations of your results.

Currently the basis of our in-house fragment screening platform: 19F NMR Fragment Screening Platform.