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NMR: Projection reconstruction in 4D and 5D

3D visualisation of a 2D NMR spectrum
3D visualization of a 2D NMR spectrum

The NMR group at the University of Groningen investigates the structure of proteins through Nuclear Magnetic Resonance (NMR). Current research focuses on an advanced technique to reconstruct a full 4D (or even 5D) spectrum using a small number of 'projected' 2D NMR spectra. This technique is much faster than measuring the entire 4D or 5D spectrum in the traditional way.

A 3D volume 'slice' of a 5D data set
A 3D volume 'slice' of a 5D data set

Interactive 3D visualization tools, developed by HPC/V, allow the NMR researchers to quickly calculate this reconstruction on the fly. The reconstruction depends on many parameters and there are different techniques to calculate the reconstruction. Exploring the reconstruction interactively, and immediately seeing the results in 3D, gives NMR researchers a better understanding of which settings give the best results. These visualization tools are created using VTK and Python.

Peaks in 4D space and their projections on one of the sampled 2D spectra.
Peaks in 4D space and their projections on one of the sampled 2D spectra.

HyperSpacy

The Python application HyperSpacy displays 4D datasets in a 'hypercube', which can be rotated interactively. It is an excellent tool to quickly validate the results of a 'Projection Reconstruction' session, in which 4D peaks are computed based on multiple 2D NMR spectra.

Last modified:21 November 2018 3.30 p.m.
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