Unexploited Dimension: New Software for Mixture Analysis by 3D Diffusion-Ordered NMR Spectroscopy

3D DOSY experiments have the potential to provide unique and valuable information, but they are underused, in part because of the lack of efficient processing software. Here, we illustrate the power of 3D DOSY and present MAGNATE, Multidimensional Analysis for the GNAT Environment, an open-source an...

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Bibliographic Details
Published in:Analytical chemistry (Washington) 2018-11, Vol.90 (22), p.13695-13701
Main Authors: Dal Poggetto, Guilherme, Castañar, Laura, Foroozandeh, Mohammadali, Kiraly, Peter, Adams, Ralph W, Morris, Gareth A, Nilsson, Mathias
Format: Article
Language:English
Subjects:
3-D technology
Analytical chemistry
Chemistry
Computer programs
Diffusion
Freeware
Magnetic resonance spectroscopy
NMR spectroscopy
Software
Source code
Studies
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Summary:3D DOSY experiments have the potential to provide unique and valuable information, but they are underused, in part because of the lack of efficient processing software. Here, we illustrate the power of 3D DOSY and present MAGNATE, Multidimensional Analysis for the GNAT Environment, an open-source and free software package for the analysis of pulsed field gradient (PFG) 3D NMR diffusion data, distributed under the GNU General Public License. The new software makes it possible for the first time to efficiently analyze and visualize 3D diffusion (e.g., 3D HSQC–DOSY) data using both univariate (e.g., DOSY) and multivariate (e.g., OUTSCORE) methods in a user-friendly graphical interface. The software can be used either independently or as a module in the GNAT program.
ISSN:0003-2700
1520-6882
DOI:10.1021/acs.analchem.8b04093