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

Guilherme Dal Poggetto | Zendy; Laura Castañar | Zendy; Mohammadali Foroozandeh | Zendy; P. Király | Zendy; Ralph W. Adams | Zendy; Gareth A. Morris | Zendy; Mathias Nilsson | Zendy

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

Author(s) -

Guilherme Dal Poggetto,

Laura Castañar,

Mohammadali Foroozandeh,

P. Király,

Ralph W. Adams,

Gareth A. Morris,

Mathias Nilsson

Publication year - 2018

Publication title -

analytical chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.117

H-Index - 332

eISSN - 1520-6882

pISSN - 0003-2700

DOI - 10.1021/acs.analchem.8b04093

Subject(s) - chemistry , software , univariate , dimension (graph theory) , diffusion , interface (matter) , computational science , nuclear magnetic resonance spectroscopy , multivariate statistics , computer science , programming language , molecule , organic chemistry , gibbs isotherm , physics , mathematics , machine learning , pure mathematics , thermodynamics

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.

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