TY - JOUR
T1 - Dissect and Divide: Putting NMR spectra of mixtures under the knife
AU - Dal Poggetto, Guilherme
AU - Castanar Acedo, Laura
AU - Adams, Ralph
AU - Morris, Gareth
AU - Nilsson, Mathias
N1 - Funding Information:
This work was supported by the Engineering and Physical Sciences Research Council (grants EP/N033949/1 and EP/ R018790/1) and by a studentship to G.D.P. from Science Without Borders−Brazil (CNPq reference 233163/2014-0). The authors gratefully acknowledge helpful discussions with Dr. Mohammadali Foroozandeh.
Publisher Copyright:
© 2019 American Chemical Society.
Copyright:
Copyright 2019 Elsevier B.V., All rights reserved.
PY - 2019/3/19
Y1 - 2019/3/19
N2 - Efficient, practical and non-destructive analysis of complex mixtures is vital in many branches of chemistry. Here we present a new type of NMR experiment that allows the study of very challenging intact mixtures, in which subspectra of individual components can be extracted when other NMR means fail, for the case of a single, intact, static (constant composition) sample. We demonstrate the new approach, SCALPEL (Spectral Component Acquisition by Localized PARAFAC Extraction of Linear components), on a natural fermented beverage, beer, and other carbohydrate mixtures, obtaining individual carbohydrate component sub-spectra. This new class of NMR experiment is based on dissecting the spectrum rather than the sample, using pulse sequences tailored to generate data suitable for powerful tensor decomposition methods to allow highly complex spectra to be analyzed stepwise, one small section at a time. It has the clear potential to attack problems beyond the reach of current methods.
AB - Efficient, practical and non-destructive analysis of complex mixtures is vital in many branches of chemistry. Here we present a new type of NMR experiment that allows the study of very challenging intact mixtures, in which subspectra of individual components can be extracted when other NMR means fail, for the case of a single, intact, static (constant composition) sample. We demonstrate the new approach, SCALPEL (Spectral Component Acquisition by Localized PARAFAC Extraction of Linear components), on a natural fermented beverage, beer, and other carbohydrate mixtures, obtaining individual carbohydrate component sub-spectra. This new class of NMR experiment is based on dissecting the spectrum rather than the sample, using pulse sequences tailored to generate data suitable for powerful tensor decomposition methods to allow highly complex spectra to be analyzed stepwise, one small section at a time. It has the clear potential to attack problems beyond the reach of current methods.
U2 - 10.1021/jacs.8b13290
DO - 10.1021/jacs.8b13290
M3 - Article
SN - 0002-7863
VL - 141
SP - 5766
EP - 5771
JO - American Chemical Society. Journal
JF - American Chemical Society. Journal
IS - 14
ER -