Dissect and Divide: Putting NMR spectra of mixtures under the knifeCitation formats

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Dissect and Divide: Putting NMR spectra of mixtures under the knife. / Dal Poggetto, Guilherme; Castanar Acedo, Laura; Adams, Ralph; Morris, Gareth; Nilsson, Mathias.

In: American Chemical Society. Journal , 2019.

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@article{8f0f1cee4ee64f48bee0fcd3eb048a45,
title = "Dissect and Divide: Putting NMR spectra of mixtures under the knife",
abstract = "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.",
author = "{Dal Poggetto}, Guilherme and {Castanar Acedo}, Laura and Ralph Adams and Gareth Morris and Mathias Nilsson",
year = "2019",
doi = "10.1021/jacs.8b13290",
language = "English",
journal = "American Chemical Society. Journal",
issn = "0002-7863",
publisher = "American Chemical Society",

}

RIS

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

PY - 2019

Y1 - 2019

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

JO - American Chemical Society. Journal

JF - American Chemical Society. Journal

SN - 0002-7863

ER -