Reaction kinetics studied using diffusion-ordered spectroscopy and multiway chemometrics

Analytical Chemistry
Maryam KhajehGareth A Morris

Abstract

Nuclear magnetic resonance (NMR) spectroscopy is frequently used in the monitoring of reaction kinetics, due to its nondestructive nature and to the wealth of chemical information that can be obtained. However, when spectra of different mixture components overlap, as is common, the information available is greatly reduced, sometimes to the point where the identification of individual chemical species is not possible. In such cases, the resolution of component spectra and their concentration timecourses can be greatly improved by recording DOSY (diffusion-ordered spectroscopy) data for each time point during the reaction. Adding this additional degree of freedom to the experimental data, allowing the signals of different species to be distinguished through their different rates of diffusion, makes the data trilinear and, therefore, susceptible to analysis by powerful multiway (here, more specifically multilinear) model-free decomposition methods such as PARAFAC (parallel factor analysis). This approach is shown to produce high quality data even for species with near-degenerate spectra. Another important limitation of NMR is its inherently low sensitivity. Here, we show that the combination of DOSY and PARAFAC is surprisingly rob...Continue Reading

References

Feb 21, 1998·Journal of Magnetic Resonance· Van Gorkom LCM, T M Hancewicz
Apr 8, 2006·Magnetic Resonance in Chemistry : MRC·Mathias Nilsson, Gareth A Morris
Apr 29, 2006·Analytical Chemistry·Mathias NilssonGareth A Morris
May 4, 2007·Journal of Magnetic Resonance·Torsten BrandStefan Berger
Apr 15, 2008·Analytical Chemistry·Mathias Nilsson, Gareth A Morris
Feb 26, 2009·Chemical Communications : Chem Comm·Mathias NilssonGareth A Morris
Aug 12, 2009·Journal of Magnetic Resonance·Mathias Nilsson

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Citations

Sep 4, 2010·Analytical and Bioanalytical Chemistry·John F K LimtiacoCynthia K Larive
Jul 3, 2013·Journal of Biomolecular NMR·Johannes BjörneråsMathias Nilsson
Dec 3, 2014·Journal of Magnetic Resonance·Nicolai ZientekMichael Maiwald
Feb 2, 2012·Progress in Nuclear Magnetic Resonance Spectroscopy·Franz DalitzGisela Guthausen
Dec 28, 2010·Journal of Magnetic Resonance·Adolfo BotanaGareth A Morris
Apr 16, 2016·PloS One·Hoon Suk RhoHan Gardeniers
Feb 6, 2018·Magnetic Resonance in Chemistry : MRC·Laura CastañarMathias Nilsson
Jul 13, 2014·BMC Bioinformatics·Evrim AcarRasmus Bro
May 3, 2012·Magnetic Resonance in Chemistry : MRC·Cláudio F TormenaGareth A Morris
Apr 3, 2012·Magnetic Resonance in Chemistry : MRC·Matsyendranath Shukla, Kavita Dorai
Sep 7, 2020·Magnetic Resonance in Chemistry : MRC·Ellen SteimersDaniel J Holland
Mar 4, 2021·The Journal of Physical Chemistry Letters·Huan WangSteve Granick
Feb 27, 2021·Progress in Nuclear Magnetic Resonance Spectroscopy·David A Snyder
Oct 9, 2013·Analytical Chemistry·Ichrak ToumiStefano Caldarelli
Mar 20, 2019·Journal of the American Chemical Society·Guilherme Dal PoggettoMathias Nilsson
Nov 9, 2019·Journal of the American Chemical Society·Kristine Steen JensenAnders Malmendal

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