Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.aca.2007.12.005
Title: A combination of spectral re-alignment and BTEM for the estimation of pure component NMR spectra from multi-component non-reactive and reactive systems
Authors: Guo, L.
Sprenger, P.
Garland, M. 
Keywords: Band-target entropy minimization
Chemical shift
Chemometrics
Mixture analysis
Non-stationary signals
Issue Date: 4-Feb-2008
Citation: Guo, L., Sprenger, P., Garland, M. (2008-02-04). A combination of spectral re-alignment and BTEM for the estimation of pure component NMR spectra from multi-component non-reactive and reactive systems. Analytica Chimica Acta 608 (1) : 48-55. ScholarBank@NUS Repository. https://doi.org/10.1016/j.aca.2007.12.005
Abstract: The deconvolution of multi-component mixtures in NMR spectroscopy is a challenging problem due to the spectral non-linearities. In the present contribution, two data sets were studied (A) 10 samples of a four-component non-reactive mixture measured with 1H, 13C, 19F, 31P NMR and (B) a three-solute cyclo-addition reaction measured with 13C NMR. Both data sets were treated with a re-alignment procedure to correct for the non-stationary chemical shifts, followed by band-target entropy minimization (BTEM) analysis. For data set A, quite good spectral estimates of the two hydrogen-containing species, four carbon-containing species, two fluorine-containing species and two phosphorus-containing species were obtained from the multi-component data. For data set B quite good spectral estimates of all three carbon-containing reactants were obtained as well as their relative concentration profiles. The present contribution using model systems indicates the usefulness of re-alignment procedures for correcting non-stationary characteristics, prior to self-modeling curve resolution (SMCR), and the potential for investigating more complex problems. © 2007 Elsevier B.V. All rights reserved.
Source Title: Analytica Chimica Acta
URI: http://scholarbank.nus.edu.sg/handle/10635/88438
ISSN: 00032670
DOI: 10.1016/j.aca.2007.12.005
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

8
checked on Nov 13, 2019

WEB OF SCIENCETM
Citations

7
checked on Nov 13, 2019

Page view(s)

83
checked on Oct 26, 2019

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.