Document Detail

Quantitative analysis of NMR spectra with chemometrics.
MedLine Citation:
PMID:  18029207     Owner:  NLM     Status:  MEDLINE    
The number of applications of chemometrics to series of NMR spectra is rapidly increasing due to an emerging interest for quantitative NMR spectroscopy e.g. in the pharmaceutical and food industries. This paper gives an analysis of advantages and limitations of applying the two most common chemometric procedures, Principal Component Analysis (PCA) and Multivariate Curve Resolution (MCR), to a designed set of 231 simple alcohol mixture (propanol, butanol and pentanol) (1)H 400 MHz spectra. The study clearly demonstrates that the major advantage of chemometrics is the visualisation of larger data structures which adds a new exploratory dimension to NMR research. While robustness and powerful data visualisation and exploration are the main qualities of the PCA method, the study demonstrates that the bilinear MCR method is an even more powerful method for resolving pure component NMR spectra from mixtures when certain conditions are met.
H Winning; F H Larsen; R Bro; S B Engelsen
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2007-10-14
Journal Detail:
Title:  Journal of magnetic resonance (San Diego, Calif. : 1997)     Volume:  190     ISSN:  1090-7807     ISO Abbreviation:  J. Magn. Reson.     Publication Date:  2008 Jan 
Date Detail:
Created Date:  2007-12-17     Completed Date:  2008-04-10     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9707935     Medline TA:  J Magn Reson     Country:  United States    
Other Details:
Languages:  eng     Pagination:  26-32     Citation Subset:  IM    
Quality and Technology, Department of Food Science, Faculty of Life Sciences, University of Copenhagen, Rolighedsvej 30, DK-1958 Frederiksberg C, Denmark.
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MeSH Terms
Alcohols / chemistry*
Magnetic Resonance Spectroscopy / methods*
Multivariate Analysis*
Principal Component Analysis*
Signal Processing, Computer-Assisted
Reg. No./Substance:

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