title: Quantitative analysis of NMR spectra with chemometrics.
abstract: 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.
authors.affiliation: Quality and Technology, Department of Food Science, Faculty of Life Sciences, University of Copenhagen, Rolighedsvej 30, DK-1958 Frederiksberg C, Denmark. haw@life.ku.dk
authors.forename: H
authors.initials: H
authors.lastname: Winning
authors.forename: F H
authors.initials: FH
authors.lastname: Larsen
authors.forename: R
authors.initials: R
authors.lastname: Bro
authors.forename: S B
authors.initials: SB
authors.lastname: Engelsen
mesh_terms: D000438:Alcohols / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015999:Multivariate Analysis; D025341:Principal Component Analysis; D012815:Signal Processing, Computer-Assisted
chemical_list: D000438:Alcohols