Application of chemometrics to the 1H NMR spectra of apple juices : discrimination between apple varieties

Abstract Discrimination between apple juices produced from different varieties (Spartan, Bramley, Russet) has been achieved by applying principal components analysis (PCA) and linear discriminant analysis to 1 H NMR spectra of the juices. The use of covariance and correlation matrix PCA methods was investigated and different regions of the spectrum were analysed in view of the large range of signal intensities. All the methods gave a high success rate of classification, with at least 24 out of 26 samples being correctly assigned when five principal components were used. Under optimum conditions a 100% success rate was achieved. Examination of the principal component loadings showed that the levels of malic acid and sucrose were two important chemical variables, but variations in the composition of the minor constituents were also found to make a significant contribution to the discrimination.