Principal component analysis in liquid chromatography proton nuclear magnetic resonance: differentiation of three regio-isomers

Abstract 1 H LC–NMR is recorded of a 1:2:1 mixture of 2,6-, 1,3- and 2,3-dihydroxynaphthalene isomers which closely elute and have several resonances in common. The data is analysed using Fourier transformation techniques and baseline correction. All protons resonate in the aromatic region in which all further data analysis was performed. PCA is applied using various different types of scaling, namely: (1) none; (2) standardising the variables prior to PCA; and (3) normalising the scores and loadings after PCA keeping only the most significant PCs both on the full dataset and the dataset after selecting the most significant variables. A variety of graphs are presented, both of pure scores and loadings plots, and loadings plots with an added chemical shift axis. The merits of each type of display are explored.

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