Examples of Supervised and Unsupervised Investigations

Site-specific natural isotope fractionation (SNIF) NMR, which determines different (D/H), isotope ratios from the NMR spectra, has been used to characterize essential oils derived from a variety of botanicals (lavender, spike lavender, bose de rose oil, bergamont, germanium, clary sage, petit grain, coriander, Formosan, and camphor oil) and geographical regions versus synthetically produced oils. These SNIF-NMR results combined with DA allowed the natural and synthetic oils to be unambiguously indentified.  

Chemometrics has been used to classify Apulian and Slovenian wines from H NMR.PCA, FA, LDA, and KNN analysis of nuclear magnetic resonance SNIF-NMR coupled with isotope ratio mass spectrometry (IRMS) has also been reported 

Chemometric techniques have also been used to identify grapevine cultivars and clones based on the H and NMR of polyphenols observed in extracts/ Extractions from crushed grape seeds and vines obtained in France were analyzed using HMBC and HMQC (heteronuclear multiple quantum correlation) 2D NMR 

Some of the earliest chemometric NMR analysis of materials involved the PCA of organic peat using C CPMAS NMR spectra,and the analysis of H and C NMR relaxation parameters in coal. Chemometrics and C CPMAS has also been applied to classify soil organic matter. Clayden and co-workers have used FA of the time domain F NMR signal in poly(tetrafluoroethane), PTFE polymers as a method to measure crystallinity. It was demonstrated that the dominant principal component did not correlate well, but that the scores of second and third principal component show an excellent correlation with the PTFE crystallinity. PLS methods have also been used to determine 

The combination of NMR and near-infrared (NIR) spectral data prior to chemometric analysis has also been reported. Rutledge and co-workers used the time-domain 

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