CHAPTER 10: Investigations of the Mechanisms of Action of Oral Healthcare Products using ¹H NMR-based Chemometric Techniques

This Chapter focuses on the analysis of salivary NMR spectroscopic datasets before and after treatment with an oxohalogen-containing OHCP in vitro. Both unsupervised and supervised Self Organising Map (SOM) techniques have been employed to visualise (in a facile manner) the significant spectroscopic variables that cause salivary samples to appear in either the control or treatment groups. With the latter technique, contributions to the spectral dataset arising from further potentially contributory factors such as donor identity have also been considered in the computations. Where appropriate, results have been compared with more “traditional” multivariate statistical analytical techniques, including Principal Component Analysis (PCA) and Partial Least Squares-Discriminatory Analysis (PLS-DA).