Chemometric variance analysis of 1H NMR metabolomics data on the effects of oral rinse on saliva




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Peer reviewed


Saliva is an easy to obtain bodily fluid that is specific to the oral environment. It can be used for metabolomic studies as it is representative of the overall wellbeing of an organism, as well as mouth health and bacterial flora. The metabolomic structure of saliva varies greatly depending on the bacteria present in the mouth as they produce a range of metabolites. In this study we have investigated the metabolomic profiles of human saliva that were obtained using 1H NMR (nuclear magnetic resonance) analysis. 48 samples of saliva were collected from 16 healthy subjects over 3 days. Each sample was split in two and the first half treated with an oral rinse, while the second was left untreated as a control sample. The 96 1H NMR metabolomic profiles obtained in the dataset are affected by three factors, namely 16 subjects, 3 sampling days and 2 treatments. These three factors contribute to the total variation in the dataset. When analysing datasets from saliva using traditional methods such as PCA (principal component analysis), the overall variance is dominated by subjects’ contributions, and we cannot see trends that would highlight the effect of specific factors such as oral rinse. In order to identify these trends, we used methods such as MSCA (multilevel simultaneous component analysis) and ASCA (ANOVA simultaneous component analysis), that provide variance splits according to the experimental factors, so that we could look at the particular effect of treatment on saliva. The analysis of the treatment effect was enhanced, as it was isolated from the overall variance and assessed without confounding factors.




Lemanska, A., Grootveld, M., Silwood, C. and Brereton, R. (2011) Chemometric variance analysis of 1H NMR metabolomics data on the effects of oral rinse on saliva. Metabolomics, 8 (1), pp. 64-80


Research Institute

Leicester Institute for Pharmaceutical Innovation - From Molecules to Practice (LIPI)