Chemometric techniques coupled with NMR for matabolic profiling of lettuce exposed to polycyclic aromatic hydrocarbones

Treated waste water (TWW) quality varies due to the occurrence of polycyclic aromatic hydrocarbons (PAHs) up to low μg L^-1. In this study, a non-targeted metabolomic analysis was performed on lettuce (Lactuca sativa L) exposed to 4 PAHs by irrigation. The plants were watered with different concentrations of contaminants (0-100 μg L^-1) for 39 days under controlled conditions and then harvested, extracted and analyzed by nuclear magnetic resonance (NMR). Different chemometric tools based on principal component analysis (PCA) and partial least square discriminant analysis (PLS-DA) are proposed for the analysis of the complex data sets generated in the different exposure experiments. Furthermore, Analysis of Variance Simultaneous Component Analysis (ASCA) of changes on metabolite peaks showed significant PAHs concentration and exposure time-dependent changes, clearly differentiating between exposed and non-exposed samples.