Metabolomic NMR fingerprinting: an exploratory and predictive tool

Metabolomics is the comprehensive assessment of low molecular weight organic metabolites within biological system. The identification and characterization of several chemical species, or metabolic fingerprinting, is an emergent approach in metabolomics field that provides a valuable “snapshot” of metabolic profiles. This approach is finding an increasing number of applications in many areas including cancer research, drug discovery and food science. The combined use of NMR spectroscopy, data pre-processing tools, and multivariate statistical data analysis allows to go through into the metabolite “signature” of various samples. The PhD project focused on the use of metabolic NMR fingerprinting as an exploratory and predictive tool. The first study tested the potentiality of Nuclear Magnetic Resonance spectroscopy as “magnetic tongue”: the NMR metabolomic signature can differentiate canned tomato samples, on the basis of their chemical composition and can be correlate to the sensory descriptors. Orthogonal projection to latent structures (OPLS) models were performed to demonstrate the NMR potentiality to predict the sensory descriptors. The second study showed the applicability of this methodology to measure and to predict sensory descriptors in extra-virgin olive oil. The third study demonstrated that the combined use of NMR spectroscopy and chemometrics can provide a cocaine seizures profiling, improving police investigation strategies about the cocaine trafficking routes and distribution network. The last study of the PhD project, performed at the University of Copenhagen (Department of Food Science, Faculty of Life Science), concerns the analysis of metabolomic profiles of human colon cancer cell lines. The study includes a development of the experimental protocol for an efficient harvesting, quenching and extraction of cellular metabolites of HTC-116 human adherent cancer cell lines in order to analyze colon cancer cells metabolome and to understand in vitro actions of novel anticancer drugs.