Metabolomics-Based Systems Biology Needs Chemometrics – Former Eexperience and Case Studies

Abstract

Considering the need of symbiosis between metabolomics& chemometrics in developing systems biology, we review here some relevant findings of our previous experience in performing analytical methods for metabolomic fingerprinting of fruits and food products, coupled with chemometrics as an integrated , added-value technology for systems biology. Some specific case-studies relevant for plant and food metabolomics are presented: seabuckthorn fruits and leaves, lipophilic and hydrophilic extracts or juices, aronia, black currant and bilberries. We proposed specific metabolomic-metabonomic evaluations (fingerprint and quantification) integrated by a four-steps analysis: UV-VIS spectroscopy (1), Infrared spectrometry (2), GC or HPLC ± FID, PDA or MS detection (3) and chemometry (4). By our specific case-studies we demonstrated here that the determination of biochemical markers for a specific plant or food is just a beginning of a metabolic approach. Only combining the chemical informations given by sophisticated or rapid, simple techniques associated with chemometrics’ informations via pattern recognition (fingerprinting), data calibration and quantitative measuring, as well clustering of significant groups of samples based on their principal components are necessary to enrich the metabolic profile and approach the intergrated view of systems biology.