430 Bulletin UASVM Agriculture, 68(2)/2011 Print ISSN 1843-5246; Electronic ISSN 1843-5386 Metabolomics-Based Systems Biology Needs Chemometrics – Former Eexperience and Case Studies Carmen SOCACIU, Florinela FETEA, Floricuţa RANGA, Raluca POP, Simona ZAVOI University of Agricultural Sciences and Veterinary Medicine, Faculty of Agriculture, Department of Chemistry and Biochemistry, 3-5 Mănăştur Street, 400372, Cluj-Napoca, Romania. email: carmen.socaciu@usamvcluj.ro * corresponding author 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. Keywords: Systems Biology, Metabolomics, Principal Component Analysis, Cluster Analysis, plant taxonomy , food authenticity INTRODUCTION I. Plant and food Metabolomics/metabonomics Metabolomics is a new-emerging technology, developing tremendously the last decade, as part of the “omics” family which complement the large-scale gene transcript analysis (transcriptomics) and proteins fingerprint (proteomics), explaining and identifying the differences between sets of organisms (e.g. differences in genotypes and phenotypes and their classification named Chemotaxonomy) and elucidate environmental factors that influence biochemical events (Fiehn, 2002; Sumner et al., 2003; Bender, 2005; Dunn& Ellis, 2005; Lindon et al., 2007,). Metabolomics is defined as a systematic study of (bio)chemical fingerprint which realize a metabolite profiling ( small molecules) in a specific matrix (plant, food, animal or human tissue or cells) . Metabonomics includes quantitative measurements to identify a specific metabolic response (by key-molecules, e.g. pigments, volatiles, sterols, vitamins) Metabolites are end products of gene expression and enzymatic activities and reflect the activity of a certain metabolic pathway or chain in a static or dynamic manner (fluxomics). The metabolome represents the complement of all metabolites expressed in a cell, tissue or organism. A suggestive representation of the importance of metabolomics as a synergic combination of biochemistry and analytical/organic chemistry is presented in Fig.1., as well brought to you by CORE View metadata, citation and similar papers at core.ac.uk