title: Robustness of NMR-based metabolomics to generate comparable data sets for olive oil cultivar classification. An inter-laboratory study on Apulian olive oils.
abstract: Nuclear Magnetic Resonance (NMR) spectroscopy is emerging as a powerful technique in olive oil fingerprinting, but its analytical robustness has to be proved. Here, we report a comparative study between two laboratories on olive oil (1)H NMR fingerprinting, aiming to demonstrate the robustness of NMR-based metabolomics in generating comparable data sets for cultivar classification. Sample preparation and data acquisition were performed independently in two laboratories, equipped with different resolution spectrometers (400 and 500 MHz), using two identical sets of mono-varietal olive oils. Partial Least Squares (PLS)-based techniques were applied to compare the data sets produced by the two laboratories. Despite differences in spectrum baseline, and in intensity and shape of peaks, the amount of shared information was significant (almost 70%) and related to cultivar (same metabolites discriminated between cultivars). In conclusion, regardless of the variability due to operator and machine, the data sets from the two participating units were comparable for the purpose of classification.
authors.affiliation: Consorzio C.A.R.S.O., Strada Provinciale Casamassima Km 3, 70010 Valenzano (Bari), Italy. Electronic address: sara.piccinonna@libero.it.
authors.forename: Sara
authors.initials: S
authors.lastname: Piccinonna
authors.affiliation: Consorzio C.A.R.S.O., Strada Provinciale Casamassima Km 3, 70010 Valenzano (Bari), Italy. Electronic address: rosaragone@yahoo.it.
authors.forename: Rosa
authors.initials: R
authors.lastname: Ragone
authors.affiliation: S-IN Soluzioni Informatiche, Via Ferrari 14, 36100 Vicenza, Italy. Electronic address: matteo.stocchero@s-in.it.
authors.forename: Matteo
authors.initials: M
authors.lastname: Stocchero
authors.affiliation: Dipartimento di Scienze e Tecnologie Biologiche ed Ambientali, Università del Salento, Prov.le Lecce-Monteroni, 73100 Lecce, Italy. Electronic address: laura.delcoco@unisalento.it.
authors.forename: Laura
authors.initials: L
authors.lastname: Del Coco
authors.affiliation: Dipartimento di Scienze e Tecnologie Biologiche ed Ambientali, Università del Salento, Prov.le Lecce-Monteroni, 73100 Lecce, Italy. Electronic address: sandra.depascali@unisalento.it.
authors.forename: Sandra Angelica
authors.initials: SA
authors.lastname: De Pascali
authors.affiliation: Consorzio C.A.R.S.O., Strada Provinciale Casamassima Km 3, 70010 Valenzano (Bari), Italy. Electronic address: paolo.schena@uniba.it.
authors.forename: Francesco Paolo
authors.initials: FP
authors.lastname: Schena
authors.affiliation: Consorzio C.A.R.S.O., Strada Provinciale Casamassima Km 3, 70010 Valenzano (Bari), Italy; Dipartimento di Scienze e Tecnologie Biologiche ed Ambientali, Università del Salento, Prov.le Lecce-Monteroni, 73100 Lecce, Italy. Electronic address: fp.fanizzi@unisalento.it.
authors.forename: Francesco Paolo
authors.initials: FP
authors.lastname: Fanizzi
mesh_terms: D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D015999:Multivariate Analysis; D000069463:Olive Oil / Q000737:chemistry*; D010938:Plant Oils / Q000737:chemistry*
chemical_list: D000069463:Olive Oil; D010938:Plant Oils
keywords: Cultivar classification; Data pre-processing; Inter-laboratory comparison; Multivariate statistical analysis; NMR-based metabolomics; Olive oil