Development of Chemometric Models Based on a LC-qToF-MS Approach to Verify the Geographic Origin of Virgin Olive Oil
Ina Willenberg, Alessandra Parma, Anja Bonte, Bertrand Matthäus
Abstract
In the presented study a non-targeted approach using high-performance liquid chromatography coupled to electrospray ionization quadrupole time-of-flight mass spectrometry (HPLC-ESI-qToF-MS) combined with chemometric techniques was used to build a statistical model to verify the geographic origin of virgin olive oils. The sample preparation by means of liquid/liquid extraction of polar compounds was optimized regarding the number of multiple extractions, application of ultrasonic treatment and temperature during concentration of the analytes. The presented workflow for data processing aimed to identify the most predictive features and was applied to a set of 95 olive oils from Spain, Italy, Portugal and Greece. Different strategies for data reduction and multivariate analysis were compared. Stepwise variable selection showed for both applied multivariate models-linear discriminant analysis (LDA) and logit regression (LR)-to be the most suitable variable selection strategy. The 10-fold cross validation of the LDA showed a classification rate of 83.1% for the test set. For the LR models the prediction accuracy of the test set was even higher with values of 90.4% (Portugal), 86.2% (Italy), 93.8% (Greece) and 88.3% (Spain). Moreover, the reduction of features allows an easier following up strategy for identification of the unknowns and defining marker substances.