Coupling proton transfer reaction-mass spectrometry with linear discriminant analysis: a case study.

Abstract

Proton transfer reaction-mass spectrometry (PTR-MS) measurements on single intact strawberry fruits were combined with an appropriate data analysis based on compression of spectrometric data followed by class modeling. In a first experiment 8 of 9 different strawberry varieties measured on the third to fourth day after harvest could be successfully distinguished by linear discriminant analysis (LDA) on PTR-MS spectra compressed by discriminant partial least squares (dPLS). In a second experiment two varieties were investigated as to whether different growing conditions (open field, tunnel), location, and/or harvesting time can affect the proposed classification method. Internal cross-validation gives 27 successes of 28 tests for the 9 varieties experiment and 100% for the 2 clones experiment (30 samples). For one clone, present in both experiments, the models developed for one experiment were successfully tested with the homogeneous independent data of the other with success rates of 100% (3 of 3) and 93% (14 of 15), respectively. This is an indication that the proposed combination of PTR-MS with discriminant analysis and class modeling provides a new and valuable tool for product classification in agroindustrial applications.