Optimization of headspace high-capacity tool coupled to two-dimensional gas chromatography–mass spectrometry for mapping the volatile organic compounds of raw pistachios. A proof-of-concept on the classification ability by geographic origin
High Capacity Tools; GCxGC-MS; VOCs; Design of Experiment; Raw pistachios; Geographic origin; Classification
Abstract :
[en] An optimized procedure for extracting and analyzing raw pistachio volatiles was developed through headspace sampling with high-capacity tools and subsequent analysis using comprehensive two-dimensional gas chromatography coupled with mass spectrometry. The examination of 18 pistachio samples belonging to different geographic areas led to the identification of a set of 99 volatile organic compounds (VOCs). Molecules were putatively identified using linear retention index, mass spectra similarity, and two-dimensional plot location. The impact of preprocessing and processing techniques on the aligned data matrix from a set of samples of different geographical origins, after removing contaminants, was evaluated. The combination of scaling with log-transformation, normalization with z-score, and data reduction with random forest machine learning algorithm generated a panel of 16 discriminatory VOC molecules. As a proof of concept, raw pistachios' VOC profile was employed for the first time to tentatively classify them based on their geographical origin.
Purcaro, Giorgia ; Université de Liège - ULiège > TERRA Research Centre > Chemistry for Sustainable Food and Environmental Systems (CSFES)
Beccaria, Marco ; Université de Liège - ULiège > Molecular Systems (MolSys)
Language :
English
Title :
Optimization of headspace high-capacity tool coupled to two-dimensional gas chromatography–mass spectrometry for mapping the volatile organic compounds of raw pistachios. A proof-of-concept on the classification ability by geographic origin
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