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Class‐modeling approach to PTR‐TOFMS data: a peppers case study
Author(s) -
Taiti Cosimo,
Costa Corrado,
Menesatti Paolo,
Comparini Diego,
Bazihizidia,
Azzarello Elisa,
Masi Elisa,
Mancuso Stefano
Publication year - 2015
Publication title -
journal of the science of food and agriculture
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.782
H-Index - 142
eISSN - 1097-0010
pISSN - 0022-5142
DOI - 10.1002/jsfa.6761
Subject(s) - hexanal , chemistry , mass spectrometry , multivariate statistics , dimethyl sulfide , chromatography , sulfur , mathematics , organic chemistry , statistics
Abstract BACKGROUND Proton transfer reaction–mass spectrometry ( PTR‐MS ), in its recently developed implementation based on time‐of‐flight mass spectrometry ( PTR‐TOFMS ), was used to rapidly determine the volatile compounds present in fruits of Capsicum spp. RESULTS We analyzed the volatile organic compounds emission profile of freshly cut chili peppers belonging to three species and 33 different cultivars. PTR‐TOFMS data, analyzed with appropriate and advanced multivariate class‐modeling approaches, perfectly discriminated among the three species (100% correct classification in validation set). VIP (variable importance in projection) scores were used to select the 15 most important volatile compounds in discriminating the species. The best candidates for Capsicum spp. were compounds with measured m / z of 63.027, 101.096 and 107.050, which were, respectively, tentatively identified as dimethyl sulfide, hexanal and benzaldehyde. CONCLUSIONS Based on the promising results, the possibility of introducing multivariate class‐modeling techniques, different from the classification approaches, in the field of volatile compounds analyses is discussed. © 2014 Society of Chemical Industry