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J Sci Food Agric

Title:		Class-modeling approach to PTR-TOFMS data: a peppers case study
Author(s):		Taiti C; Costa C; Menesatti P; Comparini D; Bazihizina N; Azzarello E; Masi E; Mancuso S;
Address:		"Universita degli Studi di Firenze, Dipartimento di Scienze delle Produzioni Agroalimentari e dell'Ambiente, 50019, Sesto Fiorentino (FI), Italy"
Journal Title:		J Sci Food Agric
Year:		2015
Volume:		20140710
Issue:		8
Page Number:		1757 - 1763
DOI:		10.1002/jsfa.6761
ISSN/ISBN:		1097-0010 (Electronic) 0022-5142 (Linking)
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"
Keywords:		Capsicum/*chemistry/*classification Discriminant Analysis Fruit/chemistry Least-Squares Analysis Mass Spectrometry/*methods Species Specificity Volatile Organic Compounds/*analysis Pls-da VIP scores chili pepper (Capsicum spp.) class modeling proton trans;
Notes:		"MedlineTaiti, Cosimo Costa, Corrado Menesatti, Paolo Comparini, Diego Bazihizina, Nadia Azzarello, Elisa Masi, Elisa Mancuso, Stefano eng Research Support, Non-U.S. Gov't England 2014/05/30 J Sci Food Agric. 2015 Jun; 95(8):1757-63. doi: 10.1002/jsfa.6761. Epub 2014 Jul 10"