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J Agric Food Chem

Title:		Comprehensive Chemical Fingerprinting of High-Quality Cocoa at Early Stages of Processing: Effectiveness of Combined Untargeted and Targeted Approaches for Classification and Discrimination
Author(s):		Magagna F; Guglielmetti A; Liberto E; Reichenbach SE; Allegrucci E; Gobino G; Bicchi C; Cordero C;
Address:		"Dipartimento di Scienza e Tecnologia del Farmaco, Universita di Torino , I-10125 Turin, Italy. Department of Computer Science and Engineering, University of Nebraska-Lincoln , Lincoln, Nebraska 68588-0115, United States. Guido Gobino Srl , 10153 Turin, Italy"
Journal Title:		J Agric Food Chem
Year:		2017
Volume:		20170718
Issue:		30
Page Number:		6329 - 6341
DOI:		10.1021/acs.jafc.7b02167
ISSN/ISBN:		1520-5118 (Electronic) 0021-8561 (Linking)
Abstract:		"This study investigates chemical information of volatile fractions of high-quality cocoa (Theobroma cacao L. Malvaceae) from different origins (Mexico, Ecuador, Venezuela, Columbia, Java, Trinidad, and Sao Tome) produced for fine chocolate. This study explores the evolution of the entire pattern of volatiles in relation to cocoa processing (raw, roasted, steamed, and ground beans). Advanced chemical fingerprinting (e.g., combined untargeted and targeted fingerprinting) with comprehensive two-dimensional gas chromatography coupled with mass spectrometry allows advanced pattern recognition for classification, discrimination, and sensory-quality characterization. The entire data set is analyzed for 595 reliable two-dimensional peak regions, including 130 known analytes and 13 potent odorants. Multivariate analysis with unsupervised exploration (principal component analysis) and simple supervised discrimination methods (Fisher ratios and linear regression trees) reveal informative patterns of similarities and differences and identify characteristic compounds related to sample origin and manufacturing step"
Keywords:		Cacao/*chemistry/classification Cooking Discriminant Analysis Food Handling Gas Chromatography-Mass Spectrometry/*methods Quality Control Seeds/*chemistry/classification South America Volatile Organic Compounds/*chemistry Theobroma cacao L.classification;
Notes:		"MedlineMagagna, Federico Guglielmetti, Alessandro Liberto, Erica Reichenbach, Stephen E Allegrucci, Elena Gobino, Guido Bicchi, Carlo Cordero, Chiara eng Evaluation Study 2017/07/07 J Agric Food Chem. 2017 Aug 2; 65(30):6329-6341. doi: 10.1021/acs.jafc.7b02167. Epub 2017 Jul 18"