Comprehensive Chemical Fingerprinting of High-Quality Cocoa at Early Stages of Processing: Effectiveness of Combined Untargeted and Targeted Approaches for Classification and Discrimination

Federico Magagna, Alessandro Guglielmetti, Erica Liberto, Stephen E. Reichenbach, Elena Allegrucci, Guido Gobino, Carlo Bicchi, Chiara Cordero

Research output: Contribution to journalArticle

18 Citations (Scopus)

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 Tomè) 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.

Original languageEnglish (US)
Pages (from-to)6329-6341
Number of pages13
JournalJournal of Agricultural and Food Chemistry
Volume65
Issue number30
DOIs
StatePublished - Aug 2 2017

Fingerprint

Macrotyloma geocarpum
Malvaceae
Cocoa
Trinidad and Tobago
Ecuador
processing stages
Venezuela
Theobroma cacao
Cacao
chocolate
Mexico
Principal Component Analysis
odor compounds
Gas Chromatography
multivariate analysis
Linear Models
Mass Spectrometry
manufacturing
principal component analysis
Multivariate Analysis

Keywords

  • Theobroma cacao L.
  • classification and discrimination models
  • combined untargeted and targeted fingerprinting
  • comprehensive two-dimensional gas chromatography-mass spectrometry
  • key-aroma compounds

ASJC Scopus subject areas

  • Chemistry(all)
  • Agricultural and Biological Sciences(all)

Cite this

Comprehensive Chemical Fingerprinting of High-Quality Cocoa at Early Stages of Processing : Effectiveness of Combined Untargeted and Targeted Approaches for Classification and Discrimination. / Magagna, Federico; Guglielmetti, Alessandro; Liberto, Erica; Reichenbach, Stephen E.; Allegrucci, Elena; Gobino, Guido; Bicchi, Carlo; Cordero, Chiara.

In: Journal of Agricultural and Food Chemistry, Vol. 65, No. 30, 02.08.2017, p. 6329-6341.

Research output: Contribution to journalArticle

Magagna, Federico ; Guglielmetti, Alessandro ; Liberto, Erica ; Reichenbach, Stephen E. ; Allegrucci, Elena ; Gobino, Guido ; Bicchi, Carlo ; Cordero, Chiara. / Comprehensive Chemical Fingerprinting of High-Quality Cocoa at Early Stages of Processing : Effectiveness of Combined Untargeted and Targeted Approaches for Classification and Discrimination. In: Journal of Agricultural and Food Chemistry. 2017 ; Vol. 65, No. 30. pp. 6329-6341.
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