Automatic and non-targeted analysis of the volatile profile of natural and alkalized cocoa powders using SBSE-GC-MS and chemometrics

Maribel Alexandra Quelal-Vásconez*, Riccardo Macchioni, Greta Livi, Édgar Pérez-Esteve, María Jesús Lerma-García, Pau Talens, José Manuel Barat, Mikael Agerlin Petersen, Rasmus Bro

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

4 Citations (Scopus)
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Abstract

A total of 56 key volatile compounds present in natural and alkalized cocoa powders have been rapidly evaluated using a non-target approach using stir bar sorptive extraction gas chromatography mass spectrometry (SBSE-GC–MS) coupled to Parallel Factor Analysis 2 (PARAFAC2) automated in PARADISe. Principal component analysis (PCA) explained 80% of the variability of the concentration, in four PCs, which revealed specific groups of volatile characteristics. Partial least squares discriminant analysis (PLS-DA) helped to identify volatile compounds that were correlated to the different degrees of alkalization. Dynamics between compounds such as the acetophenone increasing and toluene and furfural decreasing in medium and strongly alkalized cocoas allowed its differentiation from natural cocoa samples. Thus, the proposed comprehensive analysis is a useful tool for understanding volatiles, e.g., for the quality control of cocoa powders with significant time and costs savings.

Original languageEnglish
Article number133074
JournalFood Chemistry
Volume389
Number of pages7
ISSN0308-8146
DOIs
Publication statusPublished - 2022

Bibliographical note

Publisher Copyright:
© 2022 Elsevier Ltd

Keywords

  • Alkalized cocoa powder
  • Chemometrics
  • PARAFAC2
  • PLS-DA
  • SBSE-GC–MS
  • Volatile compounds

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