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

• Published in: Food chemistry 2022-09, Vol.389, p.133074-133074, Article 133074
• Main Authors: Quelal-Vásconez, Maribel Alexandra, Macchioni, Riccardo, Livi, Greta, Pérez-Esteve, Édgar, Lerma-García, María Jesús, Talens, Pau, Barat, José Manuel, Petersen, Mikael Agerlin, Bro, Rasmus
• Format: Article
• Language: English
• Subjects: Alkalized cocoa powder; Chemometrics; PARAFAC2; PLS-DA; SBSE-GC–MS; Volatile compounds
• ISSN: 0308-8146; 1873-7072
• DOI: 10.1016/j.foodchem.2022.133074

•Patterns of the volatile profile associated with cocoa powders were identified.•SBSE-GC–MS and PARADISe software was a low time-consuming tool for GCMS analysis.•The untargeted analysis allowed identify functional compounds in cocoa powder.•Dynamics of volatile compounds allowed to identify Natural from alkalized cocoas.•Samples were classified according to their alkalization level. 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.