Abstract
A targeted metabolomics LC-ESI-QqQ-MS/MS application for the determination of cocoa shell based on 15 non-polar key metabolites was developed, validated according to recognized guidelines, and used to predict the cocoa shell content in various cocoa products. For the cocoa shell prediction, different PLSR models based on different cocoa shell calibration series were developed and their suitability and prediction quality were compared. By analysing samples from different origins and harvest years with known shell content, the prediction model could be confirmed. The predicted shell content could be verified with a deviation of about 1% cocoa shell. The presented method demonstrates the suitability of the targeted application of metabolomic profiling for the determination of cocoa shell and its applicability in routine analysis is discussed.
Highlights
The term cocoa is used for cocoa nibs obtained from the seeds of the cocoa treeTheobroma cacao L. as well as for the processed products
The method is officially recognized by the International Office of Cocoa, Chocolate and Sugar Confectionery [25], and it was shown that this method is very selective, the tryptamide content is subject to biological variance, which depends on the provenance of the cocoa samples [26]
The best results were achieved with a mixture of 30% Methyl tert-butyl ether (MTBE) and 70% isopropanol
Summary
The term cocoa is used for cocoa nibs (cotyledons) obtained from the seeds of the cocoa tree. The processing of cocoa involves several steps starting with the harvesting of the ripe cocoa fruits. The dried cocoa beans are increasingly processed directly in growing countries into semi-finished products such as cocoa mass, cocoa powder and cocoa butter. To process the dried cocoa beans into semi-finished products, they are separated from impurities and roasted at temperatures of 130–150 ◦ C for 15–45 min [6]. The roasting process is followed by the separation of the cocoa shell. The roasted cocoa nibs, which in a controlled process contain only a technologically unavoidable proportion of shell, are used for the production of various cocoa products such as chocolates. The separated shell, which can be considered a by-product of cocoa processing, is used as animal feed or starting material for the extraction of theobromine [10]
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