Cocoa quality: Chemical relationship of cocoa beans and liquors in origin identitation.

In this study, HS-SPME-GC-MS was applied in combination with machine learning tools to the identitation of a set of cocoa samples of different origins. Untargeted fingerprinting and profiling approaches were tested for their informative, discriminative and classification ability provided by the volatilome of the raw beans and liquors inbound at the factory in search of robust tools exploitable for long-time studies. The ability to distinguish the country of origin on both beans and liquors is not so obvious due to processing steps accompanying the transformation of the beans, but this capacity is of particular interest to the chocolate industry as both beans and liquors can enter indifferently into the processing of chocolate. Both fingerprinting (untargeted) and profiling (targeted) strategies enable to decipher of the information contained in the complex dataset and the cross-validation of the results, affording to discriminate between the origins with effective classification models.

Cocoa smoky off-flavour: A MS-based analytical decision maker for routine controls.

Cocoa smoky off-flavour is generated from an inappropriate artificial drying applied on beans to speeding up the post-harvest process and it can affect the quality of the chocolate. The sensory tests are time-consuming, and at present, a fast analytical method to detect this defect in raw materials is not yet available. This study applies a HS-SPME-MS-enose in combination with chemometrics to obtain diagnostic mass-spectral patterns to detect smoked samples and/or as analytical decision maker. SIMCA models provide the best classification results, compared to PLS-DA, with sensitivities exceeding 90% and a high class specificity range of 89-100% depending on the matrix investigated (beans or liquors). Resulting diagnostic ions were related to phenolic derivatives. The discrimination ability of the method has been confirmed by a quantitative analysis through HS-SPME-GC-MS. HS-SPME-MS-enose turned out to be a fast, cost-effective and objective approach for high throughput analytical screening to discard defective cocoa samples.