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Open AccessArticle

Food Targeting: Determination of the Cocoa Shell Content (Theobroma cacao L.) in Cocoa Products by LC-QqQ-MS/MS

Hamburg School of Food Science—Institute of Food Chemistry, University of Hamburg, Grindelallee 117, 20146 Hamburg, Germany
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Metabolites 2020, 10(3), 91; https://doi.org/10.3390/metabo10030091
Received: 7 February 2020 / Revised: 1 March 2020 / Accepted: 2 March 2020 / Published: 5 March 2020
(This article belongs to the Special Issue Phenolic Compounds and Metabolome)
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. View Full-Text
Keywords: metabolomics; metabolic profiling; LC-QqQ-MS/MS; validation; cocao; Theobroma cacao L.; cocoa shell; chemometrics metabolomics; metabolic profiling; LC-QqQ-MS/MS; validation; cocao; Theobroma cacao L.; cocoa shell; chemometrics
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MDPI and ACS Style

Cain, N.; Marji, C.; von Wuthenau, K.; Segelke, T.; Fischer, M. Food Targeting: Determination of the Cocoa Shell Content (Theobroma cacao L.) in Cocoa Products by LC-QqQ-MS/MS. Metabolites 2020, 10, 91. https://doi.org/10.3390/metabo10030091

AMA Style

Cain N, Marji C, von Wuthenau K, Segelke T, Fischer M. Food Targeting: Determination of the Cocoa Shell Content (Theobroma cacao L.) in Cocoa Products by LC-QqQ-MS/MS. Metabolites. 2020; 10(3):91. https://doi.org/10.3390/metabo10030091

Chicago/Turabian Style

Cain, Nicolas; Marji, Christian; von Wuthenau, Kristian; Segelke, Torben; Fischer, Markus. 2020. "Food Targeting: Determination of the Cocoa Shell Content (Theobroma cacao L.) in Cocoa Products by LC-QqQ-MS/MS" Metabolites 10, no. 3: 91. https://doi.org/10.3390/metabo10030091

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