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.

中文翻译：

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定位食品：通过LC-QqQ-MS / MS测定可可产品中的可可壳含量（Theobroma cacao L.）

开发了一种靶向代谢组学LC-ESI-QqQ-MS / MS应用程序，该应用程序基于15种非极性关键代谢物确定可可壳，并根据公认的准则进行了验证，并用于预测各种可可产品中的可可壳含量。对于可可壳预测，开发了基于不同可可壳校准系列的不同PLSR模型，并比较了它们的适用性和预测质量。通过分析来自不同来源和收获年的已知壳含量的样品，可以确定预测模型。预测的壳含量可以以约1％可可壳的偏差进行验证。提出的方法证明了代谢组学谱分析法在可可壳测定中的适用性，并讨论了其在常规分析中的适用性。