Lipidomic profiling of bioactive lipids during spontaneous fermentations of fine-flavor cocoa

The impact of cocoa lipid content on chocolate quality has been extensively described. Nevertheless, few studies have elucidated the cocoa lipid composition and their bioactive properties, focusing only on specific lipids. In the present study the lipidome of fine-flavor cocoa fermentation was analyzed using LC-MS-QTOF and a Machine Learning model to assess potential bioactivity was developed. Our results revealed that the cocoa lipidome, comprised mainly of fatty acyls and glycerophospholipids, remains stable during fine-flavor cocoa fermentations. Also, several Machine Learning algorithms were trained to explore potential biological activity among the identified lipids. We found that K-Nearest Neighbors had the best performance. This model was used to classify the identified lipids as bioactive or non-bioactive, nominating 28 molecules as potential bioactive lipids. None of these compounds have been previously reported as bioactive. Our work is the first untargeted lipidomic study and systematic effort to investigate potential bioactivity in fine-flavor cocoa lipids.

Automated summary

This study analyzed the lipidome of fine-flavor cocoa fermentation using LC-MS-QTOF and developed a Machine Learning model to assess potential bioactivity. The results showed that the cocoa lipidome, mainly consisting of fatty acyls and glycerophospholipids, remained stable during fermentation. The K-Nearest Neighbors algorithm exhibited the best performance and classified 28 identified lipids as potential bioactive compounds. None of these compounds have been previously reported as bioactive.