MS-FINDER Assisted in Understanding the Profile of Flavonoids in Temporal Dimension during the Fermentation of Pu-erh Tea

Flavonoid
represents a significant class of secondary metabolites
in Pu-erh tea with benefits to human health. For a rapid and complete
discovery of such compounds, we established a data mining workflow
that integrates software MS-DIAL, MS-FINDER, and molecular networking
analysis. As a result, 181 flavonoids were tentatively annotated including
22 first found in Pu-erh tea, and two of them were potentially new
molecules. The dynamic alteration of these flavonoids during Pu-erh
fermentation was further investigated. They all showed a trend of
first increasing and then decreasing. Moreover, statistical analysis
showed that the first to third pile turnings of the fermentation process
had a greater impact on the changes of flavonoids. Partial metabolic
pathways were proposed. This study provides a quick and automatic
strategy for flavonoid profiling. The temporal dimension of flavonoids
during fermentation may serve as a theoretical basis for Pu-erh tea
manufacturing technology and study on substance foundation.

黄酮类化合物（Flavonoid）是普洱茶中一类对人体健康具有有益作用的次级代谢产物。为实现此类化合物的快速、全面发掘，我们构建了一套整合MS-DIAL、MS-FINDER软件与分子网络分析的数据挖掘工作流。最终共初步注释得到181种黄酮类化合物，其中22种为首次在普洱茶中被发现，另有2种为潜在新型分子。我们进一步探究了这些黄酮类化合物在普洱茶发酵过程中的动态变化规律：其含量均呈现先升高后降低的趋势。此外，统计分析表明，发酵过程中的前三次翻堆对黄酮类化合物的变化影响更为显著。本研究还提出了部分相关代谢通路。本研究为黄酮类化合物的谱学分析提供了一种快速自动化的策略，而发酵过程中黄酮类化合物的时序变化维度，可为普洱茶制造工艺优化与物质基础研究提供重要的理论依据。