Deciphering the metabolites of multiple components in herbal medicine has far-reaching significance for revealing pharmacodynamic ingredients. However, most chemical components of herbal medicine are secondary metabolites with low content whose in vivo metabolites are close to trace amounts, making it difficult to achieve comprehensive detection and identification. In this paper, an efficient strategy was proposed: herb-derived metabolites were predicted according to the structural characteristics and metabolic reactions of chemical constituents in Corydalis Rhizoma and chemical structure screening tables for metabolites were conducted. The fragmentation patterns were summarized from representative standards combining with specific cleavage behaviors to deduce structures of metabolites. Ion abundance plays an important role in compound identification, and high ion abundance can improve identification accuracy. The types of metabolites in different biological samples were very similar, but their ion abundance might be different. Therefore, for trace metabolites in biological samples, we used the following two methods to process: metabolites of high dose herbal extract were analyzed to characterize those of clinical dose herbal extracts in the same biological samples; cross-mapping of different biological samples was applied to identify trace metabolites based on the fact that a metabolite has different ion abundance in different biological samples. Compared with not using this strategy, 44 more metabolites of clinical dose herbal extract were detected. This study improved the depth, breadth, and accuracy of current methods for herb-derived metabolites characterization.

中文翻译：

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延胡索作为草药源微量代谢物探索的模型：涉及多剂量和样品的交叉作图策略

破译草药中多种成分的代谢产物对于揭示药效成分具有深远的意义。但中药化学成分大多为次生代谢物，含量较低，体内代谢物接近微量，难以实现全面检测和鉴定。本文提出了一种有效的策略：根据延胡索化学成分的结构特征和代谢反应预测药源代谢物，并建立代谢物化学结构筛选表。从代表性标准中总结了碎片模式，并结合特定的裂解行为来推断代谢物的结构。离子丰度在化合物鉴定中起着重要作用，高离子丰度可以提高鉴定准确性。不同生物样品中的代谢物类型非常相似，但其离子丰度可能不同。因此，对于生物样品中的痕量代谢物，我们采用以下两种方法进行处理：分析高剂量草药提取物的代谢物，以表征相同生物样品中临床剂量草药提取物的代谢物；基于代谢物在不同生物样品中具有不同离子丰度的事实，应用不同生物样品的交叉作图来鉴定痕量代谢物。与不使用该策略相比，临床剂量草药提取物中检测到的代谢物多了 44 种。这项研究提高了当前草药衍生代谢物表征方法的深度、广度和准确性。