Online real-time mass spectrometry-driven dynamic monitoring and optimal endpoint prediction schema development for...

The decoction process of compound formulae is a critical procedure in traditional herbal medicine for reducing toxicity and preserving efficacy. However, due to the high complexity of herb ingredients and chemical constituents in the formulae, precise real-time monitoring of the dynamic changes in the decoction system and accurately predicting its optimal endpoint remain significant challenges that current technologies struggle to address.

To develop an online real-time mass spectrometry (ORT-MS)-driven strategy for real-time monitoring complex components during the decoction of compound formulae, and to establish a validated schema for predicting the optimal decoction endpoint, using Zhenwu Decoction as a case study.

A novel ORT-MS monitoring device was established successfully, enabling continuous long-term (> 240 min) MS monitoring of various compounds in Zhenwu Decoction. By quantitatively tracking the decoction profiles of key toxic (e.g., hypaconitine) and bioactive (e.g., benzoylhypaconitine) compounds, a method for evaluating overall toxicity/bioactivity of the decoction was built. Furthermore, a comprehensive schema for determining the optimal decoction endpoint was proposed, integrating five-dimension: safety, bioactivity, time, energy consumption, and financial cost (SBTEF). The results demonstrated, under the experimental conditions and dosage adopted in this study, that the optimal decoction endpoint for Zhenwu Decoction is about 150 min when all factors are considered.

This study proposes a universal MS-driven real-time analysis strategy and endpoint prediction schema for herbal medicine decoction process, providing a novel scientific tool for decoction quality evaluation (especially toxicity attenuation/efficacy preservation) to promote herbal medicine quality and rational clinical use.