目的 基于UHPLC-QTOF-MS分析，获取单味中药的化学成分“数字身份证”信息，并基于中药“数字身份证”探索中药复方的数字化鉴定方法。方法 首先利用UHPLC-QTOF-MS技术对不同批次的当归、人参、甘草等中药进行质谱分析；然后经Progenesis QI软件量化后，分别提取不同批次同一药材的共有离子；进而在每味中药共有离子的基础上交叉去重，筛选得到每味中药相较于其他中药的特异性离子群，并统一根据离子强度输出前N个离子信息来动态调控、锁定每味中药的“数字身份证”；最后以每味中药的“数字身份证”为基准，进行中药复方的数字化鉴定，反馈得到匹配可信度（matching credibility，MC）和锐降率（sharp drop rate，SDR），并根据MC和锐降率判断中药复方的单味中药组成。结果 以MC≥50%和锐降率≥2为判定标准， 基于单味中药的“数字身份证”，能够高效快速地鉴定当归散、四君子汤、厚朴三物汤等中药复方中的单味中药。结论 基于单味中药“数字身份证”的数字化复方鉴定方法是高效可行的，能够高效快速地鉴定复方组成。该研究亦为中药数字化体系建设提供了新的思路和参考。

Objective Through UHPLC-QTOF-MS analysis, the “digital indentity card” information of chemical constituents in individual traditional Chinese medicine (TCM) was acquired, and a digital identification methodology for TCM prescriptions was investigated based on their respective “digital indentity card”. Methods Firstly, UHPLC-QTOF-MS technique was utilized to analyze the mass spectrometry of different batches of Chinese medicine such as Danggui (Angelicae Sinensis Radix), Renshen (Ginseng RadixetRhizoma) and Gancao (Glycyrrhizae Radix et Rhizoma). Then, the shared ions of different batches of the same TCM were extracted separately after data conversion by Progenesis QI software. On the basis of the shared ions of TCM, the specific ions of each Chinese medicine were screened to obtain the specific ions of each Chinese medicine compared with other Chinese medicines, and the top N ions were uniformly output according to the ionic strength to dynamically control and lock the “digital identity card” of each Chinese medicine. Finally, the “digital identity card” of each Chinese medicine was used as a benchmark for digital identification of Chinese medicine prescriptions, and feedback matching credibility (MC) and sharp drop rate (SDR) were used to determine the composition of individual medicines in Chinese medicine prescriptions. Results With the criteria of MC ≥ 50 % and SDR ≥ 2, based on the “digital identity card” of single TCM, it can efficiently and rapidly realize the single medicine in the Chinese medicine compound formulas such as Dangguisan (当归散), Sijunzi Decoction (四君子汤), Houpu Sanwu Decoction (厚朴三物汤) and so on. Conclusion The digital identification method based on the “digital identity card” of a single TCM is efficient and feasible, which can efficiently and rapidly identify the composition of TCM formulas at the individual level, and is conducive to the identification and analysis of TCM prescriptions. In addition, this study provides new ideas and references for the construction of the digitization system of TCM.

R283.6

国家重点研发计划“中医药现代化”重点专项（2023YFC3504105）;中药材及饮片质量控制重点实验室项目（2022GSMPA-KL03）;中国食品药品检定研究院学科带头人培养基金（2023X10）