中药色谱指纹图谱超信息特征数字化评价系统

Digitized evaluation system for super-information characteristics of chromatographic fingerprintsin in traditional Chinese medicine

目的介绍"中药色谱指纹图谱超信息特征数字化评价系统3.0"的组成框架和核心内容。方法该软件能给出①指纹峰特征技术参数;②色谱指纹图谱潜信息特征判据参数即以色谱指纹图谱指数F和色谱指纹图谱信息量指数I及色谱指纹图分离量指数RF等综合性指标为核心挖掘色谱指纹图谱的潜信息特征;③色谱指纹图谱定性相似度和定量相似度判据参数;④色谱指纹图谱相对统一化特征判据参数,能计算以上4类参数用于中药信息质量控制研究。结果给出①指纹峰特征技术参数15个;②色谱指纹图谱潜信息特征判据参数42个;③色谱指纹图谱定性相似度和定量相似度判据参数32个,其中定性相似度15个,定量相似度17个,使用时仅需32个参数的1到4个即可;④色谱指纹图谱相对统一化特征判据参数25个,用以上4类参数可构建详实的中药数字化指纹图谱,能清晰准确地反映和控制中药质量。结论"中药色谱指纹图谱超信息特征数字化评价系统3.0"是进行中药数字化指纹图谱研究的重要有效工具,其114个指标基本构成了数字中药质控的核心,是中药现代信息质量控制的一种最佳技术和合理选择。

Objective To introduce both the construction frame and the core techniques of the software ＂Digitized Evaluation System for Super-information Characteristics of the Traditional Chinese Medicine （TCM） Chromatographic Fingerprints 3.0＂. Methods The software published： （1）the characteristic technique parameters of fingerprint peaks; （2） the digitized criterion parameters of potential characteristic information of chromatographic fingerprints, in which the potential information of chromatographic fingerprints was mined by digital core parameters such as the chromatographic fingerprint index, and the chromatographic fingerprint information index , and the chromatographic fingerprint resolution index; （3） the qualitative similarity and quantitative similarity criterion parameters; and （4）the unified criterion parameters of the relative characteristics of chromatographic fingerprints, etc, which can calculate the 4 parameters to serve as the criteria for the information quanlity control for TCM. Results We published （1）15 of the characteristic technique parameters of fingerprint peaks; （2）42 of the digitized criterion parameters of potential characteristic infornation of chromatographic fingerprints; （3） 32 of the qualitative similarity and quantitative similarity criterion parameters, 1 to 4 of which may lead to a definite result; and （4）25 of the unified criterion parameters of the relative characteristics of chromatographic fingerprints to serve as the bases that constructed the digitized fingerprints, which clearly and thoroughly reflected and controlled the quanlity of TCM. Conclusion The software ＂Digitized Evaluation System for Super-information Characteristics of the Traditional Chinese Medicine Chromatographic Fingerprints 3.0＂ is an important and effective tool to determine the digitized fingerprint of TCM. Its 114 parameters construct the important core techniques of TCM digitized fingerprints, and it is the best technique and the most proper quanlity control method for modern TCM.