化学计量学在中药组效关系研究中的应用进展

Application of chemometrics in composition-activity relationship research of traditional Chinese medicine

化学计量学是一门新兴的化学分支学科,被广泛应用于分析化学的各个领域。它运用数学、统计学、计算机科学以及其他相关学科的理论和方法,优化化学量测过程,通过解析化学测量数据,最大限度地获取有关物质系统的化学信息及其他信息。近年来,中药研究受到了人们的广泛关注。在中药研究中,如何阐释多样的化学组分与其药效之间的关系一直是一个重点难题,严重制约了中药现代化发展。化学计量学将多变量的分析方法引入化学研究,为中药组效关系研究提供了有效的研究工具。该文就近年来化学计量学方法在中药组效关系研究中的应用及进展展开综述,详细介绍了回归分析、相关分析、主成分分析等多元统计分析方法以及BP神经网络、径向基网络、支持向量机等人工神经网络的应用,包括基本原理、研究内容以及优缺点,最后,简要分析了其存在的问题并对其未来的发展进行展望。

Chemometrics is a new branch of chemistry which is widely applied to various fields of analytical chemistry. Chemometrics can use theories and methods of mathematics,statistics,computer science and other related disciplines to optimize the chemical measurement process and maximize access to acquire chemical information and other information on material systems by analyzing chemical measurement data. In recent years,traditional Chinese medicine has attracted widespread attention. In the research of traditional Chinese medicine,it has been a key problem that how to interpret the relationship between various chemical components and its efficacy,which seriously restricts the modernization of Chinese medicine. As chemometrics brings the multivariate analysis methods into the chemical research,it has been applied as an effective research tool in the composition-activity relationship research of Chinese medicine. This article reviews the applications of chemometrics methods in the composition-activity relationship research in recent years.The applications of multivariate statistical analysis methods（ such as regression analysis,correlation analysis,principal component analysis,etc.） and artificial neural network（ such as back propagation artificial neural network,radical basis function neural network,support vector machine,etc.） are summarized,including the brief fundamental principles,the research contents and the advantages and disadvantages. Finally,the existing main problems and prospects of its future researches are proposed.