化学计量学-光谱法在药物分析中的应用进展

化学计量学是数学和统计学、化学及计算机科学三者相互交源而形成的一门边缘接口科学。近年来,随着计算机科学的发展,化学计量学越来越受到人们的重视,尤其是对于复杂药物体系可不经分离通过设计或选择最优量测程序和试验方法,以及解析化学量测数据得到分析。它与紫外光谱、近红外光谱和红外光谱等光谱法相结合所构建的化学计量学-光谱法分析技术,广泛应用于化学合成药和中药的质量分析、安全性监测及评价等领域。本文综述了近几年基于偏最小二乘、经典最小二乘、主成分回归、多元线性回归、支持向量机算法、因子分析、卡尔曼滤波、小波转换、径向基人工神经网络、误差反向传播算法、遗传算法等化学计量学方法分别与不同的光谱法相结合在药物分析方面的应用研究情况。

: Chemometrics is an interdisciplinary science involving mathematics and statistics,chemistry and computer science.In recent years,chemometrics have gained more attention along with the development of computer science.It can be used for analysis of complex drug systems by designing or selecting the optimal analytical procedure and methods,and analyzing the measured data without separation.Chemometrics-spectrometry analytical techniques which combine chemometrics with ultraviolet spectrophotometry,near-infrared spectroscopy,infrared spectroscopy,and other spectrometric methods are widely used in many fields concerning chemical synthetic drugs and Traditional Chinese Medicines,such as quality analysis,safety monitoring,valuation and so on.This paper reviews the recent application of different spectroscopic methods combining with chemometric methods of partial least squares,classical least squares,principal component regression,multiple linear regression,least square support vector machine,factor analysis,kalamn filter,wavelet transform,radial basis function artificial neuralnetwork,error back propagation algorithm,genetic algorithm and so on in pharmaceutical analysis.