化学多维校正的若干新进展  

Aspects of Recent Developmemts of Chemical Multiway Calibration Methodologies

作　　者：吴海龙[1] 俞汝勤[2] 

机构地区：[1]湖南大学化学化工学院化学生物传感与计量学国家重点实验室,长沙410082 [2]中国科学院

出　　处：《化学通报》2011年第9期771-782,共12页Chemistry

基　　金：国家自然科学基金项目(29735150;29975007;20475014;20775025);国家科技部973预研课题(2007CB216404);国家教育部创新团队项目资助

摘　　要：化学多维校正方法,作为化学计量学的重要组成部分,已在分析化学领域引起越来越广泛的重视。其中二维校正(常规多元校正)包括主成分回归(PCR)和偏最小二乘(PLS)等方法与近红外光谱等技术联用,在现场实时无损分析、在线快速监控等方面已发挥重要作用,获得较高认同;而三维校正(二阶校正)方法因其具有突出优势正在获得越来越快的发展,其优点包括:(1)基于数学分离的定量分析策略用于复杂体系时十分灵巧且"绿色";(2)分析策略具有"二阶优势",即使有未知背景及干扰共存也可对感兴趣多组分进行直接快速定量分析。这可使运用现代分析仪器有可能免除复杂繁琐的预处理步骤,直接实现快速定量分析。近十多年来,一些基于交替(加权)最小二乘原理的化学多维校正方法已经建立和获得应用。本文结合笔者实验室相关研究工作,侧重评述化学多维校正方法尤其是三维校正方法的理论和应用等方面的新进展,涉及基础理论、算法、方法学以及它们在食品、环境、生物、医学等领域的复杂体系中的快速定量分析应用等进展情况。Multiway calibration methodologies are gaining more and more attention in the field of analytical chemistry.Multivariate calibration（two-way calibration,first-order calibration） methods including PCR and PLS methods have been widely applied,for instance,in on-site real-time analysis and on-line monitoring and control coupled with near-infrared spectroscopy.Three-way calibration（second-order calibration） methods have many advantages：（1）it is a smart and green quantitative analysis strategy based on ＂mathematical separation＂ for complex chemical systems when combined with advanced instruments capable of generating multidimensional arrays,such as EEMs,HPLC-DAD and LC-MS;（2） it enables one to quantify the component（s） of analytical interest even in the presence of unknown interferences not included in the calibration samples,which has been known as ＂second-order advantage＂.It makes the final goal of analytical chemistry achievable even without the aid of complicated separation procedures.Some multiway calibration algorithms based on the alternating（weighted） least-squares principle have been introduced in the past decades.These methods especially three-way calibration can be used to resolve different problems of qualitative and quantitative analysis in complex chemical systems.They have been applied to simultaneous or direct determinations of multiple components of analytical interest in many fields such as food,environmental,biomedical,pharmaceutical sciences.The main points on successful applications of these chemometric methods combined with analytical instruments have been also summarized.

关 键 词：化学计量学 多维校正 二阶校正 复杂体系 定量分析 

分 类 号：O651[理学—分析化学]