组分间的多重共线性对近红外光谱定量模型的影响研究  

Study on the Impact of Multicollinearity Among Components on Near-Infrared Spectroscopy Quantitative Models

作　　者：田璐[1] 许东情 苏文鼎 张孟莎 李艳坤[1,3] TIAN Lu;XU Dongqing;SU Wending;ZHANG Mengsha;LI Yankun(North China Electric Power University,Department of Environmental Science and Engineering,Baoding 071003,China;Zhejiang University,Polytechnic Institute,Hangzhou 310000,China;MOE Key Laboratory of Resources and Environmental Systems Optimization,Beijing 102206,China)

机构地区：[1]华北电力大学,环境科学与工程系,保定071003 [2]浙江大学,工程师学院,杭州310000 [3]资源与环境系统优化教育部重点实验室,北京102206

出　　处：《计量科学与技术》2024年第7期10-16,共7页Metrology Science and Technology

基　　金：国创计划资助(X2023-109);中央高校基本科研业务费(2017MS135)。

摘　　要：在近红外光谱结合化学计量学方法进行定量分析中,变量之间存在的多重共线性是影响光谱模型效果的一个关键问题。探究了组分含量间的多重共线性对化学计量学定量模型的影响。设计维生素B6(低浓度)和维生素B1(高浓度)含量之间分别呈强相关性和弱相关性的两个体系,以维生素B6为目标待测组分,利用体系的近红外光谱信息结合偏最小二乘法建立组分含量的预测模型。结果表明,当体系中存在与目标组分具有强相关性的其它较高浓度共存组分时,模型可以借助该共存组分信息实现对较低浓度的目标组分更为准确地预测,从而提高了模型对目标组分定量分析的精确度。通过应用于检测含维生素B6和B1组分的市售口服液,进一步验证了组分含量之间存在强相关的多重共线性能够提高近红外光谱模型的定量预测能力。该研究结论具有很强的理论和实际应用价值,可以将其应用到复杂混合物体系组分的同时定量分析中。In quantitative analysis using near-infrared spectroscopy combined with chemometric methods,multicollinearity among variables is a key issue affecting the performance of spectral models.This study investigates the impact of multicollinearity between component concentrations on chemometric quantitative models.Two systems were designed with strong and weak correlations between the concentrations of vitamin B6(low concentration)and vitamin B1(high concentration),respectively.Using vitamin B6 as the target component,prediction models for component concentrations were established using near-infrared spectral information combined with partial least squares regression.The results show that when there are coexisting components with high concentrations strongly correlated to the target component in the system,the model can utilize information from these coexisting components to achieve more accurate predictions of the lower-concentration target component,thereby improving the precision of quantitative analysis for the target component.The application of this approach to the detection of commercially available oral solutions containing vitamins B6 and B1 further verified that strong multicollinearity between component concentrations can enhance the quantitative predictive ability of near-infrared spectral models.The conclusions of this study have significant theoretical and practical application value and can be applied to the simultaneous quantitative analysis of components in complex mixture systems.

关 键 词：计量学 化学计量学 多重共线性 近红外光谱 偏最小二乘法 维生素B 

分 类 号：TB99[一般工业技术—计量学]