| 偏最小二乘法在傅里叶变换红外光谱中的应用及进展 |
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| 引用本文： | 张琳,张黎明,李燕,刘丙萍,王晓斐,王俊德.偏最小二乘法在傅里叶变换红外光谱中的应用及进展[J].光谱学与光谱分析,2005,25(10):1610-1613. |
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| 作者姓名： | 张琳 张黎明 李燕 刘丙萍 王晓斐 王俊德 |
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| 作者单位： | 南京理工大学现代光谱研究室，江苏 南京 210014 |
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| 基金项目： | 国家自然科学基金（20175008）,教育部博士后科学基金和南京理工大学青年学者基金（Njust 200303）资助 |
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| 摘 要： | 偏最小二乘法(PLS)是一种应用非常广泛的化学计量方法，它综合了多元线性回归法(MLR)和主成分回归法(PCR)的优势，具有预测能力强和模型相对简单等优点。PLS使傅里叶变换红外光谱的应用范围不断扩大，同时算法也得到了改进和完善。文章介绍了偏最小二乘法在傅里叶变换红外光谱中的应用，对改进算法，如移动窗口PLS(MWPLS)、稳健PLS(RPLS)、加权PLS(WPLS)和非线性PLS等进行了介绍。同时，对应用PLS时数据的预处理、变量的选择、噪声的处理和非线性模型的建立进行了综述。
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| 关 键 词： | 偏最小二乘法 傅里叶变换红外光谱 算法改进 |
| 文章编号： | 1000-0593（2005）10-1610-04 |
| 收稿时间： | 2004-06-06 |
| 修稿时间： | 2004-09-06 |
Application and Improvement of Partial-Least-Squares in Fourier Transform Infrared Spectroscopy |
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| ZHANG Lin,ZHANG Li-ming,LI Yan,LIU Bing-ping,WANG Xiao-fei,WANG Jun-de.Application and Improvement of Partial-Least-Squares in Fourier Transform Infrared Spectroscopy[J].Spectroscopy and Spectral Analysis,2005,25(10):1610-1613. |
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| Authors: | ZHANG Lin ZHANG Li-ming LI Yan LIU Bing-ping WANG Xiao-fei WANG Jun-de |
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| Institution: | Laboratory of Advanced Spectroscopy, Nanjing University of Science and Technology, Nanjing 210014, China |
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| Abstract: | Partial least squares(PLS) algorithm is an effective chemometric tool.It takes the advantages of multipal linear regression(MLR) and principal component regression(PCR),which makes Fourier transform infrared spectrometry(FTIR) more powerful and useful.Accompanied with increasing use of FTIR,the algorithm is modified and corrected under different circumstances.The applications of PLS to FTIR were mentioned.Improved algorithms were presented,such as moving windows PLS(MWPLS),robust PLS(RPLS),weighted PLS(WPLS),and non-linear PLS.Data pre-processing,selection of variable,noise elimination and non-linear model of PLS were introduced. |
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| Keywords: | PLS FTIR Improved algorithms |
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