Baseline correction combined partial least squares algorithm and its application in on-line Fourier transform infrared quantitative analysis

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	Baseline correction combined partial least squares algorithm and its application in on-line Fourier transform infrared quantitative analysis
	Peng, Jiangtao; Peng, Silong; Xie, Qiong; et al.; Jiangtao Peng
发表期刊	ANALYTICA CHIMICA ACTA
	2011-04-01
卷号	690 期号:690 页码:162–168
文章类型	Article
摘要	In order to eliminate the lower order polynomial interferences, a new quantitative calibration algorithm “Baseline Correction Combined Partial Least Squares (BCC-PLS)”, which combines baseline correction and conventional PLS, is proposed. By embedding baseline correction constraints into PLS weights selection, the proposed calibration algorithm overcomes the uncertainty in baseline correction and can meet the requirement of on-line attenuated total reflectance Fourier transform infrared (ATR-FTIR) quantitative analysis. The effectiveness of the algorithm is evaluated by the analysis of glucose and marzipan ATRFTIR spectra. BCC-PLS algorithm shows improved prediction performance over PLS. The root mean square error of cross-validation (RMSECV) on marzipan spectra for the prediction of the moisture is found to be 0.53%, w/w (range 7–19%). The sugar content is predicted with a RMSECV of 2.04%, w/w (range 33–68%).
关键词	Attenuated Total Reflectance Fourier transform Infrared baseline Correction partial Least Squares weight Selection
WOS标题词	Science & Technology ; Physical Sciences
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Analytical
WOS记录号	WOS:000289453600003
引用统计	被引频次：19[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.ia.ac.cn/handle/173211/2897
专题	智能制造技术与系统研究中心_多维数据分析（彭思龙）-技术团队
通讯作者	Jiangtao Peng
推荐引用方式 GB/T 7714	Peng, Jiangtao,Peng, Silong,Xie, Qiong,et al. Baseline correction combined partial least squares algorithm and its application in on-line Fourier transform infrared quantitative analysis[J]. ANALYTICA CHIMICA ACTA,2011,690(690):162–168.
APA	Peng, Jiangtao,Peng, Silong,Xie, Qiong,et al.,&Jiangtao Peng.(2011).Baseline correction combined partial least squares algorithm and its application in on-line Fourier transform infrared quantitative analysis.ANALYTICA CHIMICA ACTA,690(690),162–168.
MLA	Peng, Jiangtao,et al."Baseline correction combined partial least squares algorithm and its application in on-line Fourier transform infrared quantitative analysis".ANALYTICA CHIMICA ACTA 690.690(2011):162–168.