基于导数光谱融合建模的红外光谱定量分析方法

引用本文: 李志刚, 彭思龙, 杨妮, 王巧云, 吕江涛, 呼晓飞. 基于导数光谱融合建模的红外光谱定量分析方法[J]. 分析化学, 2016, 44(3): 437-443. doi: 10.11895/j.issn.0253-3820.150765 shu

Citation: LI Zhi-Gang, PENG Si-Long, YANG Ni, WANG Qiao-Yun, LV Jiang-Tao, HU Xiao-Fei. Quantitative Analysis Method of Infrared Spectra Based on Derivative Spectra Fusion Modeling[J]. Chinese Journal of Analytical Chemistry, 2016, 44(3): 437-443. doi: 10.11895/j.issn.0253-3820.150765 shu

基于导数光谱融合建模的红外光谱定量分析方法

李志刚 ^{1,
,} ,
彭思龙 ^2, ,
杨妮 ^3, ,
王巧云 ^1, ,
吕江涛 ^1, ,
呼晓飞 ^1,

1.
¹ 东北大学信息科学与工程学院, 沈阳 110819;
2.
² 中国科学院自动化研究所, 北京 100190;
3.
³ 上海市计量测试技术研究院, 上海 201203

通讯作者: 李志刚

基金项目:
本文系国家自然科学基金(No.11404054) (No.11404054)

河北省自然科学基金项目(No.F2016501138,F2014501127)资助 (No.F2016501138,F2014501127)

摘要: 设计了基于奇摄动技术的导数光谱估计器并提出基于不同阶次导数光谱空间的融合建模定量分析方法。方法充分利用导数光谱信息空间、区间最小二乘法和融合建模的优点,挖掘光谱深层次信息进行融合建模。分别利用麦汁浓度范围4.23~18.76°P(柏拉图度)的啤酒红外光谱公共数据集和配制的浓度为0.04%~5% 范围的葡萄糖溶液实测光谱数据集进行定量分析方法的对比实验。实验结果表明,融合建模定量分析方法能获得最小的预测均方根误差(RMSEP),其值分别为0.121和0.087,能够准确地进行定量分析。与其它建模方法相比较,基于导数光谱的融合建模方法所建立的预测模型具有明显优越的性能。

关键词:

English

Quantitative Analysis Method of Infrared Spectra Based on Derivative Spectra Fusion Modeling

1.
¹ College of Information Science and Engineering, Northeastern University, Shenyang 110819, China;
2.
² Institute of Automation, Chinese Academy of Sciences, Beijing 100190, China;
3.
³ Shanghai Institute of Measurement and Testing Technology, Shanghai 201203, China

Corresponding author: 李志刚

Received Date: 28 September 2015
Fund Project:
本文系国家自然科学基金(No.11404054)

河北省自然科学基金项目(No.F2016501138,F2014501127)资助

Abstract: A derivative spectral estimator (DSE) based on singular perturbation technique was designed and a quantitative analysis method based on derivative spectra information space, termed derivative spectra fusion interval partial least squares (DSF-iPLS) modeling was proposed. DSF-iPLS mainly focused on obtaining final fusion model by making full use of derivative spectra information. The glucose spectra dataset with concentrate ranging from 0.04% to 5% and the beer spectra dataset with the original extract concentration ranging from 4.23 to18.76°P (Plato) were used to evaluate the effectiveness of the proposed quantitative analysis method. The experiment results indicated that DSF-iPLS model for two infrared spectra datasets provided the minimum root mean square error of prediction (RMSEP) and the values were 0.121 and 0.087, respectively. Compared with other single model, DSF-iPLS model based derivative spectra could provide more excellent predictive performance.

Key words:

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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

基于导数光谱融合建模的红外光谱定量分析方法

通讯作者: 李志刚

English

Quantitative Analysis Method of Infrared Spectra Based on Derivative Spectra Fusion Modeling

Corresponding author: 李志刚

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

基于导数光谱融合建模的红外光谱定量分析方法

通讯作者: 李志刚

English

Quantitative Analysis Method of Infrared Spectra Based on Derivative Spectra Fusion Modeling

Corresponding author: 李志刚

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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