温控近红外光谱与化学计量学方法研究
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- 英文论文题名：Chemometric Studies for Temperature Dependent Near Infrared Spectroscopy
- 论文作者：邵学广 ; 蔡文生 ; 崔晓宇 ; 刘秀玮
- 英文论文作者：Xueguang Shao ; Wensheng Cai ; Xiaoyu Cui ; Xiuwei Liu ; Research Center for Analytical Sciences ; College of Chemistry ; Nankai University
- 年：2016
- 作者机构：南开大学化学学院分析科学研究中心;
- 论文关键词：温控近红外光谱 ; 化学计量学 ; QSTR模型 ; 定量分析 ; 结构分析
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学
- 语种：中文
- 分类号：O657.33;TB99
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十五分会 ; 化学信息学与化学计量学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：144k
- 原文格式：D
- 会议级别：全国
摘要
近红外光谱不仅可以反映分子本身的特征信息,而且含有氢键等分子内或分子间的相互作用信息。由于这些相互作用容易受到温度等外界条件的影响,不同温度下的近红外光谱可以反映分子及相互作用的变化。然而,近红外光谱谱峰较宽,重叠严重,化学计量学方法是不可或缺的研究手段。本实验室以简单混合物体系和生物分子体系为研究对象,基于近红外光谱的温度效应,发展了温控近红外光谱技术。考察了近红外光谱与温度之间的定量关系(QSTR),并在此基础上对溶液的组成预测建立了一种新的方法~([1,2])。为了进一步提取温度信息,利用多级同时成分分析(MSCA)方法分别建立了QSTR和定量分析模型~([3])。采用交替三线性分解(ATLD)算法研究了直链烷烃中碳氢基团光谱的特征随温度和碳链长度的变化~([4])。为了进行结构分析,使用连续小波变换计算高分辨光谱研究了热变性过程中人血清蛋白的结构随温度的变化。
Near infrared(NIR) spectra reflect both the structure of molecules and the inter- or intra-molecular interactions,e.g.,hydrogen bonding,which can be easily influenced by temperature.Therefore,temperature dependent NIR spectroscopy may provide new ways for quantitative and structural analyses.In our works,a quantitative spectra-temperature relationship(QSTR) model between NIR spectra and temperature was established by using partial least squares(PLS) regression.Based on the QSTR model,a method to determine the compositions was established.Multilevel simultaneous component analysis(MSCA) was used for predicting both temperature and concentration.Alternating trilinear decomposition(ATLD) algorithm was adopted for structural analysis of alkyl organic system.Furthermore,continuous wavelet transform(CWT) was employed to enhance the resolution of NIR spectra for extracting the spectral information for analyzing the structural changes with temperature.
Near infrared(NIR) spectra reflect both the structure of molecules and the inter- or intra-molecular interactions,e.g.,hydrogen bonding,which can be easily influenced by temperature.Therefore,temperature dependent NIR spectroscopy may provide new ways for quantitative and structural analyses.In our works,a quantitative spectra-temperature relationship(QSTR) model between NIR spectra and temperature was established by using partial least squares(PLS) regression.Based on the QSTR model,a method to determine the compositions was established.Multilevel simultaneous component analysis(MSCA) was used for predicting both temperature and concentration.Alternating trilinear decomposition(ATLD) algorithm was adopted for structural analysis of alkyl organic system.Furthermore,continuous wavelet transform(CWT) was employed to enhance the resolution of NIR spectra for extracting the spectral information for analyzing the structural changes with temperature.
引文
[1]Shao,X.G.;Kang,J.;Cai,W.S.Talanta.2010,82(3):1017.
[2]Kang,J.;Shao,X.G.;Cai,W.S.Talanta.2011,85(3):420.
[3]Shan,R.F.;Zhao,Y.;Fan,M.L.;Liu,X.W.;Cai,W.S.;Shao,X.G.Talanta,2015,131(131):170.
[4]祁丽华,蔡文生,邵学广.化学学报,2016,74:172.
[2]Kang,J.;Shao,X.G.;Cai,W.S.Talanta.2011,85(3):420.
[3]Shan,R.F.;Zhao,Y.;Fan,M.L.;Liu,X.W.;Cai,W.S.;Shao,X.G.Talanta,2015,131(131):170.
[4]祁丽华,蔡文生,邵学广.化学学报,2016,74:172.