主成分分析和二阶导数用于混合物含量的傅里叶变换中红外光谱测定
Application of Principal Component Analysis and Second Derivative to Determination of Compounds in Mixture by FT-MIR
摘 要
采用傅里叶变换中红外光谱法测定苯甲酸和邻苯二甲酸氢钾混合物试样,再利用二阶导数重构图谱。分别以吸收光谱和二阶导数光谱为校正集样本,采用主成分分析法对光谱数据进行优选压缩,建立了定量分析模型。结果表明:所建立的方法用于苯甲酸和邻苯二甲酸氢钾混合物的成分含量测定,所得预测值与实际值相符。
主成分分析
二阶导数
苯甲酸
邻苯二甲酸氢钾
FT-MIR
Principal component analysis
Second derivative
Benzoic acid
Potassium hydrogen phthalate
Abstract
Samples of mixture of benzoic acid and potassium hydrogen phthalate were determined by Fourier transformation midinfrared spectroscopy (FT-MIR), and the IR spectra obtained were transformed into its second derivative spectra. Using the above 2 spectra as correction set samples, the spectral data were optimized and condensed by the method of principal component analysis to establish the model for quantitative analysis. The proposed method was used in the determination of mixture of benzoic acid and potassium hydrogen phthalate, giving predictive values in consistency with the substantial values.
中图分类号 O657.33
所属栏目 工作简报
基金项目 湖南省科技计划项目(2013wk3017)资助
收稿日期 2012/9/18
修改稿日期
网络出版日期
作者单位点击查看
联系人作者李本祥(lbx74@sohu.com)
备注李本祥(1974-),男,湖南津市人,讲师,主要从事分析与材料合成研究。
引用该论文: LI Ben-xiang,DONG Xin-rong. Application of Principal Component Analysis and Second Derivative to Determination of Compounds in Mixture by FT-MIR[J]. Physical Testing and Chemical Analysis part B:Chemical Analysis, 2013, 49(11): 1301～1304
李本祥,董新荣. 主成分分析和二阶导数用于混合物含量的傅里叶变换中红外光谱测定[J]. 理化检验－化学分册, 2013, 49(11): 1301～1304
被引情况:
【1】吕小宝,连茹,戴维,王莹,张玉荣, "主成分分析用于实时直接分析飞行时间质谱法判定中性笔字迹的形成时间",理化检验－化学分册 51, 577-580(2015)
共有人对该论文发表了看法，其中：
人认为该论文很差
人认为该论文较差
人认为该论文一般
人认为该论文较好
人认为该论文很好
参考文献
【1】KAPPLERA B, TUCHBREITERA A, FALLERB D, et al. Real-time monitoring of ethene/1-hexene copolymerizations: determination of catalyst activity, copolymer composition and copolymerization parameters［J］. Polymer, 2003,44:6179-6186.
【2】DU Yi-shing, HU Chang-chi, KAO Chen-shan, et al. Applications of reaction calorimetry in reaction kinetics and thermal hazard evaluation［J］. Thermochimica Acta, 1996,285:67-79.
【3】NOMEN R, SEMPERE J, AVILLES K. Detection and characterisation of water alcohol hydrates by on-line FTIR using multivariate data analysis［J］. Chemical Engineering Science, 2001,56:6577-6588.
【4】JAAP V D, WEERD S, KAZARIAN G. Combined approach of FTIR imaging and conventional dissolution tests applied to drug release［J］. Journal of Controlled Release, 2004,98:295-305.
【5】YOKOYAMAN Y, ISHIGURO R, MAEDA H, et al. Quantitative analysis of protein adsorption on a planar surface by Fourier transform infrared spectroscopy：lysozyme adsorbed on hydrophobic silicon-containing polymer［J］. Journal of Colloid and Interface Science, 2003,68:23-32.
【6】陈闽军,程翼宇,刘雪松.用局部拟合主成分回归计算光度分析法测定黄连生物碱［J］.化学学报, 2003,61(10):1623-1627.
【7】RICHARDS S, ROPIC M, BLACKMOND D, et al. Quantitative determination of the catalysed asymmetric transfer hydrogenation of 1-methyl-6,7-dimethoxy-3,4-dihydroisoquinoline using in situ FTIR and multivariate curve resolution［J］. Anal Chim Acta, 2004,519:1-9.
【8】BROWN C, LYNCH P, OBREMSKI R, et al. Matrix representations and criteria for selecting analytical wavelengths for multicompontent spectroscopic analysis［J］. Anal Chem, 1982,54:1472-1479.
【9】陈洁梅,潘涛,陈星旦.二阶导数光谱预处理在用FTIR/ATR方法定量测定葡萄糖-6-磷酸和果糖-6-磷酸中的应用［J］.光学精密工程, 2006,14(1):1-7.
【10】GORRY P A. General least-squares smoothing and differentiation by the convolution (Savitzky-Golay) method［J］. Anal Chem, 1990,62:570-573.
【11】SAVITZKY A, GDLAY M J E. Smoothing and differentiation of data by simplified least squares procedures［J］. Anal Chem, 1964,36:1627-1639.
【12】齐小明,张录达,杜晓林,等.PLS-BP法近红外光谱定量分析研究［J］.光谱学与光谱分析, 2003,23(5):870-872.
【2】DU Yi-shing, HU Chang-chi, KAO Chen-shan, et al. Applications of reaction calorimetry in reaction kinetics and thermal hazard evaluation［J］. Thermochimica Acta, 1996,285:67-79.
【3】NOMEN R, SEMPERE J, AVILLES K. Detection and characterisation of water alcohol hydrates by on-line FTIR using multivariate data analysis［J］. Chemical Engineering Science, 2001,56:6577-6588.
【4】JAAP V D, WEERD S, KAZARIAN G. Combined approach of FTIR imaging and conventional dissolution tests applied to drug release［J］. Journal of Controlled Release, 2004,98:295-305.
【5】YOKOYAMAN Y, ISHIGURO R, MAEDA H, et al. Quantitative analysis of protein adsorption on a planar surface by Fourier transform infrared spectroscopy：lysozyme adsorbed on hydrophobic silicon-containing polymer［J］. Journal of Colloid and Interface Science, 2003,68:23-32.
【6】陈闽军,程翼宇,刘雪松.用局部拟合主成分回归计算光度分析法测定黄连生物碱［J］.化学学报, 2003,61(10):1623-1627.
【7】RICHARDS S, ROPIC M, BLACKMOND D, et al. Quantitative determination of the catalysed asymmetric transfer hydrogenation of 1-methyl-6,7-dimethoxy-3,4-dihydroisoquinoline using in situ FTIR and multivariate curve resolution［J］. Anal Chim Acta, 2004,519:1-9.
【8】BROWN C, LYNCH P, OBREMSKI R, et al. Matrix representations and criteria for selecting analytical wavelengths for multicompontent spectroscopic analysis［J］. Anal Chem, 1982,54:1472-1479.
【9】陈洁梅,潘涛,陈星旦.二阶导数光谱预处理在用FTIR/ATR方法定量测定葡萄糖-6-磷酸和果糖-6-磷酸中的应用［J］.光学精密工程, 2006,14(1):1-7.
【10】GORRY P A. General least-squares smoothing and differentiation by the convolution (Savitzky-Golay) method［J］. Anal Chem, 1990,62:570-573.
【11】SAVITZKY A, GDLAY M J E. Smoothing and differentiation of data by simplified least squares procedures［J］. Anal Chem, 1964,36:1627-1639.
【12】齐小明,张录达,杜晓林,等.PLS-BP法近红外光谱定量分析研究［J］.光谱学与光谱分析, 2003,23(5):870-872.
相关信息
