Near-infrared determination of polyphenols using linear and nonlinear regression algorithms
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- 英文论文题名：Near-infrared determination of polyphenols using linear and nonlinear regression algorithms
- 论文作者：Yue Huang ; Guorong Du ; Yanjun Ma ; Jun Zhou
- 英文论文作者：Yue Huang ; Guorong Du ; Yanjun Ma ; Jun Zhou ; China Agricultural University ; Beijing station ; Department of Research and Development ; Shanghai Tobacco Group
- 年：2016
- 作者机构：China Agricultural University;Beijing station, Department of Research and Development, Shanghai Tobacco Group;
- 英文论文关键词：Polyphenols ; Near-infrared spectroscopy ; Partial least square regression ; Nonlinear regression modeling
- 会议召开时间：2016-12-01
- 会议录名称：中国烟草学会2016年度优秀论文汇编——烟草工业主题
- 语种：英文
- 分类号：TS411;O657.3
- 学会代码：ZGYG
- 学会名称：中国烟草学会
- 页数：20
- 文件大小：964k
- 原文格式：D
摘要
In the present study, the possibility of using fourier transform- near infrared spectroscopy(FT-NIR) to measure the concentration of polyphenols in Yunnan tobacco was investigated.Selected samples representing a wide range of varieties and regions were analyzed by high performance liquid chromatography(HPLC) for the concentrations of polyphenols in tobacco.Results showed that positive correlations existed between NIR spectra and concentration of objective compound upon the established linear and nonlinear regression models. The optimal model was obtained by comparing different modeling processes. It was demonstrated that the PLS regression covering the range of 5450-4250 cm~(-1) could lead to a good linear relationship between spectra and polyphenols with the R~2 of 0.9170. Optimal model generated the RMSEP of 0.254, RSEP of 0.0554, and RPD of 3.47, revealing that the linear model was able to predict the content of polyphenols in tobacco. Support vector regression(SVR) preprocessed by SNV obtained the predictable results with the R~2 of 0.8461, RMSEP of 0.374, and RPD of 2.36, which was inferior to PLS modeling.
In the present study, the possibility of using fourier transform- near infrared spectroscopy(FT-NIR) to measure the concentration of polyphenols in Yunnan tobacco was investigated.Selected samples representing a wide range of varieties and regions were analyzed by high performance liquid chromatography(HPLC) for the concentrations of polyphenols in tobacco.Results showed that positive correlations existed between NIR spectra and concentration of objective compound upon the established linear and nonlinear regression models. The optimal model was obtained by comparing different modeling processes. It was demonstrated that the PLS regression covering the range of 5450-4250 cm~(-1) could lead to a good linear relationship between spectra and polyphenols with the R~2 of 0.9170. Optimal model generated the RMSEP of 0.254, RSEP of 0.0554, and RPD of 3.47, revealing that the linear model was able to predict the content of polyphenols in tobacco. Support vector regression(SVR) preprocessed by SNV obtained the predictable results with the R~2 of 0.8461, RMSEP of 0.374, and RPD of 2.36, which was inferior to PLS modeling.
In the present study, the possibility of using fourier transform- near infrared spectroscopy(FT-NIR) to measure the concentration of polyphenols in Yunnan tobacco was investigated.Selected samples representing a wide range of varieties and regions were analyzed by high performance liquid chromatography(HPLC) for the concentrations of polyphenols in tobacco.Results showed that positive correlations existed between NIR spectra and concentration of objective compound upon the established linear and nonlinear regression models. The optimal model was obtained by comparing different modeling processes. It was demonstrated that the PLS regression covering the range of 5450-4250 cm~(-1) could lead to a good linear relationship between spectra and polyphenols with the R~2 of 0.9170. Optimal model generated the RMSEP of 0.254, RSEP of 0.0554, and RPD of 3.47, revealing that the linear model was able to predict the content of polyphenols in tobacco. Support vector regression(SVR) preprocessed by SNV obtained the predictable results with the R~2 of 0.8461, RMSEP of 0.374, and RPD of 2.36, which was inferior to PLS modeling.
引文
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[10]J.Luypaert,M.H.Zhang,&D.L.Massart,Feasibility study for the using near infrared spectroscopy in the qualitative and quantitative of green tea(Camellia sinensis L.).Anal.Chim.Acta.487(2003)303-312.
[11]Q.S.Chen,J.Zhao,S.Chaitep,&Z.Guo,Simultaneous analysis of main catechins contents in green tea(Camellia sinensis(L.))by FT-NIR spectroscopy.Food.Chem.113(2008)1272-1277.
[12]Q.S.Chen,J.W.Zhao,H.D.Zhang,&X.Y.Wang,Feasibility study on qualitative and quantitative analysis in tea by near infrared spectroscopy with multivariate calibration.Anal.Chim.Acta.572(2006)77-84.
[13]Q.S.Chen,J.W.Zhao,X.Y.Huang,H.D.Zhang,&M.H.Liu,Simultaneous determination of total polyphenols and caffeine contents of green tea by near-infrared reflectance spectroscopy.Microchem.J.83(2006)42-47.
[14]Y.F.Luo,Z.F.Guo,Z.Y.Zhu,C.P.Wang,H.Y.Jiang,&B.Y.Han,Studies on ANN models of determination of tea polyphenol and amylose in tea by near-infrared spectroscopy.Spectroscopy.Spectral.Anal.25(2005)1230-1233.
[15]Y.G.Sun,M.Lin,J.Lv,&L.H.Xu,Determination of the contents of free amino acids,caffeine and tea polyphenols in green tea by fourier transform near-infrared spectroscopy.Chin.J.Spectr.Lab.21(2004)940-943.
[16]Y.P.Wu,P.Chen,&Y.J.Li,Rapid Determination of polyphenols in tobacco by near infrared reflectance spectroscopy.Chin.J.Spectr.Lab.25(2008)465-467.
[17]G.Y.Wu,&B.H.Wang,Tobac.Chem.ISBN:9787109082014,1997,42.
[18]G.Xiang,L.Yang,&X.Zhang,Investigation of the Chromatographic Fingerprint of Polyphenols Constituents in Tobacco by Ultra Performance Liquid Chromatography and Cluster Analysis.Chin.J.Spectr.Lab.26(2009)621-629.
[19]M.B.Roman,Z,S.Ravilya,&I.L.Ekaterina,Comparison of linear and nonlinear calibration models based on near infrared(NIR)spectroscopy data for gasoline properties prediction.Chemomet.Intel.Lab.Syst.88(2007)183-188.
[20]M.Andersson,A comparison of nine PLS1 algorithms.Journal of Chemometrics.J.Chemomet.23(2009)518-529.
[21]J.B.Reeves,B.A.Francis,&S.K.Hamilton,Specular reflection and diffuse reflectance spectroscopy of soil.App.Spectr.59(2005)39-46.
[2]M.H.Gordon,Dietary antioxidants in disease prevention.Nat.Prod.Rep.13(1996)265-273.
[3]D.Jitaru,D.Ungureanu,M.Ciocoiu,M.Badescu,V.I.Popa,&N Anghel,Natural polyphenols as endocrino metabolics modulators in experimental diabet.“Societatii de Medici si Naturalisti”Iasi,109(2005)33-37.
[4]D.L.Luthria,&M.A.Pastor-Corrales,Phenolic acids content of fifteen dry edible bean(Phaseolus vulgaris L.)varieties.J.Food Comp.Anal.19(2006)205-211.
[5]K.A.Ross,T.Beta,&S.D.Arntfield,A comparative study on the phenolic acids identified and quantified in dry beans using HPLC as affected by different extraction and hydrolysis methods.Food.Chem.113(2009)336-344.
[6]M.H.Zhang,J.Luypaert,Q.S.Xu,&D.L.Massart,Determination of total antioxidant capacity in green tea by near-infrared spectroscopy and multivariate calibration.Talanta.62(2004)25-35.
[7]ISO 14502-2,2005.
[8]M.N.Hall,A.Robertson,&C.G.Scotter,Near-infrared reflectance prediction of quality,theaflavin content and moisture content of black tea.Food.Chem.27(1988)61-75.
[9]H.Schulz,U.H.Engelhardt,A.Wengent,H.H.Drews,&S.Lapczynski,Application of NIRS to the simultaneous prediction alkaloids and phenolic substance in green tea leaves.J.Agri.Food.Chem.475(1999)5064-5067.
[10]J.Luypaert,M.H.Zhang,&D.L.Massart,Feasibility study for the using near infrared spectroscopy in the qualitative and quantitative of green tea(Camellia sinensis L.).Anal.Chim.Acta.487(2003)303-312.
[11]Q.S.Chen,J.Zhao,S.Chaitep,&Z.Guo,Simultaneous analysis of main catechins contents in green tea(Camellia sinensis(L.))by FT-NIR spectroscopy.Food.Chem.113(2008)1272-1277.
[12]Q.S.Chen,J.W.Zhao,H.D.Zhang,&X.Y.Wang,Feasibility study on qualitative and quantitative analysis in tea by near infrared spectroscopy with multivariate calibration.Anal.Chim.Acta.572(2006)77-84.
[13]Q.S.Chen,J.W.Zhao,X.Y.Huang,H.D.Zhang,&M.H.Liu,Simultaneous determination of total polyphenols and caffeine contents of green tea by near-infrared reflectance spectroscopy.Microchem.J.83(2006)42-47.
[14]Y.F.Luo,Z.F.Guo,Z.Y.Zhu,C.P.Wang,H.Y.Jiang,&B.Y.Han,Studies on ANN models of determination of tea polyphenol and amylose in tea by near-infrared spectroscopy.Spectroscopy.Spectral.Anal.25(2005)1230-1233.
[15]Y.G.Sun,M.Lin,J.Lv,&L.H.Xu,Determination of the contents of free amino acids,caffeine and tea polyphenols in green tea by fourier transform near-infrared spectroscopy.Chin.J.Spectr.Lab.21(2004)940-943.
[16]Y.P.Wu,P.Chen,&Y.J.Li,Rapid Determination of polyphenols in tobacco by near infrared reflectance spectroscopy.Chin.J.Spectr.Lab.25(2008)465-467.
[17]G.Y.Wu,&B.H.Wang,Tobac.Chem.ISBN:9787109082014,1997,42.
[18]G.Xiang,L.Yang,&X.Zhang,Investigation of the Chromatographic Fingerprint of Polyphenols Constituents in Tobacco by Ultra Performance Liquid Chromatography and Cluster Analysis.Chin.J.Spectr.Lab.26(2009)621-629.
[19]M.B.Roman,Z,S.Ravilya,&I.L.Ekaterina,Comparison of linear and nonlinear calibration models based on near infrared(NIR)spectroscopy data for gasoline properties prediction.Chemomet.Intel.Lab.Syst.88(2007)183-188.
[20]M.Andersson,A comparison of nine PLS1 algorithms.Journal of Chemometrics.J.Chemomet.23(2009)518-529.
[21]J.B.Reeves,B.A.Francis,&S.K.Hamilton,Specular reflection and diffuse reflectance spectroscopy of soil.App.Spectr.59(2005)39-46.