Determination of total antioxidant capacity in green tea by near-infrared spectroscopy and multivariate calibration

被引:95
作者
Zhang, MH [1 ]
Luypaert, J [1 ]
Pierna, JAF [1 ]
Xu, QS [1 ]
Massart, DL [1 ]
机构
[1] Free Univ Brussels, Pharmaceut Inst, B-1090 Brussels, Belgium
关键词
multivatiate calibration; robust; leverage point; residual; total antioxidant capacity; NIR; PCR; outlier detection; green tea;
D O I
10.1016/S0039-9140(03)00397-7
中图分类号
O65 [分析化学];
学科分类号
070302 ; 081704 ;
摘要
A principal component regression (PCR) model is built for prediction of total antioxidant capacity in green tea using near-infrared (NIR) spectroscopy. The modelling procedures are systematically studied with the focus on outlier detection. Different outlier detection methods are used and compared. The root mean square error of prediction (RMSEP) of the final model is comparable to the precision of the reference method. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码:25 / 35
页数:11
相关论文
共 25 条
[1]  
[Anonymous], 1989, MULTIVARIATE CALIBRA
[2]  
[Anonymous], 1996, P AAAI INT C KNOWL D
[3]   Analysis of tea polyphenols [J].
Beecher, GR ;
Warden, BA ;
Merken, H .
PROCEEDINGS OF THE SOCIETY FOR EXPERIMENTAL BIOLOGY AND MEDICINE, 1999, 220 (04) :267-270
[4]   Detection of inhomogeneities in sets of NIR spectra [J].
Centner, V ;
Massart, DL ;
deNoord, OE .
ANALYTICA CHIMICA ACTA, 1996, 330 (01) :1-17
[5]   Determination of tea catechins [J].
Dalluge, JJ ;
Nelson, BC .
JOURNAL OF CHROMATOGRAPHY A, 2000, 881 (1-2) :411-424
[6]   Looking for natural patterns in data - Part 1. Density-based approach [J].
Daszykowski, M ;
Walczak, B ;
Massart, DL .
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2001, 56 (02) :83-92
[7]  
De Maesschalck R, 1999, INTERNET J CHEM, V2
[8]   The Mahalanobis distance [J].
De Maesschalck, R ;
Jouan-Rimbaud, D ;
Massart, DL .
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2000, 50 (01) :1-18
[9]   Outlier detection in multivariate analytical chemical data [J].
Egan, WJ ;
Mogan, SL .
ANALYTICAL CHEMISTRY, 1998, 70 (11) :2372-2379
[10]   ROBUST ESTIMATES, RESIDUALS, AND OUTLIER DETECTION WITH MULTIRESPONSE DATA [J].
GNANADESIKAN, R ;
KETTENRING, JR .
BIOMETRICS, 1972, 28 (01) :81-+