Preventing over-fitting in PLS calibration models of near-infrared (NIR) spectroscopy data using regression coefficients

Journal of Chemometrics

Volumn 25, Issue 7, 2011, Pages 375-381

  Gowen, A A ^a   Downey, G ^a,b   Esquerre, C ^a,b   O'Donnell, C P ^a  

^a UNIVERSITY COLLEGE DUBLIN   (Ireland)

^b ASHTOWN FOOD RESEARCH CENTRE   (Ireland)

Author keywords

Latent; Least; Over fitting; Partial; PLS; Rank; Squares; Variable

Indexed keywords

INFRARED DEVICES; LEAST SQUARES APPROXIMATIONS; MEAN SQUARE ERROR; REGRESSION ANALYSIS;

LATENT; LATENT VARIABLE; LEAST; OVERFITTING; PARTIAL; PARTIAL LEAST-SQUARES; RANK; REGRESSION COEFFICIENT; SQUARE; VARIABLE;

NEAR INFRARED SPECTROSCOPY;

EID: 79952134208     PISSN: 08869383     EISSN: 1099128X     Source Type: Journal    
DOI: 10.1002/cem.1349     Document Type: Article

References (16)

1. Geladi P, Kowalski B. Partial least-squares regression: a tutorial. Anal. Chim. Acta. 1986; 185: 1-7.
2. Wold S. Cross-validatory estimation of the number of components in factor and principal components models. Technometrics 1978; 20: 397-405.
3. Martens HA, Dardenne P. Validation and verification of regression in small data sets. Chemom. Intell. Lab. Syst. 1998; 44: 99-121.
4. Wiklund S, Nilsson D, Eriksson L, Sjöström M, Wold S, Faber K. A randomisation test for PLS component selection. J. Chemom. 2007; 21: 427-439.
5. Forrester J, Kalivas J. Ridge regression optimization using a harmonious approach. J. Chemom. 2004; 18: 372-384.
6. Stout F, Kalivas J, Héberger K. Wavelength selection for multivariate calibration using Tikhonov Regularisation. Appl. Spec. 61: 85-95.
7. Stout F, Baines M, Kalivas J. Impartial graphical comparison of multivariate calibration methods and the harmony/parsimony tradeoff. J. Chemom. 2006; 20: 464-475.
8. Rutledge DN, Barros AS. Durbin-Watson statistic as a morphological estimator of information content. Anal. Chim. Acta. 2002; 454: 277-295.
9. Faber N, Ferre J. On the numerical stability of two widely used PLS algorithms. J. Chemom. 2007; 22: 101-105.
10. Hoskuldsson A. The H-principle in modelling with applications to chemometrics. Chemometrics Intell. Lab. Syst. 1992; 14: 139-153.
11. Héberger K. Sum of ranking differences compares methods or models fairly. Trends Anal. Chem. 2010; 29: 101-109.
12. [20 January 2010].
13. Pedersen DK, Martens H, Nielsen JP, Engelsen SB. Near infrared absorption and scattering separated by extended inverted signal correction (EISC). Analysis of NIT spectra of single wheat seeds. Appl. Spectrosc. 2002; 56: 1206-1214.
14. [20 January 2010].
15. [20 January 2010].
16. Matlab, 2007a. The MathWorks, Natick, MA.