Cross-validatory selection of test and validation sets in multivariate calibration and neural networks as applied to spectroscopy

Analyst

Volumn 122, Issue 10, 1997, Pages 1015-1022

  Burden, Frank R ^a,b   Brereton, Richard G ^b   Walsh, Peter T ^c  

^a MONASH UNIVERSITY   (Australia)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

^c HEALTH AND SAFETY LABORATORY   (United Kingdom)

Author keywords

Chemometric; Neural networks; Polycyclic aromatic hydrocarbons; Regression

Indexed keywords

COAL TAR; POLYCYCLIC AROMATIC HYDROCARBON;

ABSORPTION SPECTROSCOPY; ARTICLE; ARTIFICIAL NEURAL NETWORK; CALIBRATION; CHEMOMETRICS; CONTROLLED STUDY; ERROR; INTERMETHOD COMPARISON; MATHEMATICAL ANALYSIS; MULTIVARIATE ANALYSIS; REGRESSION ANALYSIS; VALIDATION PROCESS;

EID: 0030719953     PISSN: 00032654     EISSN: None     Source Type: Journal    
DOI: 10.1039/a703565i     Document Type: Article

References (19)

1. Cirovic, D. A., Brereton, R. G., Walsh, P. T., Ellwood, J. A., and Scobbie, E., Analyst, 1996, 121, 575.
2. Martens, H., and Naes, T., Multivariate Calibration, Wiley, New York, 1989.
3. Höskuldsson, A., J. Chemom., 1988, 2, 211.
4. Wold, S., Geladi, P., Esbensen, K., and Ohman, J., J. Chemom., 1987, 1, 41.
5. Kowalski, B. R., and Seasholtz, M. B., J. Chemom., 1991, 5, 129.
6. Demir, C., and Brereton, R. G., Analyst, 1997, 122, 631.
7. Geladi, P., and Kowalski, B. R., Anal. Chim. Acta, 1986, 185, 1.
8. Brown, P. J., J. R. Stat. Soc. Ser. B., 1982, 44, 287.
9. Rumelhart, D. E., and McClelland, J. L., Parallel Distributed Processing, MIT Press, Cambridge, MA, 1986, vol. I.
10. Blank, T. B., and Brown, S. D., Anal. Chim. Acta., 1993, 277, 273.
11. Walczak, B., and Wegscheider, W., Anal. Chim. Acta., 1993, 283 508.
12. Blank, T. B. and Brown, S. D., Anal. Chem., 1993, 65, 3081.
13. Burden, F. R., J. Chem. Inf.Comput. Sci., 1994, 34, 1229.
14. Deane, J. M., Multivariate Pattern Recognition in Chemometrics, illustrated by case studies, ed. Brereton, R. G., Elsevier, Amsterdam 1992, ch. 5.
15. Stone, M. J., J. R. Stat. Soc. Ser. B., 1974, 36, 111.
16. Wold, S., Technometrics, 1978, 20, 397.
17. Krzanowski, W. J., Biometrics, 1987, 44, 575.
18. Gemperline, P. J., J. Chemom., 1989, 3, 549.
19. The MathWorks Inc., MA, USA.