Effects of nonlinearities and uncorrelated or correlated errors in realistic simulated data on the prediction abilities of augmented classical least squares and partial least squares

Applied Spectroscopy

Volumn 58, Issue 9, 2004, Pages 1065-1073

  Melgaard, David K ^a   Haaland, David M ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALIBRATION; CORRELATION METHODS; ERRORS; LEAST SQUARES APPROXIMATIONS; MATHEMATICAL MODELS; SPECTRUM ANALYSIS; SPURIOUS SIGNAL NOISE;

AUGMENTED CLASSICAL LEAST SQUARES (ACLS); CORRELATED ERRORS; PARTIAL LEAST SQUARES (PLS); PREDICTION ABILITY COMPARISONS;

SPECTROSCOPIC ANALYSIS;

ALGORITHM; ARTICLE; ARTIFACT; CHEMICAL MODEL; COMPARATIVE STUDY; COMPUTER SIMULATION; EVALUATION; METHODOLOGY; MULTIVARIATE ANALYSIS; NONLINEAR SYSTEM; REGRESSION ANALYSIS; REPRODUCIBILITY; SENSITIVITY AND SPECIFICITY; SPECTROSCOPY; STATISTICAL ANALYSIS; STATISTICAL MODEL; STATISTICS; VALIDATION STUDY;

ALGORITHMS; ARTIFACTS; COMPUTER SIMULATION; DATA INTERPRETATION, STATISTICAL; LEAST-SQUARES ANALYSIS; MODELS, CHEMICAL; MODELS, STATISTICAL; MULTIVARIATE ANALYSIS; NONLINEAR DYNAMICS; REPRODUCIBILITY OF RESULTS; SENSITIVITY AND SPECIFICITY; SPECTRUM ANALYSIS; STATISTICS;

EID: 4744355229     PISSN: 00037028     EISSN: None     Source Type: Journal    
DOI: 10.1366/0003702041959334     Document Type: Article

References (15)

1. D. K. Melgaard, D. M. Haaland, and C. M. Wehlburg, Appl. Spectrosc. 56, 615 (2002).
2. E. R. Malinowski, Factor Analysis in Chemistry (John Wiley and Sons, Inc., New York, 2002), 3rd ed.
3. D. M. Haaland and D. K. Melgaard, Appl. Spectrosc. 55, 1 (2001).
4. D. M. Haaland and D. K. Melgaard, Vib. Spectrosc. 29, 171 (2002).
5. D. M. Haaland and D. K. Melgaard, Appl. Spectrosc. 54, 1303 (2000).
6. D. T. Andrews and P. D. Wentzell, Anal. Chim. Acta 350, 341 (1997).
7. P. D. Wentzell and M. T. Lohnes, Chemom. Intell. Lab. Syst. 45, 65 (1999).
8. C. M. Wehlburg, D. M. Haaland, D. K. Melgaard, and L. E. Martin, Appl. Spectrosc. 56, 605 (2002).
9. R. J. Pell and B. R. Kowalski, J. Chemom. 5, (1991).
10. H. Martens and T. Næs, Multivariate Calibration (John Wiley and Sons, Chichester, 1989).
11. D. M. Haaland and E. V. Thomas, Anal. Chem. 60, 1193 (1988).
12. W. J. Conover, Practical Nonparametric Statistics (John Wiley and Sons, New York, 1980), 2nd ed.
13. E. L. Lehman, Nonparametrics: Statistical Methods Based on Ranks (Holden-Day, San Francisco, 1975).
14. E. V. Thomas, J. Chemom. 17, 653 (2003).
15. D. M. Haaland, D. K. Melgaard, C. M. Wehlburg, L. E. Martin, M. Ven Bentham, R. D. Guenard, and R. J. Pell, "Exploration of New Multivariate Spectral Calibration Algorithms," Report No. SAND2004-1053 (2004).