Application of Two-Dimensional Correlation Spectroscopy to Chemometrics: Self-Modeling Curve Resolution Analysis of Spectral

Applied Spectroscopy

Volumn 57, Issue 11, 2003, Pages 1376-1380

  Jung, Young Mee ^a   Seung Bin, K I M ^a   Noda, Isao ^b  

^a Pohang University of Science and Technology (POSTECH)   (South Korea)

^b PROCTER AND GAMBLE COMPANY   (United States)

Author keywords

ALS; Alternating least squares regression; PCA 2D correlation spectroscopy; Self modeling curve resolution; SMCR; Two dimensional (2D) correlation spectroscopy

Indexed keywords

CONSTRAINT THEORY; EVAPORATION; ITERATIVE METHODS; LEAST SQUARES APPROXIMATIONS; POLYSTYRENES; REGRESSION ANALYSIS; TOLUENE;

DATA SETS;

SPECTROSCOPIC ANALYSIS;

ALKANONE; METHYLETHYL KETONE; POLYSTYRENE DERIVATIVE; TOLUENE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; DRUG MIXTURE; EVALUATION; INFRARED SPECTROSCOPY; METHODOLOGY; PRINCIPAL COMPONENT ANALYSIS; REGRESSION ANALYSIS; REPRODUCIBILITY; SENSITIVITY AND SPECIFICITY; STATISTICAL MODEL; STATISTICS; VALIDATION STUDY;

ALGORITHMS; BUTANONES; CHEMISTRY, ANALYTICAL; COMPLEX MIXTURES; COMPUTER SIMULATION; LEAST-SQUARES ANALYSIS; MODELS, CHEMICAL; MODELS, STATISTICAL; POLYSTYRENES; PRINCIPAL COMPONENT ANALYSIS; REPRODUCIBILITY OF RESULTS; SENSITIVITY AND SPECIFICITY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; STATISTICS; TOLUENE;

EID: 0242415495     PISSN: 00037028     EISSN: None     Source Type: Journal    
DOI: 10.1366/000370203322554536     Document Type: Article

References (32)

1. W. H. Lawton and E. A. Sylvestre, Technometrics 13, 617 (1971).
2. F. J. Knorr and J. H. Futrell, Anal. Chem. 51, 1236 (1979).
3. E. R. Malinowski, Anal. Chim. Acta 134, 129 (1982).
4. P. J. Gemperline, J. Chem. Inf. Comp. Sci. 24, 206 (1984).
5. B. G. M. Vandeginste, R. Essers, T. Bosman, J. Reijinen, and G. Kateman, Anal. Chem. 57, 971 (1985).
6. B. G. M. Vandeginste, W. Derks, and G. Kateman, Anal. Chim. Acta 173, 253 (1985).
7. P. J. Gemperline, Anal. Chem. 58, 2656 (1986).
8. M. Maeder and A. D. Zuberbühler, Anal. Chim. Acta 181, 287 (1986).
9. E. J. Karjalainen, Chemom. Intell. Lab. Syst. 7, 31 (1989).
10. E. J. Karjalainen and U. P. Karjalainen, Anal. Chim. Acta 250, 169 (1991).
11. W. Windig and J. Guilment, Anal. Chem. 64, 1425 (1991).
12. E. R. Malinowski, J. Chemom. 6, 29 (1992).
13. O. M. Kvalheim and Y. Liang, Anal. Chem. 64, 936 (1992).
14. Y. Z. Liang, O. M. Kvalheim, H. R. Keller, D. L. Massart, P. Kiechle, and F. Erni, Anal. Chem. 64, 946 (1992).
15. Y. Z. Liang, O. M. Kvalheim, A. Rahmani, and R. G. Brereton, J. Chemom. 7, 15 (1993).
16. R. Tauler, B. Kowalski, and S. Fleming, Anal. Chem. 65, 2040 (1993).
17. J. Toft and O. M. Kvalheim, Chemom. Intell. Lab. Syst. 19, 65 (1993).
18. E. Casasas, R. Tauler, and I. Marqués, Macromolecules 27, 1729 (1994).
19. R. Tauler, Chemom. Intell. Lab. Syst. 30, 133 (1995).
20. F. Cuesta-Sanchez, J. Toft, van den Vogaert, and D. L. Massart, Anal. Chem. 68, 79 (1996).
21. W. Windig, Chemom. Intell. Lab. Syst. 36, 3 (1997).
22. P. J. Gemperline, Anal. Chem. 71, 5398 (1999).
23. B. Grand and R. Manne, Chemom. Intell. Lab. Syst. 50, 19 (2000).
24. S. Šašić, T. Amari, H. W. Siesler, and Y. Ozaki, Appl. Spectrosc. 55, 1181 (2001).
25. A. Lorber, L. E. Wangen, and B. R. Kowalski, J. Chemom. 1, 19 (1987).
26. W. Windig, D. E. Margevich, and W. P. McKenna, Chemom. Intell. Lab. Syst. 28, 109 (1995).
27. G. H. Golub and C. Reinsch, Numer. Math. 14, 403 (1970).
28. I. Noda, A. E. Dowrey, C. Marcott, G. M. Story, and Y. Ozaki, Appl. Spectrosc. 54, 236A (2000).
29. Y. M. Jung, S. H. Shin, S. B. Kim, and I. Noda, Appl. Spectrosc. 56, 1562 (2002).
30. Y. M. Jung, S. B. Kim, and I. Noda, Vib. Spectrosc., paper submitted (2003).
31. I. Noda, Appl. Spectrosc. 54, 994 (2000).
32. The program can be downloaded from the homepage of Prof. Yukihiro Ozaki of Kwansei Gakuin University, Japan (http://science.kwansei.ac.jp/~ozaki/).