Band-target entropy minimization. A robust algorithm for pure component spectral recovery. Application to complex randomized mixtures of six components

Analytical Chemistry

Volumn 75, Issue 17, 2003, Pages 4499-4507

  Widjaja, Effendi ^a   Li, Chuanzhao ^a   Chew, Wee ^a   Garland, Marc ^a  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

ENTROPY MINIMIZATION;

ALGORITHMS; MATHEMATICAL MODELS; MATHEMATICAL TRANSFORMATIONS; ROBUSTNESS (CONTROL SYSTEMS); SPECTRUM ANALYSIS; VECTORS;

ENTROPY;

ALGORITHM; ANALYTIC METHOD; ARTICLE; ENTROPY; FOURIER TRANSFORMATION; INFRARED SPECTROSCOPY; MATHEMATICAL ANALYSIS; MOLECULAR MODEL; QUANTITATIVE ANALYSIS; SIGNAL DETECTION; SPECTROSCOPY;

EID: 0042839403     PISSN: 00032700     EISSN: None     Source Type: Journal    
DOI: 10.1021/ac0263622     Document Type: Article

References (42)

1. Lawton, L. H.; Sylvestre, E. A. Technometrics 1971, 13, 617-633.
2. Ohta, N. Anal. Chem. 1973, 45, 553-557.
3. Borgen, O. S.; Kowalski, B. R. Anal. Chim. Acta 1985, 174, 1-26.
4. Borgen, O. S.; Davidsen, N.; Zhu, M. Y.; Oeyen N. Mikrochim. Acta 1987, 2, 63-73.
5. Sasaki, K.; Kawata, S.; Minami, S. Appl. Opt. 1983, 22, 3599-3603.
6. Sasaki, K.; Kawata, S.; Minami, S. Appl. Opt. 1984, 23, 1955-1959.
7. Kawata, S.; Sasaki, K.; Minami, S.; Komeda, H. Appl. Spectrosc. 1985, 39, 610-614.
8. Shannon, C. E. Bell Syst. Technol. J. 1948, 3, 379-423.
9. Larivee, R. J. Development of minimum entropy techniques for resolving multicomponent systems in chemistry. Ph.D. Thesis, University of Delaware, 1989.
10. Neal, S. L.; Davidson, E. R.; Warner, I. M. Anal. Chem. 1990, 62, 658-664.
11. Brown, S. D.; Harper, A. M. In Computer-Enhanced Analytical Spectroscopy; Wilkins, C. L., Ed.; Plenum Press: New York, 1993; Vol. 4, pp 135-163.
12. Banerjee, S.; Li, D. Y. Appl. Spectrosc. 1991, 45, 1047-1049.
13. Meister, A. Anal. Chim. Acta 1984, 161, 149-161.
14. Volkov V. V. Appl. Spectrosc. 1996, 50, 320-326.
15. Malinowski, E. R. Anal. Chim. Acta 1982, 134, 129-137.
16. Windig, W.; Guilment, J. Anal. Chem. 1991, 63, 1425-1432.
17. Bu, D. S.; Brown, C. W. Appl. Spectrosc. 2000, 54, 1214-1221.
18. Maeder, M. Anal. Chem. 1987, 59, 527-530.
19. Liang, Y. Z.; Kvalheim, O. M. Anal. Chim. Acta 1994, 292, 5-15.
20. Kvalheim, O. M.; Liang, Y. Z. Anal. Chem. 1992, 64, 936-946.
21. Shen, H. L.; Manne, R.; Xu, Q. S.; Chen, D. Z.; Liang, Y. Z. Chemom. Intell. Lab. Syst. 1999, 45, 171-176.
22. Gemperline, P. J. J. Chem. Inf. Comput. Sci. 1984, 24, 206-212.
23. Tauler, R.; Kowalski, B. R.; Flemming S. Anal. Chem. 1993, 65, 2040-2047.
24. Xie, YL.; Hopke, P. K.; Paatero, P. J. Chemom. 1998, 12, 357-364.
25. Zeng, Y.; Garland, M. Anal. Chim. Acta 1998, 359, 303-310.
26. Pan, Y.; Susithra, L.; Garland, M. J. Chemom. 2000, 14, 63-77.
27. Widjaja, E.; Garland, M. J. Comput. Chem. 2002, 23, 911-919.
28. Chen, L.; Chew, W.; Garland, M. Appl. Spectrosc. 2003, 57, 491-498.
29. Widjaja, E.; Li, C. Z.; Garland, M. Organometallics 2002, 21, 1991-1997.
30. Chew, W.; Widjaja, E.; Garland, M. Organometallics 2002, 21, 1982-1990.
31. Li, C. Z.; Widjaja, E.; Garland, M. J. Catal. 2003, 213, 126-134.
32. Li, C. Z.; Widjaja, E.; Garland, M. J. Am. Chem. Soc. 2003, 125, 5540-5548.
33. Li, C. Z.; Widjaja, E.; Chew, W.; Garland, M. Angew. Chem., Int. Ed. 2002, 41, 3785-3789.
34. Watanabe, S. Pattern Recognit. 1981, 13, 381-387.
35. Kanpur, J. N. Maximum-Entropy Models in Science and Engineering, Wiley: New York, 1993.
36. Garland, M.; Visser, E.; Terwiesch, P.; Rippin, D. W. T. Anal. Chim. Acta 1997, 351, 337-358.
37. Sanchez, F. C.; Toft, J.; Van den Bogaert, B.; Massart, D. L. Anal. Chem. 1996, 68, 79-85.
38. Matlab Code for ALS (als99.m), written by R. Tauler and A. de Juan, is available on the Internet. URL: http://www.ub.es/gesq/mcr/mcr.htm.
39. Ong, L. R. Extension of Pure Component Spectra Reconstruction in Exploratory Chemometrics to Solid Samples for XPS and FT-Raman. B. Eng. Thesis, National University of Singapore, 2001.
40. Sin, S. Y. Application of FT-Raman Spectroscopy Measurements. B. Eng. Thesis, National University of Singapore, 2002.
41. Ong, L R.; Widjaja. E.; Stanforth, R.; Garland, M. J. Raman Spectrosc. 2003, 34, 282-289.
42. Zhang, H.; Garland, M.; Zeng, Y.; Wu, P. In Recent Advances in Computational Science and Engineering; Lee, H. P., Kumar, K., Eds.; Imperial College Press: London, 2002; pp 49-53.