By Bernard G. M. Vandeginste (auth.)
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Combined in one step: C u = d u -V~ "B. In Partial Least Squares (PLS), which was introduced by Wold 113) in 1975, the matrices D and C are decomfosed: 35 Bernard G. M. Vandeginste namely, the measurement matrix, D, representing the spectra of the calibration standards and the concentration matrix, C, representing the concentrations of the analytes in the calibration standards, are decomposed by an iterative procedure, in such a way that the matrices A and B are equal: 100 h '\ oll c c ~,\ ! \ 50 C 0 i , o_ E W ...........
Vandeginste and water. This algorithm was applied with success on a mixture of five sulphonamides which was believed being very difficult to optimize by sequential methods. With the example of sequential optimization by Simplex in chromatography, only a very modest part of Chemometric research on optimization has been discussed. Other strategies based on formal experimental designs and on semi-empirical relationships have been extensively investigated for the optimization of a wide variety of analytical systems.
Spectrosc. 36, 661 (1982) 101. Gilette, P. , Lando; J. , Koenig, J. L. : Anal. Chem. 55, 630 (1983) 102. Warner, I. , Callis, J. , Davidson, E. R. : Anal. Lett. 75) 103. Ho, C. , Christian, G. , Davidson, E. R. : Anal. Chem. 50, 1108 (1978) 104. Ho, C. , Christian, G. , Davidson, E. : ibid. 52, 1071 (1980) 105. , Malinowski, E. : J. Chromatogr. Sci. 21, 229 (1983) 106. Warner, I. , Christian, G. , Davidson, E. R. : Anal. Chem. 43, 564 (1977) 107. Hershberger, L. , Callis, J. , Christian, G. D. : ibid.
Chemometrics and Species Identification by Bernard G. M. Vandeginste (auth.)