Local factor analysis of rank-deficient reaction systems.
The analysis of spectral measurement data sets using local factor analysis (LFA) requires the rank of the sub-matrix under study to be equal to the number of absorbing species present in the associated sub-system. However, because of mass balance or kinetic constraints, LFA will fail if local rank deficiency occurs. A local rank deficiency sub-system may be present in a global full-rank reaction system or a rank-deficient one. In this paper, the problems occurring when using window target-testing factor analysis (WTTFA), one type of the LFA methods, in a local rank-deficient situation are shown. A new augmented WTTFA (AWTTFA) is then proposed for the correct use of WTTFA when rank deficiency occurs. Principles of this new method have been demonstrated by a simulated kinetic system and an industrial batch data set.
Xu
C J
CJ
Department of Analytical Chemistry and Pharmaceutical Technology, Pharmaceutical Institute, Vrije Universiteit Brussel-VUB, Laarbeeklaan 103, B-1090 Brussels, Belgium. Chengjian.xu@polyu.edu.hk
Gourvénec
S
S
Liang
Y Z
YZ
Massart
D L
DL