Sp. Gurden et al., Modelling of spectroscopic batch process data using grey models to incorporate external information, J CHEMOMETR, 15(2), 2001, pp. 101-121
In both analytical and process chemistry, one common aim is to build models
describing measured data. In cases where additional information about the
chemical system is available, this can be incorporated into the model with
the aim of improving model fit and interpretability. A model which consists
of a 'hard' or 'white' part describing known sources of variation and a 's
oft' or' black' part describing unknown sources of variation is called a 'g
rey' model. In this paper the use of a grey model is demonstrated using dat
a from a first-order chemical batch reaction monitored by UV-vis spectrosco
py. The resultant three-way data matrix is modelled using a Tucker3 structu
re, and external information about the spectroscopically active compounds i
s incorporated in the form of constraints on the model parameters with addi
tional restrictions on the Tucker3 core matrix. The grey model is then used
to analyse new batches. Different approaches to building grey models are d
escribed and some of their properties discussed. Copyright (C) 2000 John Wi
ley & Sons, Ltd.