Initialization effects in two-component second-order multivariate calibration with the extended bilinear model

Analytica Chimica Acta
Alejandro C Olivieri, Nematollah Omidikia

Abstract

Bilinear decomposition of an augmented data matrix is usually complicated by the phenomenon of rotational ambiguity. If the latter is significant, quantitative and qualitative information of the recovered profiles may be less useful. Although constraints can reduce the extent of feasible regions and the degree of rotational ambiguity, the estimation of initial parameters to start the decomposition is an important phase in multivariate curve resolution-alternating least-squares (MCR-ALS) studies. Dealing with a bilinear decomposition of an augmented data matrix where rotational ambiguity persists, the question remains whether it is possible to still develop a successful calibration protocol. Indeed, literature reports indicate that various analytical systems have been experimentally developed, in which substantial rotational ambiguity exists, yet the experimental results confirmed that accurate analyte quantitation was possible. In this research, we further investigate on the effect of the initialization step for a two-component second-order multivariate calibration with the extended bilinear model. It is shown that the selection strategy based on the so-called purest variables can be helpful in achieving a correct profile resol...Continue Reading

Citations

Apr 27, 2021·Analytica Chimica Acta·Fabricio A ChiappiniAlejandro C Olivieri

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