Data-Driven Version of Multiway Soft Independent Modeling of Class Analogy (N-Way DD-SIMCA): Theory and Application

A.P. PAGANI; G. CAMARGO; G.A. IBAÑEZ; A.C. OLIVIERI; A.L. POMERANTSEV; O.Y. RODIONOVA

Analytical Chemistry

American Chemical Society

Año: 2024

One-class classification (OCC) is discussed in the framework of the measurement and processing of multiway data. Data-driven soft independent modeling of class analogy (DD-SIMCA) is applied in the following formats: (1) multiblock and (2) Tucker 3 N-way SIMCA, which are shown to be useful tools for solving classification tasks. A new decision rule for N-way DD-SIMCA is adopted based on the conventional two-way DD-SIMCA model. Multiblock SIMCA is shown to be useful for variable13 selection, and Tucker 3 SIMCA to select the optimal model complexity when applying multiway data decomposition and to assess the role of individual samples in the classification model. Both approaches, together with the two-way DD-SIMCA version applied to the unfolded data, are compared regarding the analysis of an experimental data set including genuine and adulterated blueberry extract samples. The latter were employed to produce matrix spectral-time data matrices per sample within a flow injection system, taking advantage of the spectral changes in the sampleconstituents as a function of the pH of the carrier phase. The need to employ the Tucker 3 model instead of a trilinear decomposition is supported by a discussion on the lack of the trilinearity property of the studied data.