Abstract Multivariate curve resolution methods suffer from the non-uniqueness of the solutions of the nonnegative matrix factorization problem. The solution ambiguity can be considerably reduced by equality constraints in the… Click to show full abstract
Abstract Multivariate curve resolution methods suffer from the non-uniqueness of the solutions of the nonnegative matrix factorization problem. The solution ambiguity can be considerably reduced by equality constraints in the form of known spectra or concentration profiles. Two measures are suggested that indicate the impact of the equality constraints. The representation of these measures in the area of feasible solutions show strong variations in the restrictiveness of equality constraints. The measures are tested for a three-component model problem and experimental data sets from the hydroformylation process and a catalyst cluster formation.
Journal Title: Chemometrics and Intelligent Laboratory Systems
Year Published: 2020
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