MCR-NAS: A combined hard-soft multivariate curve resolution method based on net analyte signal concept for modeling kinetic data with inert interference and baseline drift

摘要

This paper demonstrates a novel implementation of a net analyte signal (NAS) algorithm for resolving kinetic model. The evaluation of spectroscopic kinetics data by the established hard-modeling approach assumes that all the variation related to the response is linked to the species involved in the kinetic process. If effects are present in the data that cannot be explained by the model, such as baseline drift or inert interference, the estimated rate constant might be incorrect. An iterative net analyte signal procedure is shown to yield good rate constant estimates when the spectroscopic data is influenced by additional sources of variance. Simulated and real examples are used to confirm this statement.