Two new methods for the estimation and interpretation of the range of feasible profiles in multivariate curve resolution and their implications to analytical chemistry

Abstract

AbstractTwo new models have been recently introduced for studying the remaining rotational ambiguity in the bilinear decomposition of matrix data. One of the models is N‐BANDS, which yields two extreme profiles per sample component, corresponding to maximum or minimum signal contribution function or relative component area under its concentration profile. It is highly useful for computing the relative root mean square error due to rotational ambiguity in estimated analyte concentrations (RMSERA), which numerically quantifies the impact of the phenomenon in terms of prediction uncertainty. Since N‐BANDS successfully consider the presence of instrumental noise in the data, it is extremely useful for the analysis of real data sets. The other model is SW‐N‐BANDS, which is similar to N‐BANDS, but is applied in a sensor wise manner, that is, computing the maximum and minimum intensity value at each sensor. It provides the boundaries of the full set of feasible profiles, and helps to better understand the behavior of a given component under the application of several constraints. Both models are described in light of both simulations and experimental data, illustrating their main characteristics of importance to analytical chemistry studies.