A new constraint to model background signals when processing chromatographic-spectral second-order data with multivariate curve resolution

Carabajal, Maira; Vidal, Rocio Pellegrino; Arancibia, Juan A.; Olivieri, Alejandro C.

doi:10.1016/j.aca.2023.341354

Cited by 3 publications

(2 citation statements)

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“…We now discuss the experimental data set, which provides an excellent opportunity to illustrate the application and advantages of both N‐BANDS and SW‐N‐BANDS 1,26,29 . The system is rather challenging because four components occur, and instrumental noise is present in all measurements.…”

Section: Resultsmentioning

confidence: 99%

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

Olivieri

2024

Journal of Chemometrics

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Two 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.

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Section: Resultsmentioning

confidence: 99%

“…The application of SW‐N‐BANDS to this system is needed to understand why MCR‐ALS leads to a rather strange background profile, even under all the constraints indicated in the bottom of Table 1 29. Specifically, negative dips are detected in the background profile at the position of the chemical components (Figure 7A).…”

Section: Resultsmentioning

confidence: 99%