Noise effects on band boundaries in multivariate curve resolution of three-component systems
2022
Olivieri, Alejandro C. | Sawall, Mathias | Neymeyr, Klaus | Tauler, Romà | 0000-0003-4276-0369 | Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
The boundaries of the set of feasible bilinear solutions for three-component systems have been estimated in the presence of noise, as a sequel of a previous report on two-component data sets. Simulations involving a significant degree of overlap among component profiles in both matrix modes have been analyzed using FACPACK and the recently described sensor-wise N-BANDS model. The latter computes the upper and lower envelopes of the set of profiles showing maximum and minimum intensity at each sensor. For three and more components, the graphical representation of the extreme profiles corresponding to maximum and minimum signal contribution function provided by methods such as MCR-BANDS and N-BANDS do not enclose, in general, the full set of feasible profiles. The present results were obtained under non-negativity as the only constraint on the profiles, and were successfully compared with those obtained using a noise addition procedure. A three-component experimental system was also analyzed regarding the combined effect of rotational ambiguity and instrumental noise.
Show more [+] Less [-]The authors are grateful to the following institutions for financial support: A.C.O., CONICET (Consejo Nacional de Investigaciones Científicas y Técnicas), ANPCyT (Agencia Nacional de Promoción Científica y Tecnológica, Project PICT 2020-0179), R.T., Spanish Ministry of Economy, Industry, and Competitiveness (MINECO) for project PID2019-105732 GB-C21.
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