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Detalle de: Multivariate curve resolution of incomplete and partly trilinear multiblock datasets

Title Multivariate curve resolution of incomplete and partly trilinear multiblock datasets
Abstract

We extend the application of MCR-ALS to incomplete multiblock datasets, allowing for missing data in some blocks and the application of flexible trilinearity constraints. We test this extension on three experimental datasets: one involving ultraviolet (UV) spectroscopic monitoring of a drug's degradation and its further liquid chromatography coupled to diode array detection and mass spectrometric detection (LC-DAD-MS) analysis, another with UV and Excitation Emission Matrix (EEM) fluorescence monitoring of drug degradation and its LC-DAD-FLD analysis, and a third with two sets of LC data (with DAD-FLD and DAD-MS detection) for the same drug's degradation. We concatenate and arrange these data into a unified incomplete multiblock data structure. Our results demonstrate the benefits of using this approach, showcasing the versatility of MCR-ALS for various data scenarios, including these coming from chlorination, photodegradation and the combination of both degradation treatments into drug stability studies.

Apa Reference Queral-Beltran, A., Marín-García, M., Lacorte, S. & Tauler, R. (2024). Multivariate curve resolution of incomplete and partly trilinear multiblock datasets. Chemometrics and Intelligent Laboratory Systems, 247, 105081. 10.1016/j.chemolab.2024.105081
Doi 10.1016/j.chemolab.2024.105081
Publication Date Apr 2024
Publication Type Article
Researcher Romá Tauler
Ontology Multivariate statistics
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