Multivariate curve resolution of incomplete and partly trilinear multiblock datasets
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 d...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2024 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/351465 |
| Acceso en línea: | http://hdl.handle.net/10261/351465 https://api.elsevier.com/content/abstract/scopus_id/85187515396 |
| Access Level: | acceso abierto |
| Palabra clave: | Trilinear models Chloro- and photodegradation Data fusion Incomplete multiset and multiblock data MCR-ALS Sulfamethoxazole Tamoxifen Three-way data http://metadata.un.org/sdg/3 Ensure healthy lives and promote well-being for all at all ages |
| Sumario: | 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. |
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