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ESTiG - Dissertações de Mestrado Alunos

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http://hdl.handle.net/10198/6772

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Percorrer ESTiG - Dissertações de Mestrado Alunos por orientador "Abranches, João Dinis Oliveira"

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  • The application of active learning methodologies in the description of the salt effect on the solubility of amino acids
    Publication . Piske, Christopher Andrey; Abranches, João Dinis Oliveira; Pinho, Simão; Leite, Priscilla dos Santos Gaschi
    In aqueous solutions containing electrolytes, ions influence both the solubility and the stability of biomolecules. However, inconsistencies across published data highlight the need for a critical review. To address this, a database was constructed on the solubility of glycine in electrolyte solutions spanning from 1996 to 2024, and the experimental data were critically evaluated. Gaussian Process (GP) models were implemented to analyze, predict, and validate solubility behavior. The GP model successfully captures salting-in and salting-out trends, along with specific ion effects reported in the literature. It also provides predictive uncertainty estimates that help identify potentially inconsistent data points or sets. This uncertainty-based analysis enables the reconciliation of conflicting datasets and helps prioritize new experimental measurements in regions where data are sparse or less reliable. By applying a data-filtering method that removes experimental points falling outside the uncertainty range of the model, the influence of inconsistent values is reduced. This results in a more robust model fit and improved prediction accuracy. Therefore, the GP establishes a quantitative foundation for consolidating the current knowledge on the solubility of glycine in saline solutions, identifying methodological inconsistencies in the literature.
    2026Dissertação de mestrado Acesso aberto Ver mais