ArticleHeliyon2025
Application of Doehlert design combined with chemometrics tools: Example of the optimization of the elution of neurotransmitters and metabolites by HPLC.
Article in Heliyon, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Experimental designs are essential mathematical tools in fields like agronomy, chemistry, and analytical chemistry for optimizing processes and minimizing variations. Doehlert designs, in particular, are valued for their efficiency in exploring experimental space with minimal experiments, providing detailed insights into complex processes. In analytical chemistry, these designs are extensively used for tasks such as extraction, purification, and method optimization, allowing systematic variation of factors to enhance accuracy and efficiency. To further optimize the method, a combination of experimental design and chemometric tools is necessary to understand the chromatographic behavior of the compounds of interest. This study uses Doehlert experimental design combined with chemometric tools to optimize the elution and separation of neurotransmitters and their metabolites using HPLC-ECD. Pearson correlation and Partial Least Squares Discriminant Analysis (PLS-DA) reveal significant relationships between chromatographic parameters and experimental conditions. Notably, the pH of the mobile phase significantly impacts column efficiency and elution time, while the polarity index and pressure influence peak asymmetry. Optimized conditions include a mobile phase of ACN/MeOH/H
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