Role of individual test samples in optimal solutions in pharmaceuticals predicted using a nonlinear response surface...

Area of Science:

• Materials Science
• Chemical Engineering
• Pharmaceutical Sciences

Background:

• Evaluating the reliability of optimal solutions is crucial in nonlinear response surface methodology.
• Bootstrap (BS) resampling and Kohonen's self-organizing map (SOM) show promise for this challenge.

Purpose of the Study:

• To assess the utility of BS resampling and SOM for evaluating nonlinear optimal solutions.
• To apply these techniques to a photocrosslinked polyacrylic acid (PAA) hydrogel formulation optimization study.

Main Methods:

• Generated numerous optimal solutions using BS resampling.
• Classified solutions into three clusters using SOM clustering.
• Analyzed cluster generation modes via Bayesian estimation.

Main Results:

• Cluster 1 identified as the global optimal solution.
• Estimated 95% confidence intervals for optimal solutions using BS optimal solutions.
• Clarified cluster distinctions based on feature differences and response surface shape changes.

Conclusions:

• The developed method is effective for evaluating nonlinear optimal solutions.
• This approach supports establishing a science-based rationale and design space in pharmaceutical formulation.
• The study validates a robust framework for assessing solution reliability in complex optimization problems.