Using Differential Evolution to Design Optimal Experiments.

Differential Evolution (DE) has become one of the leading metaheuristics in the class of Evolutionary Algorithms, which consists of methods that operate off of survival-of-the-fittest principles. This general purpose optimization algorithm is viewed as an improvement over Genetic Algorithms, which are widely used to find solutions to chemometric problems. Using straightforward vector operations and random draws, DE can provide fast, efficient optimization of any real, vector-valued function. This article reviews the basic algorithm and a few of its modifications with various enhancements. We provide guidance for practitioners, discuss implementation issues and give illustrative applications of DE with the corresponding R codes to find different types of optimal designs for various statistical models in chemometrics that involve the Arrhenius equation, reaction rates, concentration measures and chemical mixtures.