A planning module for performing grid search, factorial design, and related combinatorial studies on an automated chemistry workstation

Abstract The investigation of combinations of factors in a defined search space has broad application in chemistry experimentation. The factors can involve continuous variables such as concentration and temperature, or discrete variables such as chemical reactants or reagents. The number of data points rapidly becomes quite large in such factorial experimentation, which can be adequately handled through the use of an automated chemistry workstation. The automated chemistry workstation utilizes experiment templates for implementation of factorial designs. Experimental templates represent generic plans that are used repetitively with slight variation of designated parameters for the chemical system under investigation. A linkage is established between the dimensions of the search space and the variables in the experimental template. Various patterns of points can be selected, enabling the composition of full factorial or partial factorial designs. The search space points are inscribed in the experimental template, giving rise to one experimental plan per point in the search space. The experimental plans are assessed for resource availability and those for which resources are sufficient are then scheduled for parallel implementation on a microscale automated chemistry workstation. An adaptive feature allows unproductive experiments to be terminated early, de-allocating resources for use in other experiments. Experimental plans can be readily composed and implemented for fundamental studies of chemical reactions, generating response surfaces, performing parallel screening procedures, and creating indexed combinatorial chemical libraries.