Measure this, not that: Optimizing the cost and model-based information content of measurements

Abstract

Model-based design of experiments (MBDoE) is a powerful framework for selecting and calibrating science-based mathematical models from data. This work extends popular MBDoE workflows by proposing a convex mixed integer (non)linear programming (MINLP) problem to optimize the selection of measurements. The solver MindtPy is modified to support calculating the D-optimality objective and its gradient via an external package, SciPy, using the grey-box module in Pyomo. The new approach is demonstrated in two case studies: estimating highly correlated kinetics from a batch reactor and estimating transport parameters in a large-scale rotary packed bed for CO2 capture. Both case studies show how examining the Pareto-optimal trade-offs between information content measured by A- and D-optimality versus measurement budget offers practical guidance for selecting measurements for scientific experiments.