On the trade-off between experimental effort and information content in optimal experimental design for calibrating a predictive microbiology model

In predictive microbiology, dynamic mathematical models are developed to describe microbial evolution under time-varying environmental conditions. Next to an acceptable model structure, reliable parameter values are necessary to obtain valid model predictions. To obtain these accurate estimates of the model parameters, labor-and cost-intensive experiments have to be performed. Optimal experimental design techniques for parameter estimation are beneficial to limit the experimental burden. An important issue in optimal experimental design, included in this work, is the sampling scheme. Recent work illustrates that identifying sampling decisions results in bang-bang control of the weighting function in the Fisher information matrix. A second point addressed in this work is the trade-off between the amount of time an experimenter has available for measurements on the one hand, and information content on the other hand. Recently, multi-objective optimization is applied to several different optimal experimental design criteria, whereas in this paper the workload expressed as when to sample, is considered. The procedure is illustrated through simulations with a case study for the Cardinal Temperature Model with Inflection. The viability of the obtained experiments is assessed by calculating the confidence regions with two different methods: the Fisher information matrix approach and the Monte-Carlo method approach.

[1]  J. Dennis,et al.  A closer look at drawbacks of minimizing weighted sums of objectives for Pareto set generation in multicriteria optimization problems , 1997 .

[2]  J Baranyi,et al.  A dynamic approach to predicting bacterial growth in food. , 1994, International journal of food microbiology.

[3]  Johannes P. Schlöder,et al.  An efficient multiple shooting based reduced SQP strategy for large-scale dynamic process optimization. Part 1: theoretical aspects , 2003, Comput. Chem. Eng..

[4]  Filip Logist,et al.  Multi-objective optimal control of chemical processes using ACADO toolkit , 2012, Comput. Chem. Eng..

[5]  Filip Logist,et al.  Fast Pareto set generation for nonlinear optimal control problems with multiple objectives , 2010 .

[6]  K Bernaerts,et al.  Simultaneous versus sequential optimal experiment design for the identification of multi-parameter microbial growth kinetics as a function of temperature. , 2010, Journal of theoretical biology.

[7]  G. R. Sullivan,et al.  The development of an efficient optimal control package , 1978 .

[8]  Johannes P. Schlöder,et al.  An efficient multiple shooting based reduced SQP strategy for large-scale dynamic process optimization: Part II: Software aspects and applications , 2003, Comput. Chem. Eng..

[9]  Valerii V. Fedorov,et al.  Optimal design with bounded density: optimization algorithms of the exchange type , 1989 .

[10]  Eva Balsa-Canto,et al.  COMPUTING OPTIMAL DYNAMIC EXPERIMENTS FOR MODEL CALIBRATION IN PREDICTIVE MICROBIOLOGY , 2008 .

[11]  Sandro Macchietto,et al.  Model-based design of experiments for parameter precision: State of the art , 2008 .

[12]  L. Lasdon,et al.  On a bicriterion formation of the problems of integrated system identification and system optimization , 1971 .

[13]  Kaisa Miettinen,et al.  Nonlinear multiobjective optimization , 1998, International series in operations research and management science.

[14]  A. Messac,et al.  The normalized normal constraint method for generating the Pareto frontier , 2003 .

[15]  L. S. Pontryagin,et al.  Mathematical Theory of Optimal Processes , 1962 .

[16]  Rudibert King,et al.  Derivative-free optimal experimental design , 2008 .

[17]  Lennart Ljung,et al.  System Identification: Theory for the User , 1987 .

[18]  Moritz Diehl,et al.  ACADO toolkit—An open‐source framework for automatic control and dynamic optimization , 2011 .

[19]  Eric Walter,et al.  Identification of Parametric Models: from Experimental Data , 1997 .

[20]  A Kremling,et al.  Optimal experimental design with the sigma point method. , 2009, IET systems biology.

[21]  H. Bock,et al.  A Multiple Shooting Algorithm for Direct Solution of Optimal Control Problems , 1984 .

[22]  L. Biegler An overview of simultaneous strategies for dynamic optimization , 2007 .

[23]  L. M. Sonneborn,et al.  The Bang-Bang Principle for Linear Control Systems , 1964 .

[24]  Sebastian Sager,et al.  Sampling Decisions in Optimum Experimental Design in the Light of Pontryagin's Maximum Principle , 2013, SIAM J. Control. Optim..

[25]  J P Flandrois,et al.  An unexpected correlation between cardinal temperatures of microbial growth highlighted by a new model. , 1993, Journal of theoretical biology.

[26]  R. Sargent,et al.  Solution of a Class of Multistage Dynamic Optimization Problems. 2. Problems with Path Constraints , 1994 .

[27]  F. Pukelsheim Optimal Design of Experiments , 1993 .

[28]  John E. Dennis,et al.  Normal-Boundary Intersection: A New Method for Generating the Pareto Surface in Nonlinear Multicriteria Optimization Problems , 1998, SIAM J. Optim..

[29]  Lorenz T. Biegler,et al.  Nonlinear Waves in Integrable and Nonintegrable Systems , 2018 .

[30]  Eva Van Derlinden Quantifying Microbial Dynamics as a Function of Temperature: Towards an Optimal Trade-Off Between Biological and Model Complexity (Kwantificering van de microbiële dynamica in functie van temperatuur: naar een optimale balans tussen biologische complexiteit en modelcomplexiteit) , 2009 .

[31]  Filip Logist,et al.  Optimal experiment design for dynamic bioprocesses: A multi-objective approach , 2012 .

[32]  Filip Logist,et al.  Multi-objective optimal control of dynamic bioprocesses using ACADO Toolkit , 2013, Bioprocess and Biosystems Engineering.

[33]  Filip Logist,et al.  Novel insights for multi-objective optimisation in engineering using Normal Boundary Intersection and (Enhanced) Normalised Normal Constraint , 2012 .