To study the dynamic behavior of a process,time-resolved data are collected at different time instants during each of a series of experiments,which are usually designed with the design of experiments or the design of ...To study the dynamic behavior of a process,time-resolved data are collected at different time instants during each of a series of experiments,which are usually designed with the design of experiments or the design of dynamic experiments methodologies.For utilizing such time-resolved data to model the dynamic behavior,dynamic response surface methodology(DRSM),a datadriven modeling method,has been proposed.Two approaches can be adopted in the estimation of the model parameters:stepwise regression,used in several of previous publications,and Lasso regression,which is newly incorporated in this paper for the estimation of DRSM models.Here,we show that both approaches yield similarly accurate models,while the computational time of Lasso is on average two magnitude smaller.Two case studies are performed to show the advantages of the proposed method.In the first case study,where the concentrations of different species are modeled directly,DRSM method provides more accurate models compared to the models in the literature.The second case study,where the reaction extents are modeled instead of the species concentrations,illustrates the versatility of the DRSM methodology.Therefore,DRSM with Lasso regression can provide faster and more accurate datadriven models for a variety of organic synthesis datasets.展开更多
基金Yachao Dong is grateful for the financial support of Fundamental Research Funds for the Central Universities(Grant No.DUT20RC(3)070).
文摘To study the dynamic behavior of a process,time-resolved data are collected at different time instants during each of a series of experiments,which are usually designed with the design of experiments or the design of dynamic experiments methodologies.For utilizing such time-resolved data to model the dynamic behavior,dynamic response surface methodology(DRSM),a datadriven modeling method,has been proposed.Two approaches can be adopted in the estimation of the model parameters:stepwise regression,used in several of previous publications,and Lasso regression,which is newly incorporated in this paper for the estimation of DRSM models.Here,we show that both approaches yield similarly accurate models,while the computational time of Lasso is on average two magnitude smaller.Two case studies are performed to show the advantages of the proposed method.In the first case study,where the concentrations of different species are modeled directly,DRSM method provides more accurate models compared to the models in the literature.The second case study,where the reaction extents are modeled instead of the species concentrations,illustrates the versatility of the DRSM methodology.Therefore,DRSM with Lasso regression can provide faster and more accurate datadriven models for a variety of organic synthesis datasets.
