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DOE OSTI · 3029964

Data for KETCHUP: Parameterizing of Large-Scale Kinetic Models Using Multiple Datasets with Different Reference States

Hu, Mengqi [Department of Chemical Engineering, The Pennsylvania State University, University Park, PA, 16802, USA; DOE Center for Advanced Bioenergy and Bioproducts Innovation, USA] (ORCID:0009000291419458)·Suthers, Patrick [Department of Chemical Engineering, The Pennsylvania State University, University Park, PA, 16802, USA; DOE Center for Advanced Bioenergy and Bioproducts Innovation, USA] (ORCID:0000000255609986)·Maranas, Costas [Penn State College of Engineering, University Park, United States] (ORCID:0000000215081398)
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Abstract

Repository for Kinetic Estimation Tool Capturing Heterogeneous Datasets Using Pyomo (KETCHUP), a flexible parameter estimation tool that leverages a primal-dual interior-point algorithm to solve a nonlinear programming (NLP) problem that identifies a set of parameters capable of recapitulating the steady-state fluxes and concentrations in wild-type and perturbed metabolic networks. KETCHUP can use K-FIT [2] input files. Example K-FIT input files are located in the K-FIT repository at https://github.com/maranasgroup/K-FIT.

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Hu, Mengqi [Department of Chemical Engineering, The Pennsylvania State University, University Park, PA, 16802, USA; DOE Center for Advanced Bioenergy and Bioproducts Innovation, USA] (ORCID:0009000291419458), Suthers, Patrick [Department of Chemical Engineering, The Pennsylvania State University, University Park, PA, 16802, USA; DOE Center for Advanced Bioenergy and Bioproducts Innovation, USA] (ORCID:0000000255609986), Maranas, Costas [Penn State College of Engineering, University Park, United States] (ORCID:0000000215081398). 2026-04-02. Data for KETCHUP: Parameterizing of Large-Scale Kinetic Models Using Multiple Datasets with Different Reference States. https://doi.org/10.13012/b2idb-4610480_v1

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