ArticlePhysical chemistry chemical physics : PCCP2025
Inferring networks of chemical reactions by curvature analysis of kinetic trajectories.
Article in Physical chemistry chemical physics : PCCP, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Quantifying interaction networks of chemical reactions allows description, prediction, and control of a range of phenomena in chemistry and biology. The challenge lies in unambiguously assigning contributions to changes in rates from different interactions. We propose that the curvature change of kinetic trajectories due to a systematic perturbation of a node in a network can identify the coupling strength and topology. Specifically, the coupling strength can be calculated as the ratio of the curvature change measured from the coupled node and the rate change of a perturbed node. We verified the methodology in numerical simulations with a network with complex ordinary differential equations and experiments with electrochemical networks. The experiments show excellent network inference (without false positive or negative links) of various systems with large heterogeneity in local dynamics and network structure without any
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