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Reaction rate dynamics can be retrieved from time-series measurements of chemical species and/or their isotopes. User has to provide corresponding stoechiometric matrix but not a regulation model (Michaelis-Menten or similar). Instead of solving an ODE system describing the evolution of concentrations, we use B-splines to catch the concentration and rate dynamics then solve a least square problem on their coefficients with optional constraints. Constraints can be set on initial values of concentration and/or monotonicity of B-spline coefficients. Positivity of these coefficients is always enforced. The package ‘dynafluxr’ can be used as a library providing appropriate functions but also as a stand alone application with command line interface.
These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.
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