127 research outputs found
Finding complex balanced and detailed balanced realizations of chemical reaction networks
Reversibility, weak reversibility and deficiency, detailed and complex
balancing are generally not "encoded" in the kinetic differential equations but
they are realization properties that may imply local or even global asymptotic
stability of the underlying reaction kinetic system when further conditions are
also fulfilled. In this paper, efficient numerical procedures are given for
finding complex balanced or detailed balanced realizations of mass action type
chemical reaction networks or kinetic dynamical systems in the framework of
linear programming. The procedures are illustrated on numerical examples.Comment: submitted to J. Math. Che
Finding weakly reversible realizations of chemical reaction networks using optimization
An algorithm is given in this paper for the computation of dynamically
equivalent weakly reversible realizations with the maximal number of reactions,
for chemical reaction networks (CRNs) with mass action kinetics. The original
problem statement can be traced back at least 30 years ago. The algorithm uses
standard linear and mixed integer linear programming, and it is based on
elementary graph theory and important former results on the dense realizations
of CRNs. The proposed method is also capable of determining if no dynamically
equivalent weakly reversible structure exists for a given reaction network with
a previously fixed complex set.Comment: 18 pages, 9 figure
Decision-theoretical formulation of the calibration problem
The choice of calibration policy is of basic importance in analytical
chemistry. A prototype of the practical calibration problem is
formulated as a mathematical task and a Bayesian solution of the
resulting decision problem is presented. The optimum feedback
calibration policy can then be found by dynamic programming. The
underlying parameter estimation and filtering are solved by
updating relevant conditional distributions. In this way: the
necessary information is specified (for instance, the need for
knowledge of the probability distribution of unknown samples is
clearly recognized as the conceptually unavoidable informational
source); the relationship of the information gained from a
calibration experiment to the ultimate goal of calibration, i.e., to
the estimation of unknown samples, is explained; an ideal solution
is given which can serve for comparing various ways of calibration;
and a consistent and conceptually simple guideline is given for
using decision theory when solving problems of analytical chemistry
containing uncertain data. The abstract formulation is systematically
illustrated by an example taken from gas chromatography
Towards properly controlled analytical measurement methods
It is of great practical importance to develop simple methods for the
automatic detection ofthe controlled state of the analytical method
being applied. The key point is to find quantities that greatly affect
the quality of the analytical results and that can be easily estimated
during the measurement process from the measured data. The
signal-to-noise ratio has proved to be such a quantity in gas
chromatographic methods. The statistical properties of the
estimation of the signal-to-noise ratio from gas chromatographic
data have been investigated. The suggested practical method for
estimating the signal-to-noise ratio proved to be biased from a
mathematical statistical point of view, but the bias is usually not
greater than 10%. It has been shown by practical examples that the
signal-to-noise ratio affects the quality of the analytical results and
it is easy to estimate its value from practical data
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