Unbiased estimation method for reaction kinetics rate constant based on spectrum

Abstract

The invention provides an unbiased estimation method for a reaction kinetics rate constant based on the spectrum and belongs to the field of chemical reaction kinetics. The method comprises steps of firstly, constructing a spectral data structure, calculating a concentration distribution curve according to initial estimated values of initial concentrations of reactants and reaction kinetics rate constants, obtaining a spectral matrix, and comparing the spectral matrix with a measured spectral matrix to obtain an error matrix; adjusting an estimated value of the reaction kinetic rate constant according to the error matrix, recalculating the error matrix, and repeating iteration till the error reaches the minimum value; and lastly, estimating a noise variance by using the final error matrix,adding noise to the spectrum obtained by measurement, recalculating a reaction kinetics rate constant estimated value, and utilizing the unbiased estimation method to obtain the result which is closer to a real value. The unbiased estimation method is utilized, the method is independent of the pure spectrum and other information of reaction substances, the influence of noise is effectively reduced, and the obtained reaction kinetics rate constant is more accurate.

Description

technical field [0001] The invention belongs to the field of chemical reaction kinetics, in particular to an unbiased estimation method of reaction kinetic rate constant based on spectrum. Background technique [0002] Establish an accurate kinetic model of the chemical reaction process in order to reasonably predict and effectively control the chemical reaction process, which can not only ensure the safety of the entire production process, but also improve chemical production efficiency, reduce costs, and maximize economic benefits. It is of great significance to the modern chemical industry. An accurate reaction kinetic model includes model structure and model parameters. Establishing the model structure requires not only a good understanding of the reaction mechanism of the chemical reaction process, but also reasonable assumptions based on the type of reactor and the characteristics of the research problem. It is also very important how to optimize the model parameters...

AI Technical Summary

Problems solved by technology

The reaction rate constants can be estimated relatively quickly from the spectra using this method, but no further studies of experimental error and measurement noise were performed

In order to make up for this defect, the constrained least squares method of estimating the reaction rate constant by using the spectrum is also proposed, but the effect of this method is greatly reduced when the pure spectrum of the participating species is difficult to obtain

Therefore, the existing methods for estimating reaction kinetic rate constants still have defects and need to be improved.

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