An Unbiased Estimation Method for Reaction Kinetic Rate Constants Based on Spectroscopy

Abstract

The invention provides an unbiased estimation method of reaction kinetic rate constant based on spectrum, which belongs to the field of chemical reaction kinetics. The method first constructs the spectral data structure, calculates the concentration distribution curve according to the initial estimated value of the reactant initial concentration and the reaction kinetic rate constant, obtains the spectral matrix, compares it with the measured spectral matrix, and obtains the error matrix; then according to the error matrix Adjust the estimated value of the reaction kinetic rate constant, recalculate the error matrix, and repeat the iteration until the error reaches a minimum; finally use the final error matrix to estimate the noise variance, add noise to the measured spectrum, and recalculate the reaction kinetic rate constant estimate value, using the unbiased estimation method, the result obtained is closer to the true value. Due to the use of an unbiased estimation method, which does not rely on other information such as the pure spectrum of the reacting substance, the influence of noise is effectively reduced, and the obtained reaction kinetic 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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