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Method for peak-splitting decoupling of chemical reaction process or chemical structure of substance

A technology of chemical reaction and material structure, applied in the field of peak fitting, can solve the problems of inability to obtain peak decoupling, large error, small degree of overlap, etc.

Pending Publication Date: 2020-09-25
BEIJING UNIV OF CHEM TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] However, when performing peak decoupling on these curves or spectra, due to different methods, the results obtained are also different, resulting in large errors, and even the opposite decoupling results. Therefore, it is necessary to base on the chemical reaction itself or the material structure itself properties to establish a principled approach to peak decoupling
Theoretically, when fitting peaks, the more sub-peaks there are, the better the fitting parameter R 2 will be higher, but the more sub-peaks, the greater the degree of overlap between peaks, which cannot effectively decouple different types of reactions or different types of material structures, and when the number of sub-peaks is small, it is impossible to obtain The ideal result of peak decoupling, therefore, a reasonable peak fitting goal is to ensure the degree of fit R 2 Under the premise of , try to minimize the overlap between two adjacent sub-peaks

Method used

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  • Method for peak-splitting decoupling of chemical reaction process or chemical structure of substance
  • Method for peak-splitting decoupling of chemical reaction process or chemical structure of substance
  • Method for peak-splitting decoupling of chemical reaction process or chemical structure of substance

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Embodiment 1

[0032] The thermal decomposition process of organic and inorganic substances was investigated by thermogravimetry. Choose butyl rubber for organic matter and calcium carbonate for inorganic matter. The mass loss rate curves (DTG curves) of the two thermal decomposition processes are shown in the accompanying drawings image 3 with Figure 4 shown. The DTG curve of butyl rubber conforms to the characteristics of normal distribution function, and the DTG curve of calcium carbonate conforms to the characteristics of non-normal distribution function. The decomposition process of butyl rubber involves the interaction between protons, which conforms to the Gaussian distribution curve.

Embodiment 2

[0034] The structural characteristics of oil shale can be obtained by 13 The C nuclear magnetic resonance spectrum is analyzed, and various structures of carbon have been classified and summarized in the literature. The accompanying drawings Figure 5 The organic matter of Huadian oil shale was analyzed according to the following references 13 The C nuclear magnetic resonance spectrum has carried out the peak fitting:

[0035] Zhao X, Liu Z, Lu Z, Shi L, Liu Q. A study on average molecular structure of eight oil shale organic matters and radical information during pyrolysis. Fuel, 2018, 219: 399-405.

[0036] Since NMR involves the interaction between protons, a Gaussian distribution function is used for fitting, and the fitting constraints are as follows:

[0037] (1) The peak position of each fitting sub-peak is limited according to the chemical shift range of various carbon structures in the above literature;

[0038] (2) The half-peak width of each fitted sub-peak is no...

Embodiment 3

[0041] Catalyst carbon deposition is one of the important reasons leading to catalyst deactivation. The type of carbon deposition on the catalyst can be determined by X-ray photoelectron spectroscopy (XPS). Image 6 The XPS patterns of carbon-deposited catalysts with different degrees of deactivation are shown. Since the XPS measurement involves the interaction between electrons, the Lorentz distribution function is used for peak fitting, and the fitting constraints are as follows:

[0042] (1) The peak position of each fitting sub-peak is limited according to the binding energy range in the above-mentioned standard spectral library;

[0043] (2) The half-width of each fitted sub-peak does not exceed 2.8eV (binding energy);

[0044] (3) The distance between the peaks of adjacent sub-peaks is not less than 1eV (binding energy).

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Abstract

The invention discloses a method for peak-splitting decoupling of a chemical reaction process or a chemical structure of a substance. According to the method, a peak division function is selected according to the regular characteristics of a chemical reaction or the chemical structure characteristics of substances, peak division fitting limiting conditions are set, and the number of sub-peaks is judged jointly according to the fitting degree R2 of a peak division result and the overlapping degree between the sub-peaks. The method provided by the invention is suitable for analyzing overlapped complex chemical reaction processes or complex substance structures. The method has the characteristics of simplicity and feasibility, and can be used for analyzing various curves or maps including thermogravimetry, mass spectrometry, nuclear magnetic resonance, paramagnetic resonance, infrared spectroscopy, Raman spectroscopy, X-ray photoelectron spectroscopy, X-ray diffraction, gas chromatography, liquid chromatography and the like.

Description

technical field [0001] The invention constructs a peak-splitting fitting method for decoupling the chemical reaction process or analyzing the chemical structure of substances. Background technique [0002] Analyzing the composition of products is a conventional method for studying elementary reactions. The kinetics of the reaction process can be established according to the amount of product produced or the consumption of reactants. However, such a research method is not suitable for complex reactions. During the reaction process, from the raw material to the reaction process to the product is usually a process in which multiple elementary reactions occur in parallel, partially overlapped or sequentially. It is undoubtedly difficult to obtain accurate information from the perspective of the final product, so the online research method is adopted It is an effective method for analyzing complex reaction processes. For example, for thermal reactions of compounds, thermogravimet...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N5/04G01N24/08G01N21/65G01N23/2273
CPCG01N5/04G01N21/65G01N23/2273G01N24/088
Inventor 石磊张瑞荣刘振宇刘清雅
Owner BEIJING UNIV OF CHEM TECH
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