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Method for analyzing mixture component

A mixture and algorithm technology, applied in the field of chemical analysis, can solve problems such as inability to meet, and achieve the effect of low cost, low personnel requirements, and low personnel requirements

Active Publication Date: 2014-07-23
广州分子信息科技有限公司
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0021] However, in actual chemical analysis, a mixture sample, such as a traditional Chinese medicine sample or a milk sample, has a constant concentration ratio of each component, so it cannot meet the above two conditions for the application of the EM series method

Method used

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Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0115] Embodiment 1: Apply the method of the present invention to analyze aviation kerosene on the gas chromatography-mass spectrometry analyzer

[0116] 1. Experimental conditions

[0117] An aviation kerosene sample (purchased in the market) was analyzed on an Agilent gas chromatography-mass spectrometry analyzer. The chromatographic column model was HP5-MS. The temperature control was first at 30°C for 5 minutes, and then the temperature was raised from 30°C to 300°C , the heating rate is 10°C / min. Since aviation kerosene is a complex mixture, it mainly contains many alkane and aromatic components with similar structures, and many components belong to isomers, so the degree of mixing is very complicated; Hyphenated analyzers cannot be completely separated.

[0118] The mixture is analyzed by the above-mentioned instrument to obtain a TIC (Total Ion Current) spectrum, of which the TIC spectrum at 14 to 15 minutes from the peak is shown in image 3 . Data sampling was per...

Embodiment 2

[0130] Embodiment 2: Apply the method of the present invention to analyze volatile substances on a gas chromatography-mass spectrometry analyzer

[0131] 1. Experimental conditions:

[0132] A aviation kerosene sample (obtained by a conventional method experiment) obtained by hydrogenation of seaweed oil was analyzed on an Agilent gas chromatography-mass spectrometry analyzer. , and then increase the temperature from 30°C to 300°C at a rate of 10°C / min.

[0133] The mixture is analyzed by the above-mentioned instrument to obtain a TIC (Total Ion Current) spectrum, among which the TIC spectrum from the peak of 800 to 850 seconds is shown in Figure 8 . Figure 8 It can be seen that there is a peak in the interval from 827 to 832 seconds, but the peak shape is asymmetrical. I don't know if this peak is a peak of pure components. Therefore, data sampling was performed on the spectra from 827 to 832 seconds, and a total of 17 data samples were taken. The obtained series of mixt...

Embodiment 3

[0157] Embodiment 3: MREM algorithm applies the method of the present invention to analyze volatile substances on a gas chromatography-mass spectrometry analyzer

[0158] On the same data as in Example 2, the MREM method was applied, and the same results as in Example 2 were obtained.

[0159] MREM method application parameters:

[0160] Peak lock interval: the entire interval, m / z=50~150 (that is, it is not specified whether to use a specific peak, it is not necessary to specify a specific peak, let the MREM method find it by itself). Number of locked peaks: only one locked at a time.

[0161] Optimization method: simulated annealing method for local optimization (reference ③ above).

[0162] Optimization times: 30 times.

[0163] When using the MREM algorithm, in the data of Example 2, after using the above parameters, 30 reconstructed pure spectra can be obtained. After removing the same reconstructed pure spectra, the same result as in Example 2 is obtained, that is, 4 ...

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Abstract

The invention relates to a method for analyzing mixture components mixture component. The method includes the steps of: (1) separating a mixture sample with chromatographic technology to obtain a preliminary chromatogram; (2): carrying out a sampling operation to any zone of the preliminary chromatogram obtained through the step (1) as required to obtain a series of chromatograms in different retention times, wherein the series of chromatograms is called a mixture chromatogram; and (3): with series methods of an entropy minimization algorithm, carrying out a calculation operation with the mixture chromatograms obtained through the step (2) to obtain each reconstructed pure chromatogram and each corresponding pseudo concentration. According to the method of the invention, with the combination of the chromatographic technology with the entropy minimization algorithm, the dependence of component separation in the prior art is mainly overcome and a separation operation is no longer important. Each component in a mixture needs not to be separated out thoroughly and meanwhile prerequisites for using the entropy minimization algorithm are achieved. The method is universal, is quick and high-efficiency and is low in cost. Requirements on operation staffs are not high and the method has a great application prospect.

Description

technical field [0001] The invention relates to the field of chemical analysis, in particular to a method for analyzing the components of a mixture. Background technique [0002] In the existing analytical methods, the analysis of each component in the mixture mainly utilizes various chromatographic analysis methods, that is, the difference in chemical and physical properties of each component in the mixture on the mobile phase and the stationary phase in various chromatograms is used, so that each component is The movement speed in the chromatogram is different, so that each component passes through the detector (such as ultraviolet, infrared, mass spectrometry, etc.) at different times to obtain various spectra, so as to separate and distinguish the components in the mixture. [0003] Analysis status of the whole composition of the mixture: [0004] To analyze the components in a complex mixture, the common analysis method is chromatography under many different conditions...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N30/86
CPCG01N30/8675G01N30/8679G01N30/8631
Inventor 张华俊应宁
Owner 广州分子信息科技有限公司
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