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Non-targeted recognition method for trace organic pollutant conversion products in environmental medium

A technology for organic pollutants and transformation products, which is applied in the direction of measuring devices, instruments, scientific instruments, etc., and can solve the problems of incomplete peak identification of mass spectrometry products, time-consuming and labor-intensive problems, etc.

Pending Publication Date: 2020-09-25
NANJING UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0004] In view of the above technical problems, the present invention provides a comprehensive and specific non-targeted identification method for identifying the conversion products of trace organic pollutants in environmental media, which can effectively solve the problems of incomplete identification of mass spectrometry product peaks in complex matrices, time-consuming and labor-intensive problems, etc.

Method used

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  • Non-targeted recognition method for trace organic pollutant conversion products in environmental medium
  • Non-targeted recognition method for trace organic pollutant conversion products in environmental medium
  • Non-targeted recognition method for trace organic pollutant conversion products in environmental medium

Examples

Experimental program
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Embodiment 1

[0035] What this embodiment identifies is the conversion product of diclofenac (drugs and personal care products) in aerobic activated sludge (water environment). The specific on-board and product identification process is as follows:

[0036] (1) On-board testing of samples

[0037] The chromatographic conditions are as shown in Table 1:

[0038] Table 1: Chromatographic conditions of embodiment 1

[0039]

[0040]

[0041] Mass spectrometry conditions: the scanning range of primary mass spectrometry is 50-1000Da, the scanning range of secondary mass spectrometry is 50-1200Da, curtain gas is 35psi, Gas 1 is 55psi, Gas 2 is 35psi, temperature is 550℃, DP is -80, CE is 30± 15. The total ion chromatogram obtained by mass spectrometry is as follows: Figure 4 shown.

[0042] (2) Data format transcoding

[0043] Scan the original mass spectrometry data (.will format file) of the sample, import MSConvert software for transcoding, and convert the original mass spectrometr...

Embodiment 2

[0052] The environmental medium of this embodiment is different from that of Example 1. It is the conversion product of diclofenac (drugs and personal care products) in indoor air (gas environment). Other operating procedures are the same as those of Example 1. The specific process of on-boarding and product identification is as follows :

[0053] (1) On-board testing of samples

[0054] Chromatographic conditions shown in Table 2:

[0055] Table 2: Chromatographic conditions of embodiment 2

[0056] time (min) 0.1% Ammonia-water solution (A) 0.1% ammonia-methanol solution (B) 0 90％ 10％ 2 90％ 10％ 5 60％ 40％ 8 30％ 70％ 10 10％ 90％ 20 10％ 90％ 22 30％ 70％ 25 60％ 40％ 28 90％ 10％ 30 90％ 10％

[0057] Mass spectrometry conditions: the scanning range of primary mass spectrometry is 50-1000Da, the scanning range of secondary mass spectrometry is 50-1200Da, curtain gas is 35psi, Gas 1 is 55psi, Gas 2 is 35psi, te...

Embodiment 3

[0068] The object of trace organic pollutants identified in this example is different from that in Example 1. What needs to be identified specifically is metalaxyl, an organic pesticide compound. Other operations are the same as in Example 1. The specific identification process is as follows:

[0069] (1) On-board testing of samples

[0070] The chromatographic conditions are as shown in Table 3:

[0071] Table 3: Chromatographic conditions of embodiment 3

[0072] time (min) 0.1% Ammonia-water solution (A) 0.1% ammonia-methanol solution (B) 0 90％ 10％ 2 90％ 10％ 5 60％ 40％ 8 30％ 70％ 10 10％ 90％ 20 10％ 90％ 22 30％ 70％ 25 60％ 40％ 28 90％ 10％ 30 90％ 10％

[0073] Mass spectrometry conditions: the scanning range of the primary mass spectrometer is 50-1000Da, the scanning range of the secondary mass spectrometry is 50-1200Da, the curtain gas is 35psi, the gas 1 is 55psi, the gas 2 is 35psi, the temperature is ...

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Abstract

The invention discloses a non-targeted recognition method for trace organic pollutant conversion products in an environmental medium. The method comprises the steps of:carrying out liquid chromatography-tandem high-resolution mass spectrometry detection to obtain sample mass spectrometry data; processingthe data by data pre-processing software; importing the data into a molecular secondary spectrogram similar processing platform to carry out similar processing; and importing the processed data into molecular network visualization software to visualize a network atlas, judging possible conversion product mass spectrum peaks according to the areas where the parent compound and the known product are located, and speculating and confirming the structural formula according to the correspondingsecondary mass spectrum of the parent compound and the known product. The non-targeted recognition of the molecular network adopted by the invention can specifically recognize the conversion product mass spectrum peak of the target compound; the CFM-ID secondary spectrogram prediction software can provide a secondary spectrogram of the conversion product without a standard substance, so that the confirmation of the structural formula of the conversion product is facilitated.

Description

technical field [0001] The invention relates to the technical field of analysis of trace organic pollutants in environmental media, in particular to a non-target recognition method for transformation products of trace organic pollutants in environmental media. Background technique [0002] In recent years, as people pay more and more attention to human health, trace organic pollutants in environmental media have become the focus of research because of their negative ecological effects. In environmental media, trace organic pollutants generally undergo chemical and biological transformations to produce various transformation products, which may be more toxic than the parent compounds, but there are few related studies. This is mainly limited by the shortcomings of the identification technology for the conversion products of trace organic pollutants in the complex matrix of environmental media. [0003] The identification of the transformation products of trace organic pollut...

Claims

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Application Information

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IPC IPC(8): G01N30/02G01N30/06G01N30/72G01N30/86
CPCG01N30/02G01N30/06G01N30/72G01N30/8631G01N30/8679
Inventor 耿金菊吴刚任洪强许柯
Owner NANJING UNIV