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Method, system, device and medium for analyzing mass spectrum ion peak of organic matter

An analysis method and ion peak technology, applied in the field of analysis of mass spectrometry ion peaks, can solve the problems of cumbersome, inefficient, and low reliability in the analysis process of mass spectrometry ion peaks, and achieve the effect of improving the efficiency of structure analysis and the reliability of results

Inactive Publication Date: 2020-05-01
GUIZHOU INST OF TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0006] In view of the above problems, the present invention proposes a method, system, device and medium for analyzing mass spectrum ion peaks of organic substances, which are used to analyze mass spectrum data of organic substances containing only three elements of carbon, hydrogen and oxygen, mainly to solve the analysis of mass spectrum ion peaks The problem of cumbersome process, low efficiency and low reliability

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  • Method, system, device and medium for analyzing mass spectrum ion peak of organic matter
  • Method, system, device and medium for analyzing mass spectrum ion peak of organic matter
  • Method, system, device and medium for analyzing mass spectrum ion peak of organic matter

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Embodiment 1

[0032] Such as figure 1 As shown, this embodiment proposes a method for analyzing the mass spectrum ion peaks of organic substances, including:

[0033] S1, obtain the mass-to-charge ratio m / z of the ion peak of the organic matter to be analyzed, and determine the ion mass m to be analyzed corresponding to the ion peak;

[0034] S2, round up the ion mass m to be analyzed to obtain the ion mass integer m 1 ;

[0035] S3, determining the chemical formulas of all candidate ions corresponding to the ion peak according to preset conditions;

[0036] S4, obtain the theoretical mass m of all corresponding candidate ions 2 , to calculate the theoretical mass m 2 The absolute value of the difference from the mass m of the ion to be analyzed|m-m 2 |;

[0037] S5, acquiring the error threshold e of the ion mass according to the resolution of the mass spectrometer;

[0038] S6, screening absolute value|m-m 2 |Chemical formulas less than the error threshold e.

[0039] The above s...

Embodiment 2

[0045] An unknown substance only contains three elements of CHO. When it is analyzed by liquid chromatography-mass spectrometry with a mass spectrometry resolution of 0.01, it is found that the substance can produce a fragment ion peak with a mass-to-charge ratio m / z of 161.04. Try Analyze the ion peak.

[0046] Solution: (1) The ion mass corresponding to the ion peak is 161.04, and it is rounded to get m 1 =161.

[0047] (2) According to the condition H=m 1 -12C-16O, H≤2C+3, C≥O-2, C>0, H≥C-4 and H>0 determine the chemical formulas of all candidate ions corresponding to ion peaks include: [C 12 h 17 ], [C 11 h 13O], [C 10 h 9 o 2 ], [C 9 h 5 o 3 ], [C 8 h 17 o 3 ], [C 7 h 13 o 4 ], [C 6 h 9 o 5 ], [C 5 h 5 o 6 ].

[0048] (3) Calculate the theoretical mass m of each candidate ion 2 and the absolute value of the difference between it and the ion mass m to be analyzed|m-m 2 |As shown in the table below:

[0049]

[0050] (4) Determining the error t...

Embodiment 3

[0053] An unknown substance only contains three elements of CHO. When it was analyzed by liquid chromatography-mass spectrometry with a mass spectrometry resolution of 0.1, it was found that the substance produced a fragment ion peak with a mass-to-charge ratio m / z of 161.0. The ion peaks were resolved.

[0054] Solution: (1) The ion mass corresponding to the ion peak is 161.0, and it is rounded to get m 1 =161.

[0055] (2) According to the condition H=m 1 -12C-16O, H≤2C+3, C≥O-2, C>0, H≥C-4 and H>0 determine the chemical formulas of all candidate ions corresponding to ion peaks include: [C 12 h 17 ], [C 11 h 13 O], [C 10 h 9 o 2 ], [C 9 h 5 o 3 ], [C 8 h 17 o 3 ], [C 7 h 13 o 4 ], [C 6 h 9 o 5 ], [C 5 h 5 o 6 ].

[0056] (3) Calculate the theoretical mass m of each candidate ion 2 and the absolute value of the difference between it and the ion mass m to be analyzed|m-m 2 |As shown in the table below:

[0057]

[0058] (4) Determine the error thr...

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Abstract

The invention discloses a method, a system, a device and a medium for analyzing a mass spectrum ion peak of an organic matter, and relates to mass spectrometry detection. The method comprises: acquiring a mass-to-charge ratio m / z of the organic matter ion peak to be analyzed, and determining the mass m of an ion to be analyzed and corresponding to the ion peak; rounding the mass m of the ion to beanalyzed to obtain an ion mass integer m1; determining chemical formulas of all candidate ions corresponding to the ion peak according to a preset condition; acquiring the theoretical mass m2 of allthe corresponding candidate ions, and calculating absolute values | m- m2 | of differences between the theoretical mass m2 and the mass m of the ion to be analyzed; acquiring an error threshold e of the ion mass according to a resolution ratio of a mass spectrometer; and selecting the chemical formulas with the absolute values | m-m2 | smaller than the error threshold e. The method, the system, the device and the medium have the beneficial effect that by being used for analyzing the mass spectrum ion peak of the organic matter only containing three elements of carbon, hydrogen and oxygen, being helpful for accurately selecting out possible ion chemical formulas, and thereby greatly improving the structural analysis efficiency and result reliability of an unknown chemical.

Description

technical field [0001] The invention relates to the field of mass spectrometry detection, in particular to a method, system, device and medium for analyzing mass spectrometric ion peaks of organic substances. Background technique [0002] There are a large number of organic compounds containing only three elements of carbon, hydrogen and oxygen in nature, such as sugars, fatty acids, phenols, quinones, flavonoids, terpenes, steroids and other compounds and their derivatives. The identification of the structures of these organic substances containing only carbon, hydrogen and oxygen is the basis for the related research and utilization of these substances. [0003] Mass spectrometry is a commonly used method for compound structure identification. It has the advantages of high resolution, good selectivity, and fast sensitivity. It plays a huge role in determining the molecular weight of compounds, analyzing compound structures, and studying chemical reaction mechanisms. Gas c...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N30/86G01N30/06G01N30/72
CPCG01N30/8696G01N30/06G01N30/72
Inventor 石宁
Owner GUIZHOU INST OF TECH
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