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Comprehensive two-dimensional gas chromatography modulation peak multi-level limitation classification method based on characteristic value confirmation

A two-dimensional gas chromatography and eigenvalue technology, which is used in the field of automatic classification of second-dimensional modulation peaks, which can solve the problems of large differences in mass spectrometry similarity and failure to achieve the expected goals of researchers.

Inactive Publication Date: 2020-06-12
XIANGTAN UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, the mass spectrum similarity of overlapping peaks or peaks with low signal-to-noise ratio between samples from different sources is quite different, which cannot meet the researchers' expected goals

Method used

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  • Comprehensive two-dimensional gas chromatography modulation peak multi-level limitation classification method based on characteristic value confirmation
  • Comprehensive two-dimensional gas chromatography modulation peak multi-level limitation classification method based on characteristic value confirmation
  • Comprehensive two-dimensional gas chromatography modulation peak multi-level limitation classification method based on characteristic value confirmation

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Experimental program
Comparison scheme
Effect test

Embodiment 1

[0056] Embodiment 1 simulates each in the 3D number matrix 2 Intelligent classification of D modulation peaks

[0057] The simulated 3D array is cut and spliced ​​from real GC×GC-qMS data to explain the working principle of the ICMP algorithm. First, the simulated 3D array is converted into a "2D slice tile set", and then the wavelet method is used to detect peak (peak cluster) information. First, in Figure 7 (a) In the part of the curve, the wavelet method can well estimate the apex and width of the peak (peak start point to peak end point) under different signal-to-noise ratios. In order to distinguish different peaks (peak clusters), ICMP according to 2 D Chromatographic retention time constraints for peak (peak cluster) classification. Such as Figure 7 as shown in (b), 2 The sum of peak groups with D coordinates between 138dot-166dot 2 Peak groups with D coordinates between 173dot-190dot were divided. However, compounds of similar structure are often found in 2 ...

Embodiment 2

[0058] Each of embodiment 2 plant extract GC × GC-qMS array 2 D modulation peak classification results

[0059] GC×GC-qMS analysis of Thuja essential oil:

[0060] GC condition 1: Rtx-5Sil MS (30m×0.25mm×0.25μm)+BPX-50 (2.5m×0.1mm×0.1μm); column temperature: 100°C, inlet temperature: 280°C; split ratio 20 : 1; injection volume: 1.0 μL; heating program: 100°C (hold for 2min), raise the temperature to 280°C at 2°C / min, and hold for 5min.

[0061] GC condition 2: Rtx-wax(30m×0.25mm×0.25μm)+BPX-5(2.5m×0.1mm×0.1μm); column temperature: 50℃, inlet temperature: 250℃; split ratio 20: 1. Injection volume: 1.0 μL; temperature rise program: 50°C (hold for 2min), raise the temperature to 250°C at 2°C / min, and hold for 40min.

[0062] MS condition 1: carrier gas: helium; carrier gas control method: constant linear velocity; ionization method: EI; ion source temperature: 200°C; chromatographic interface temperature: 300°C; acquisition method: full scan mode (SCAN); scanning Speed: 20000...

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PUM

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Abstract

The invention relates to a comprehensive two-dimensional gas chromatography modulation peak intelligent classification method, and a second-dimensional (2D) modulation peak is derived from a comprehensive two-dimensional gas chromatography (GC * GC)-mass spectrometry (MS) combined instrument, and comprises three levels of restrictions. The method can be used for positioning a co-flow region in a GC * GC-MS three-dimensional (3D) array of a complex system, and is convenient for mathematical separation. According to the scheme, the method comprises the following steps: 1) converting original data into a tiled matrix of two-dimensional (2D) slices; 2) making background deduction and peak top (width) calculation; 3) taking a 2D peak top point, a peak starting point or a peak end point time difference as a first limit; 4) constructing a 2D peak-top submatrix, with the first-dimensional (1D) profile extreme value number as the second limit, (5) calculating the third limit based on a movingwindow and the characteristic value of 2D modulation peak mass spectrum information, and (6) calculating a rank graph and analyzing a co-current peak. The scheme is rapid in operation and reliable inresult under the proper parameter setting condition.

Description

technical field [0001] The invention belongs to the technical field of comprehensive two-dimensional gas chromatography analysis, and in particular relates to an automatic classification of the second dimension ( 2 D) Method of modulating peaks. Background technique [0002] Comprehensive two-dimensional gas chromatography (GC×GC) is a new separation and analysis technique that combines the first dimension ( 1 D) The effluent from the column is reinjected into the second dimension ( 2 D) Re-separation and detection in the chromatographic column solves the problem of insufficient peak capacity when traditional one-dimensional gas chromatography separates complex samples. In this split system, 2 D modulation peak matrix in 1 The D direction is superimposed according to a certain modulation period to form a GC×GC three-dimensional (3D) array, and researchers can obtain accurate qualitative and quantitative information from independent 3D peaks. However, the GC×GC array of ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N30/86
CPCG01N30/8634
Inventor 贺敏彭干王淼洪亮
Owner XIANGTAN UNIV
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