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A Chromatographic Peak Selection Method

A chromatographic peak and threshold method technology, applied in the field of detection and analysis, can solve problems such as the inability to include small peaks, and achieve the effect of avoiding instability and improving adaptability.

Active Publication Date: 2021-01-29
CHINA TOBACCO HUNAN INDAL CORP
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The classic peak selection algorithm generally selects the peak positions with obvious peaks in the total ion current diagram, and cannot include small peaks buried in large peaks

Method used

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  • A Chromatographic Peak Selection Method
  • A Chromatographic Peak Selection Method
  • A Chromatographic Peak Selection Method

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0033] Peak selection process analysis:

[0034] This embodiment analyzes the calculation process of the proposed algorithm of the present invention, such as figure 1 shown.

[0035] 1) figure 2 The figure above shows the peak selection results after weighted peak index calculation. As can be seen from the plot, all chromatographic peaks have been selected, but there are still many flat areas and outlier data points identified as peaks.

[0036] 2) figure 2 The middle panel of is the peak selection result calculated by the coefficient of variation threshold method. After undergoing this method screening, many flat peaks were removed from the list.

[0037] 3) figure 2 The figure below is the peak selection result after local search and local peak sieving threshold. Compared with the previous step, this step further screens out unreasonable chromatographic peaks through local comparison. For example, the tail part of the large peak near 4.9min is effectively removed b...

Embodiment 2

[0039] Embedded peak analysis case:

[0040] This example gives a case of embedding peak analysis. Such as image 3 As shown, at the retention time 3.84min and 3.85min, the two peaks overlap more seriously. Only the peak at 3.85 min was automatically obtained using commercial software (Agilent Workstation). The algorithm of the present invention locates two peaks (respectively at 3.84min and 3.85min) after the calculation of the m / z curve by m / z curve is completed. Still not deleted by the algorithm, they are all identified as chromatographic peaks. In order to further verify its practical significance, a mixed mass spectrometry method was used to characterize the two peaks. It can be calculated that 1-Hexanol can be detected at 3.84min, and 5-Hepten-2-one,6- methyl-, consistent with the real experimental results. Analysis of this chromatographic data using commercial software will miss 1-Hexanol.

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Abstract

The invention discloses a method for selecting chromatographic peaks. The method first calculates the weighted peak index for all retention time points, selects a certain number of chromatographic peaks, and then successively uses the variation coefficient control method and a local comparison strategy to remove unreasonable peaks to get the final peak selection results. This method is a zero-order method that does not involve the calculation of first-order or higher-order derivatives, and is easy to implement; this method uses tensor data, and can select small peaks contained in large peaks, which is conducive to locating hidden components that are not easy to detect; this method provides Interactive parameters such as weighted peaking index, coefficient of variation threshold, local bandwidth rule, and local peak sieving threshold are provided, and users can quickly lock a reasonable peak selection scheme by adjusting these parameters.

Description

technical field [0001] The invention relates to a chromatographic peak selection method, in particular to a chromatographic coelution peak analysis method and a mixed mass spectrum analysis method, and belongs to the technical field of detection and analysis. Background technique [0002] Gas chromatography-mass spectrometry (GC-MS) technology is one of the most widely used techniques in the qualitative and quantitative analysis of complex samples. With the increasing capacity of the NIST mass spectral library launched by the National Bureau of Standards, GC-MS has become a complex The preferred analytical technique for volatile and semi-volatile small organic compounds in samples. However, it is often difficult to completely separate the chromatographic peaks in actual chromatographic fingerprints, and chromatographic co-eluting peaks are very common, mainly due to the limitation of the separation ability of the gas chromatographic hardware itself, and secondly, the limitat...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G01N30/86G01N30/02G01N30/72
CPCG01N30/02G01N30/72G01N30/8634G01N30/8637
Inventor 伍毅子杨华武魏维伟孔波李燕春庹苏行钟科军陈增萍尹双凤
Owner CHINA TOBACCO HUNAN INDAL CORP