Comprehensive-two-dimensional-gas-chromatography peak detecting method

Abstract

The invention discloses a comprehensive-two-dimensional-gas-chromatography peak detecting method, and belongs to the field of analytical chemistry. The method includes the steps of detection of original one-dimensional chromatography peaks, wherein data quality is improved through smoothening, background deduction and the like, the division number of chromatography peak response intervals is predefined, an original chromatogram is completely cut, the positions of chromatography peaks and retention time are found based on the intersection points of a response line and chromatography peaks, the threshold value of the user-defined number of peak points and the single-peak characteristic of a chromatograph, and the final one-dimensional detection result is obtained by changing the corresponding division number and the influences of the number on the peak detection result; peak reconstruction on the two-dimensional separating plane, wherein adjacent one-dimensional chromatography peaks meeting preset conditions are fused based on the one-dimensional separation peak detection result, experiment conditions (including tuning time and sampling frequency) and the retention time drifting amount of chromatography peaks during two-dimensional separation, average retention time is calculated, and the comprehensive-two-dimensional-gas-chromatography peak detection result is recorded and output.

Description

technical field [0001] The invention relates to a peak detection method for comprehensive two-dimensional chromatographic separation, belonging to the field of analytical chemistry. Specifically, a peak detection method for the original one-dimensional separation of chromatographic peaks is firstly proposed. On this basis, the two-dimensional distribution map of the comprehensive two-dimensional chromatographic separation is reconstructed, and the two-dimensional drift threshold of the chromatographic peaks is defined. Based on the original one-dimensional Correlation between chromatographic peaks and comprehensive two-dimensional chromatographic separation, calculation of two-dimensional peak retention time, and peak detection. Background technique [0002] Comprehensive two-dimensional gas chromatography (GC×GC) was first proposed by Giddings J.C. Compared with the traditional one-dimensional chromatographic separation (1DGC), there are two main features of GC×GC: one is ...

AI Technical Summary

Problems solved by technology

[0004] Traditional chromatographic peak detection methods mainly include derivative methods and related derivative methods, as well as methods based on wavelet transform, but these methods usually have obvious defects, especially for peak detection problems in extremely complex systems

For example, the first-order derivative method needs to set the initial slope threshold of the peak to overcome the background drift, and it is not suitable for the detection of shoulder-shaped overlapping peaks (only one strong peak maximum point), and the second-order derivative method is less resistant to noise. , even after filtering, the remaining weak noise will have a strong impact on peak detection

The specificity proposed by the researchers is for the peak detection method in the comprehensive two-dimensional chromatographic separation, or the comprehensive two-dimensional chromatographic peak detection method developed on the basis of the traditional one-dimensional peak detection method, such as Watershed algorithm, Drain algorithm and The methods based on probability calculations have the problems of poor adaptability, slow calculation speed, and the accuracy of the results need to be improved to varying degrees.

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