A comprehensive two-dimensional chromatographic separation method for peak detection

Abstract

The invention discloses a peak detection method for comprehensive two-dimensional chromatographic separation, which belongs to the field of analytical chemistry. The method is based on the peak detection of the original one-dimensional separation chromatographic peak and the peak reconstruction on the two-dimensional separation plane to complete the comprehensive two-dimensional separation of the chromatographic peak detection. The detection of one-dimensional chromatographic peaks first improves data quality through smoothing and background subtraction, pre-defines the number of divisions of the chromatographic peak response interval, and completely cuts the original chromatogram, based on the intersection point of the response line and each chromatographic peak, and user-defined The threshold of the number of peak points and the unimodal characteristics of the chromatogram are used to find the chromatographic peak apex and retention time position, and by changing the number of response divisions and its influence on the peak detection results, the final one-dimensional peak detection result is obtained; the peak weight of the two-dimensional separation surface Based on the peak detection results and experimental conditions of one-dimensional separation, including tuning time and sampling frequency, and the retention time shift of chromatographic peaks in two-dimensional separation, the adjacent one-dimensional chromatographic peaks that meet the preset conditions are fused to calculate Average retention time, record and output chromatographic peak detection results for comprehensive two-dimensional separation.

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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