CN113607867B - Double-overlap spectrum peak analysis method based on peak body mapping - Google Patents
Double-overlap spectrum peak analysis method based on peak body mapping Download PDFInfo
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Abstract
The invention discloses a double-overlap spectrum peak analysis method based on peak-to-body mapping, which comprises the following steps: positioning the position of an overlapped characteristic peak in the map, and determining the boundary of the overlapped characteristic peak; according to the characteristic distribution of the overlapped characteristic peaks, the number and the positions of the single peaks are statistically analyzed; determining left and right boundaries of double overlapping spectrum peaks, and determining symmetry axes of each single peak in a double overlapping spectrum peak area; and combining the existing half-edge peak body, mapping the existing half-edge peak body by taking a vertical line as a symmetry axis, and analyzing the double-overlapping spectrum peak into independent single peaks. The invention solves the problems that the double-spectrum peaks of the spectrograms such as infrared spectrum, raman spectrum, gas chromatograph and the like in the sample detection process cannot be separated and are difficult to locate accurately, solves the problem of analysis of the double-spectrum peaks in the spectrograms, and improves the separation analysis level of the double-spectrum peaks in the spectrograms.
Description
Technical Field
The invention relates to the technical field of spectrogram detection, in particular to a double-overlap spectrum peak analysis method based on peak-to-body mapping.
Background
In various spectrogram detection processes, for example, in the spectrum/chromatographic detection process, the detected spectrogram has the phenomenon of spectrum peak overlapping due to various reasons such as material property factors, experimental condition factors, environmental factors and the like.
At present, no good analysis method is adopted for double-overlapping spectrum peaks, so that an error exists in judgment of a spectrum detection result.
Disclosure of Invention
In order to overcome the defects in the prior art, the invention provides a double-overlapping spectrum peak analysis method based on peak body mapping, which can analyze Cheng Shanti peaks of double-overlapping spectrum peaks, improve detection results, correct detection deviation and has very important significance for the development of the spectrogram detection field.
In order to achieve the above purpose, the present invention adopts the following technical scheme, including:
a dual-overlap spectrum peak analysis method based on peak-to-body mapping comprises the following steps:
S1, extracting double overlapping spectrum peaks;
s2, determining left and right boundaries of a double-overlapping spectrum peak;
S3, according to the single peak position in the double-overlap spectrum peak, making a vertical line perpendicular to the left and right boundary connecting lines from the peak top of the single peak, wherein the vertical line is a symmetrical axis, and calculating the distance from the peak edge line to the symmetrical axis from the peak top to the peak bottom connecting line; the peak edge line is a peak edge line close to the symmetry axis;
The function defining each point on the dual overlap spectral peak to the symmetry axis is: i m = f (x); the distance from the peak edge line to the symmetry axis is as follows:
wherein Deltax is the distance from the peak edge line to the symmetry axis, n is the peak value height, n is 0-h, and h is the peak height;
s4, taking the symmetrical axis as the center according to the distance delta x from the peak edge line to the symmetrical axis, taking the mapping points with the same distance from the peak top to the peak bottom connecting line on the other side of the symmetrical axis, wherein the distance formula is that
The mapping points are connected to form a complete single peak with the peak edge line close to the symmetry axis.
In the step S1, firstly, eliminating peaks with signal-to-noise ratios lower than a set threshold in a spectrogram; identifying single peaks in the spectrogram according to the spectral peak characteristics, and eliminating the single peaks in the spectrogram; and finally, determining double overlapping spectrum peaks which accord with the characteristics of the double overlapping spectrum peaks.
In step S2, baseline correction is performed on the dual-overlapping spectrum peak to obtain a horizontal baseline, and then the left boundary and the right boundary of the dual-overlapping spectrum peak are determined, which is specifically as follows:
using a connecting line, starting from a tangent position with one side baseline of the peak to a tangent position with the other side baseline of the peak; using a gaussian function, the boundary position and region extent of the dual overlapping spectral peaks are verified.
And verifying each single peak according to the peak area of each single peak obtained by analysis, wherein the peak area of each single peak is required to be smaller than the peak area of the double-stacked spectrum peak, and the sum of the peak areas of each single peak is required to be larger than the peak area of the double-stacked spectrum peak.
And (3) carrying out convolution calculation on the double-overlapping spectrum peak area within the left and right boundaries of the double-overlapping spectrum peak:
Wherein, f (·) and g (·) are functions; h. k are function independent variables;
And calculating the number of peaks and the number of troughs of the region after convolution calculation, wherein the number of peaks=the number of troughs+1, calculating the number of single peaks contained in the fitted double-overlapping spectrum peaks, and positioning the double-overlapping spectrum peaks.
The calculation formula of the peak area is:
wherein L is the left boundary of the peak; r is the right boundary of the peak; a is the peak area.
The invention has the advantages that:
(1) According to the characteristic distribution of the double-overlapping characteristic peaks, the number and the positions of single peaks are statistically analyzed, the left and right boundaries of the double-overlapping spectrum peaks are determined, and the symmetry axis of each single peak is determined in the double-overlapping spectrum peak area; and combining the existing half-edge peak body, mapping the existing half-edge peak body by taking a vertical line as a symmetrical axis, and analyzing the double-overlapping spectrum peak into independent monomer peaks. The invention solves the problems that the double-spectrum peaks of the spectrograms such as infrared spectrum, raman spectrum, gas chromatograph and the like can not be separated and are difficult to locate accurately, solves the problem of analysis of the double-spectrum peaks in the spectrograms, improves the separation analysis level of the double-spectrum peaks in the spectrograms, improves the detection result, corrects the detection deviation, and has very important significance for the development of the spectrogram detection field.
Drawings
Fig. 1 is a flow chart of a dual overlap spectrum peak analysis method based on peak-to-body mapping.
Fig. 2 is a schematic diagram of the dual fold characteristic peaks.
Fig. 3 is a schematic representation of a single peak mapping in a dual fold characteristic peak.
Detailed Description
The following description of the embodiments of the present invention will be made clearly and completely with reference to the accompanying drawings, in which it is apparent that the embodiments described are only some embodiments of the present invention, but not all embodiments. All other embodiments, which can be made by those skilled in the art based on the embodiments of the invention without making any inventive effort, are intended to be within the scope of the invention.
As shown in FIG. 1, the method for analyzing the double-overlapping spectrum peaks based on peak-to-body mapping comprises the following steps:
s1, extracting double overlapping spectrum peaks as shown in FIG. 2.
For spectrograms with more spectral peaks and different spectral peak types, firstly removing peaks with signal-to-noise ratios lower than a set threshold, and in the embodiment, removing peaks with signal-to-noise ratios S/N less than or equal to 5; identifying single peaks in the spectrogram according to the spectral peak characteristics, and eliminating the single peaks in the spectrogram; and finally, determining double overlapping spectrum peaks which accord with the characteristics of the double overlapping spectrum peaks.
S2, carrying out baseline correction on the dual-spectrum peak to obtain a horizontal baseline. The left and right boundaries of the dual overlapping spectral peaks are determined as follows:
Using a connecting line, starting from a tangent position with one side baseline of the peak to a tangent position with the other side baseline of the peak; using a Gaussian function, i.e. And verifying whether the boundary position and the area range of the double-overlapping spectrum peak are in the corresponding interval.
And (3) in the left and right boundaries of the double overlapping spectrum peak, carrying out convolution calculation on the double overlapping spectrum peak area to determine key information of the double overlapping spectrum peak, wherein the convolution calculation is as follows:
Wherein, f (·) and g (·) are functions; h. k are function independent variables;
And calculating the number of peaks and the number of troughs of the region after convolution calculation, wherein the number of peaks=the number of troughs+1, calculating the number of single peaks contained in the fitted double-overlapping spectrum peaks, and positioning the double-overlapping spectrum peaks.
The calculation formula of the peak area of the double-overlapped spectrum peak is as follows:
wherein L is the left boundary of the peak; r is the right boundary of the peak; a is the peak area.
S3, according to the single peak position in the double-overlap spectrum peak, making a vertical line perpendicular to the left and right boundary connecting lines from the top of the single peak, wherein the vertical line is a symmetrical axis, and calculating the distance from the peak edge line to the symmetrical axis from the top of the peak to the connecting line at the bottom of the peak; the peak edge line is a peak edge line close to the symmetry axis.
The function defining each point on the dual overlap spectral peak to the symmetry axis is: i m = f (x); the distance from the peak edge line to the symmetry axis is as follows:
wherein Deltax is the distance from the peak edge line to the symmetry axis, n is the peak value height, n is 0-h, and h is the peak height.
S4, taking the symmetrical axis as the center according to the distance delta x from the peak edge line to the symmetrical axis, taking the mapping points with the same distance from the peak top to the peak bottom connecting line on the other side of the symmetrical axis, wherein the distance formula is that
The mapping points are connected to form a complete single peak with the peak edge line close to the symmetry axis.
S5, analyzing each complete single peak according to the mode of the step S3 and the step S4; the left and right boundaries of each complete single peak are determined separately as follows:
Using a connecting line, starting from a tangent position with one side baseline of the peak to a tangent position with the other side baseline of the peak; using a Gaussian function, i.e. And verifying whether the boundary position and the area range of the double-overlapping spectrum peak are in the corresponding interval.
And respectively carrying out convolution calculation on each analyzed single-peak region, and determining key information of each single peak, wherein the convolution calculation mode is as follows:
Wherein, f (·) and g (·) are functions; h. k are function independent variables;
the peak areas of the single peaks analyzed were calculated as follows:
Wherein L is the left boundary of the peak; r is the right boundary of the peak; a is the peak area;
and verifying each analyzed single peak according to the peak area of each analyzed single peak, wherein the peak area of each complete single peak is required to be smaller than the peak area of the double-stacked spectrum peak, and the sum of the peak areas of each complete single peak is required to be larger than the peak area of the double-stacked spectrum peak.
For calculation of the peak area, reference is made to the prior art.
The above embodiments are merely preferred embodiments of the present invention and are not intended to limit the present invention, and any modifications, equivalent substitutions and improvements made within the spirit and principles of the present invention should be included in the scope of the present invention.
Claims (6)
1. The double-overlap spectrum peak analysis method based on peak-to-body mapping is characterized by comprising the following steps of:
S1, extracting double overlapping spectrum peaks;
s2, determining left and right boundaries of a double-overlapping spectrum peak;
S3, according to the single peak position in the double-overlap spectrum peak, making a vertical line perpendicular to the left and right boundary connecting lines from the peak top of the single peak, wherein the vertical line is a symmetrical axis, and calculating the distance from the peak edge line to the symmetrical axis from the peak top to the peak bottom connecting line; the peak edge line is a peak edge line close to the symmetry axis;
The function defining each point on the dual overlap spectral peak to the symmetry axis is: i m = f (x); the distance from the peak edge line to the symmetry axis is as follows:
wherein Deltax is the distance from the peak edge line to the symmetry axis, n is the peak value height, n is 0-h, and h is the peak height;
s4, taking the symmetrical axis as the center according to the distance delta x from the peak edge line to the symmetrical axis, taking the mapping points with the same distance from the peak top to the peak bottom connecting line on the other side of the symmetrical axis, wherein the distance formula is that
The mapping points are connected to form a complete single peak with the peak edge line close to the symmetry axis.
2. The method for analyzing double-overlapping spectrum peaks based on peak-to-body mapping according to claim 1, wherein in step S1, peaks with signal-to-noise ratios lower than a set threshold in a spectrogram are removed; identifying single peaks in the spectrogram according to the spectral peak characteristics, and eliminating the single peaks in the spectrogram; and finally, determining double overlapping spectrum peaks which accord with the characteristics of the double overlapping spectrum peaks.
3. The method for analyzing double-overlapping spectral peaks based on peak-to-body mapping according to claim 1, wherein in step S2, a baseline correction is performed on the double-overlapping spectral peaks to obtain a horizontal baseline, and then a left boundary and a right boundary of the double-overlapping spectral peaks are determined, as follows:
using a connecting line, starting from a tangent position with one side baseline of the peak to a tangent position with the other side baseline of the peak; using a gaussian function, the boundary position and region extent of the dual overlapping spectral peaks are verified.
4. The method for analyzing double-overlapping spectral peaks based on peak-to-body mapping according to claim 1, wherein the convolution calculation is performed on the double-overlapping spectral peak areas within the left and right boundaries of the double-overlapping spectral peaks:
Wherein, f (·) and g (·) are functions; h. k are function independent variables;
And calculating the number of peaks and the number of troughs of the region after convolution calculation, wherein the number of peaks=the number of troughs+1, calculating the number of single peaks contained in the fitted double-overlapping spectrum peaks, and positioning the double-overlapping spectrum peaks.
5. The method for analyzing double overlapping spectrum peaks based on peak body mapping according to claim 1, wherein each single peak is verified according to the peak area of each single peak obtained by analysis, the peak area of each single peak is required to be smaller than the peak area of the double overlapping spectrum peak, and the sum of the peak areas of each single peak is greater than the peak area of the double overlapping spectrum peak.
6. The method for analyzing the dual overlapping spectrum peak based on the peak-to-body mapping according to claim 5, wherein the calculation formula of the peak area is:
wherein L is the left boundary of the peak; r is the right boundary of the peak; a is the peak area.
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