CN114354566A - Method for improving effective information rate of SERS signal based on stray peak deduction - Google Patents
Method for improving effective information rate of SERS signal based on stray peak deduction Download PDFInfo
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Abstract
The invention discloses a method for improving the effective information rate of SERS signals based on impurity peak deduction, which comprises the steps of firstly obtaining SERS signals f1 of preset points in an enhanced substrate and SERS signals f2 of the preset points in the enhanced substrate after adding an extract of an object to be detected, and preprocessing the SERS signals f1 and F2; solving the same peak positions of the SERS signal f1 and the SERS signal f2 based on a partial derivative wavelet transform-derivation position correction method, calculating the waveform similarity of the same peak positions based on a wavelet transform HQI algorithm, and judging whether the same peak positions are the same characteristic peak; and removing the peak which is the same as the peak position of the SERS signal f1 in the SERS signal f2 and is the same characteristic peak based on a conjugate gradient type Gaussian method to obtain the SERS signal of the object to be detected. According to the method for deducting the miscellaneous peaks, the reinforced substrate miscellaneous peaks in the SERS signal of the object to be detected can be filtered, the proportion of effective information in the SERS signal is improved, and the error rate of instrument identification is reduced.
Description
Technical Field
The invention relates to the technical field of spectrum identification, in particular to a method for improving the effective information rate of SERS signals based on impurity peak deduction.
Background
Actual detection shows that the surface enhanced Raman technology can be used for detecting the hair of a suspicious person in the screening work of the drug addict, but the detection result of the detection technology may have a mismatching condition, and the main reason is that more interference signals exist in the SERS signal of the hair. The interference signals are mainly divided into two types, one type of interference signals are SERS signals of other substances except drugs in human body test materials (hairs), the components of the human body test materials are complex, a certain characteristic peak interference instrument judges the drugs probably appears, the other type of interference signals are miscellaneous peaks randomly generated by an SERS enhanced substrate, the miscellaneous peaks are combined with the characteristic peak of a certain substance, and the combined peak is similar to the SERS characteristic information of the drugs. Therefore, the method can improve the effective information rate of the whole spectrum by filtering the impurity peak of the SERS enhanced substrate, and has important significance for improving the identification accuracy of drugs of the instrument.
Disclosure of Invention
In order to solve the technical problems in the background technology, the invention provides a method for improving the effective information rate of SERS signals based on the impurity peak deduction.
The invention provides a method for improving the effective information rate of SERS signals based on stray peak deduction, which comprises the following steps:
s1: acquiring SERS signals f1 of preset points in the enhanced substrate;
s2: acquiring an SERS signal f2 of the preset point in the enhanced substrate after adding the extract of the object to be detected;
s3: preprocessing a SERS signal f1 and a SERS signal f 2;
s4: solving the same peak positions of the SERS signal f1 and the SERS signal f2 based on a partial derivative wavelet transform-derivation position correction method;
s5: calculating the waveform similarity of the same peak positions of the SERS signal f1 and the SERS signal f2 based on a wavelet transform HQI algorithm, and judging whether the same peak positions of the SERS signal f1 and the SERS signal f2 are the same characteristic peak;
s6: and removing the peak which is the same as the peak position of the SERS signal f1 in the SERS signal f2 and is the same characteristic peak based on a conjugate gradient type Gaussian method to obtain the SERS signal of the object to be detected.
Preferably, the reinforcing substrate is a reinforcing substrate of gold nanorods.
Preferably, the preprocessing in step S3 specifically includes noise filtering processing and baseline correction processing.
Preferably, in step S4, the partial derivative wavelet transform-derivation positioning method specifically includes:
if | X1-X2If the | is less than or equal to 4, the peak positions are determined to be the same;
wherein f is1Is SERS signal f1, f2SERS signal f 2;
the parameters alpha and tau are respectively a scale function and a horizontal axis sliding distance.
Preferably, the step S5 specifically includes:
s501: calculating the waveform similarity R of the same peak positions of the SERS signal f1 and the SERS signal f2 based on a wavelet transform type HQI algorithm:
wherein n is min { T ═ T2(f1),T2(f2)}-min{T1(f1),T1(f2)}；
Wherein, the parameters alpha and tau are respectively a scale function and a sliding distance of a transverse axis;
s502: if R is larger than a preset threshold value, the same peak positions of the SERS signal f1 and the SERS signal f2 are judged to be the same characteristic peak; and if R is smaller than a preset threshold value, judging that the same peak positions of the SERS signal f1 and the SERS signal f2 are not the same characteristic peak.
Preferably, the step S6 specifically includes:
s601: carrying out micro-distortion separation on overlapped peaks in the SERS signal f2 based on a conjugate gradient type Gaussian method;
s602: removing peaks which are the same characteristic peaks at the same peak positions as the SERS signal f1 in the separation peaks;
s603: and combining the rest separated peaks to obtain the SERS signal of the object to be detected.
According to the invention, the SERS signal f1 of a preset point in an enhanced substrate and the SERS signal f2 of the preset point in the enhanced substrate after an extract to be detected is added are obtained and preprocessed; solving the same peak positions of the SERS signal f1 and the SERS signal f2 based on a partial derivative wavelet transform-derivation position correction method, calculating the waveform similarity of the same peak positions of the SERS signal f1 and the SERS signal f2 based on a wavelet transform HQI algorithm, and judging whether the same peak positions of the SERS signal f1 and the SERS signal f2 are the same characteristic peak; and removing the peak which is the same as the peak position of the SERS signal f1 in the SERS signal f2 and is the same characteristic peak based on a conjugate gradient type Gaussian method to obtain the SERS signal of the object to be detected. According to the method for deducting the miscellaneous peaks, the reinforced substrate miscellaneous peaks in the SERS signal of the object to be detected can be filtered, the proportion of effective information in the SERS signal is improved, and the error rate of instrument identification is reduced.
In practical detection, a Raman shift of 750cm is often seen in SERS spectra-1And 1440cm-1The two peaks are the characteristic peaks of CTAB, and are generally characterized in that the peak intensity is too high, and the SE of the low-concentration object to be detected isThe RS characteristic peak has a suppressing effect. The method for deducting the hybrid peak can effectively show the characteristic signal of the low-concentration object to be detected.
In practice, the reinforced substrate of the gold nanorods has random mixed peaks near 1000cm < -1 > due to long standing time, and cannot be used for ice toxicity detection. The method for improving the effective information rate of the SERS signal by the method for deducting the miscellaneous peak can filter the random miscellaneous peak of the enhanced substrate, overcome the interference of the miscellaneous peak and effectively extract the information of the SERS signal of the substance to be detected.
Drawings
FIG. 1 is a flow chart of a method for improving the effective information rate of SERS signals based on peak subtraction according to the present invention;
FIG. 2 is a spectrum diagram of the SERS signal f2 in this example;
fig. 3 is a spectrogram of the SERS signal of the object to be detected after the impurity peak is filtered out in this embodiment.
Detailed Description
As shown in fig. 1, fig. 1 is a flowchart of a method for improving an effective information rate of a SERS signal based on a reduction of a peak to noise ratio according to an embodiment of the present invention.
Referring to fig. 1, the method for improving the effective information rate of the SERS signal based on the subtraction of the stray peak provided by the embodiment of the present invention is applied to a malachite green to be detected, and the method for extracting the effective information of the malachite green SERS signal includes:
s1: acquiring SERS signals f1 of preset points in the enhanced substrate;
specifically, the prepared gold nanorod is placed in a Raman instrument in an enhanced mode, the position of a substrate is fixed, and SERS data of a preset point is collected to be an SERS signal f 1.
It should be noted that the preset point may be any point in the enhanced substrate, and the SERS signal f2 needs to be extracted at the same point when being acquired.
S2: acquiring an SERS signal f2 for enhancing the preset point in the substrate after adding the extract of the object to be detected;
specifically, the dropping concentration on the reinforcing substrate is 10-7Extracting the extract of Malachite Green (MG) to be detected, air drying, and collecting the above preset pointThe SERS signal at the same position is collected at a time and is the SERS signal f 2.
S3: preprocessing a SERS signal f1 and a SERS signal f 2;
specifically, two sets of SERS signal data are subjected to preprocessing such as noise filtering and baseline correction.
S4: solving the same peak positions of the SERS signal f1 and the SERS signal f2 based on a partial derivative wavelet transform-derivation position correction method;
specifically, the partial derivative wavelet transform-derivation position correcting method specifically includes:
if | X1-X2If the | is less than or equal to 4, the peaks are regarded as the same peak position;
wherein f is1Is SERS signal f1, f2SERS signal f 2;
the parameters alpha and tau are respectively a scale function and a horizontal axis sliding distance.
S5: calculating the waveform similarity of the same peak positions of the SERS signal f1 and the SERS signal f2 based on a wavelet transform HQI algorithm, and judging whether the same peak positions of the SERS signal f1 and the SERS signal f2 are the same characteristic peak;
specifically, the step S5 specifically includes:
s501: calculating the waveform similarity R of the same peak positions of the SERS signal f1 and the SERS signal f2 based on a wavelet transform type HQI algorithm:
wherein n is min { T ═ T2(f1),T2(f2)}-min{T1(f1),T1(f2)}；
Wherein, the parameters alpha and tau are respectively a scale function and a sliding distance of a transverse axis;
s502: if R is larger than a preset threshold value, the same peak positions of the SERS signal f1 and the SERS signal f2 are judged to be the same characteristic peak; and if R is smaller than a preset threshold value, judging that the same peak positions of the SERS signal f1 and the SERS signal f2 are not the same characteristic peak.
It should be noted that, in this embodiment, if R exceeds a set threshold, it may be determined that the characteristic peak of the same peak position of the two SERS spectra is a peak, that is, the characteristic peak position of the site of the SERS signal of the object to be detected is the enhancement substrate peak rather than the object to be detected, otherwise, the enhancement substrate is superposed with the SERS peak of a certain substance.
S6: and removing the peak which is the same as the peak position of the SERS signal f1 in the SERS signal f2 and is the same characteristic peak based on a conjugate gradient type Gaussian method to obtain the SERS signal of the object to be detected.
In this embodiment, the step S6 specifically includes:
s601: carrying out micro-distortion separation on overlapped peaks in the SERS signal f2 based on a conjugate gradient type Gaussian method;
s602: removing peaks which are the same characteristic peaks at the same peak positions as the SERS signal f1 in the separation peaks;
s603: and combining the rest separated peaks to obtain the SERS signal of the object to be detected.
In the embodiment shown in fig. 2 and 3, for the SERS signal f2 shown in fig. 2, that is, the SERS signal including the object to be detected, a conjugate gradient gaussian method is used to perform micro-distortion separation on overlapping peaks in the SERS signal f2 of the object to be detected; and step S5, determining whether the peak at a certain peak position is an enhanced substrate peak, if so, directly deducting the enhanced substrate peak, and finally combining the remaining separated peaks to obtain the SERS signal of the object to be detected after filtering the enhanced substrate peak, as shown in fig. 3, so that the effective information rate in the SERS signal of the extract of the object to be detected is improved.
According to the method, after the SERS signal f1 of a preset point in an enhanced substrate and the SERS signal f2 of the preset point in the enhanced substrate are obtained and an extracting solution of an object to be detected is added, the same peak positions of the SERS signal f1 and the SERS signal f2 are solved based on a partial derivative type wavelet transform-derivation position correction method after pretreatment, the waveform similarity of the same peak positions of the SERS signal f1 and the SERS signal f2 is calculated based on a wavelet transform type HQI algorithm, and whether the same peak positions of the SERS signal f1 and the SERS signal f2 are the same characteristic peak is judged; and removing the peak which is the same as the peak position of the SERS signal f1 in the SERS signal f2 and is the same characteristic peak based on a conjugate gradient type Gaussian method to obtain the SERS signal of the object to be detected. According to the method for deducting the miscellaneous peaks, the reinforced substrate miscellaneous peaks in the SERS signal of the object to be detected can be filtered, the proportion of effective information in the SERS signal is improved, and the error rate of instrument identification is reduced.
In practical detection, a Raman shift of 750cm is often seen in SERS spectra-1And 1440cm-1The position of (2) shows a high peak intensity characteristic peak, the two peaks are characteristic peaks of CTAB, the peak intensity is generally characterized to be too high, and the suppression effect is realized on SERS characteristic peaks of low-concentration objects to be detected. The method for deducting the hybrid peak can effectively show the characteristic signal of the low-concentration object to be detected.
In practice, the reinforced substrate of the gold nanorods has random mixed peaks near 1000cm < -1 > due to long standing time, and cannot be used for ice toxicity detection. The method for eliminating the miscellaneous peak provided by the invention improves the effective information rate of the SERS signal and can overcome the interference of the miscellaneous peak.
The above description is only for the preferred embodiment of the present invention, but the scope of the present invention is not limited thereto, and any person skilled in the art should be considered to be within the technical scope of the present invention, and the technical solutions and the inventive concepts thereof according to the present invention should be equivalent or changed within the scope of the present invention.
Claims (6)
1. A method for improving the effective information rate of SERS signals based on stray peak deduction is characterized by comprising the following steps:
s1: acquiring SERS signals f1 of preset points in the enhanced substrate;
s2: acquiring an SERS signal f2 of the preset point in the enhanced substrate after adding the extract of the object to be detected;
s3: preprocessing a SERS signal f1 and a SERS signal f 2;
s4: solving the same peak positions of the SERS signal f1 and the SERS signal f2 based on a partial derivative wavelet transform-derivation position correction method;
s5: calculating the waveform similarity of the same peak positions of the SERS signal f1 and the SERS signal f2 based on a wavelet transform HQI algorithm, and judging whether the same peak positions of the SERS signal f1 and the SERS signal f2 are the same characteristic peak;
s6: and removing the peak which is the same as the peak position of the SERS signal f1 in the SERS signal f2 and is the same characteristic peak based on a conjugate gradient type Gaussian method to obtain the SERS signal of the object to be detected.
2. The method for improving the effective information rate of SERS signals based on hetero-peak subtraction as claimed in claim 1, wherein the enhanced substrate is an enhanced substrate of gold nanorods.
3. The method for improving the effective information rate of the SERS signal based on the subtraction of the outlier according to claim 1, wherein the preprocessing in step S3 specifically includes a noise filtering process and a baseline correction process.
4. The method for improving the effective information rate of the SERS signal based on the subtraction of the outliers according to claim 1, wherein the partial derivative wavelet transform-derivation positioning method in step S4 specifically comprises:
if | X1-X2If | is less than or equal to 4, the peak positions are determined to be the same；
Wherein f is1Is SERS signal f1, f2SERS signal f 2;
the parameters alpha and tau are respectively a scale function and a horizontal axis sliding distance.
5. The method for improving the effective information rate of the SERS signal based on the subtraction of the peaks and the troughs of claim 1, wherein the step S5 specifically comprises:
s501: calculating the waveform similarity R of the same peak positions of the SERS signal f1 and the SERS signal f2 based on a wavelet transform type HQI algorithm:
wherein n is min { T ═ T2(f1),T2(f2)}-min{T1(f1),T1(f2)}；
Wherein, the parameters alpha and tau are respectively a scale function and a sliding distance of a transverse axis;
s502: if R is larger than a preset threshold value, the same peak positions of the SERS signal f1 and the SERS signal f2 are judged to be the same characteristic peak; and if R is smaller than a preset threshold value, judging that the same peak positions of the SERS signal f1 and the SERS signal f2 are not the same characteristic peak.
6. The method for improving the effective information rate of the SERS signal based on the subtraction of the peaks and the troughs of claim 1, wherein the step S6 specifically comprises:
s601: carrying out micro-distortion separation on overlapped peaks in the SERS signal f2 based on a conjugate gradient type Gaussian method;
s602: removing peaks which are the same characteristic peaks at the same peak positions as the SERS signal f1 in the separation peaks;
s603: and combining the rest separated peaks to obtain the SERS signal of the object to be detected.
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| WO2014094039A1 (en) * | 2012-12-19 | 2014-06-26 | Rmit University | A background correction method for a spectrum of a target sample |
| US20160224830A1 (en) * | 2013-09-09 | 2016-08-04 | Shimadzu Corporation | Peak detection method |
| CN105067650A (en) * | 2015-08-03 | 2015-11-18 | 东南大学 | Method for calculating characteristic peak of derivative detection spectrum through using wavelet |
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