CN116660176A - Fourier spectrum automatic baseline correction method, device and storage medium - Google Patents
Fourier spectrum automatic baseline correction method, device and storage medium Download PDFInfo
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Abstract
The application discloses a Fourier spectrum automatic baseline correction method, a device and a storage medium, and relates to the technical field of instruments and meters, wherein the method comprises the following steps: acquiring a Fourier spectrum; performing fourth polynomial fitting on the Fourier spectrum to obtain a fitted first Fourier spectrum baseline; identifying peaks in the fourier spectrum from the fourier spectrum and the fitted first fourier spectrum baseline; and correcting the Fourier spectrum according to the identified peak, and determining to obtain the Fourier spectrum after automatic baseline correction. The method solves the problems that human participation is needed and the precision of automatic baseline correction is low in the prior art, and achieves the effect that after the Fourier spectrum is obtained, the Fourier spectrum can be automatically corrected according to the flow, and the correction precision of the spectrum is improved.
Description
Technical Field
The application relates to a Fourier spectrum automatic baseline correction method, a Fourier spectrum automatic baseline correction device and a storage medium, and belongs to the technical field of instruments and meters.
Background
When a Fourier spectrometer measures a sample, due to the fact that the light source temperature changes, vibration and the beam splitter change along with the temperature ratio, the refractive index changes, the instrument response and the background change and other factors, the measured signal contains a slowly-changing trend term, namely baseline drift, and the baseline drift can mask useful information in the sample, so that accuracy and repeatability of quantitative or qualitative results are affected.
Existing automatic baseline correction methods include the following several possible methods:
first, polynomial fitting: the baseline shape in the spectrum is simulated by fitting a polynomial function, thereby removing the baseline. However, if the degree of the selected polynomial is too high, the over-fitting problem may be caused, the polynomial fitting method depends on the shape of the spectrum, and if the shape of the spectrum is complex or nonlinear, the information of the peak is fitted while the baseline is fitted, so that the spectrum correction result is poor;
second, iterative polynomial fitting: the iterative polynomial fitting method adopts a proper low-order polynomial to fit data, any point larger than a specific standard deviation on a fitting curve is abandoned, and the steps are repeatedly carried out on the rest points until no data point is abandoned, but the baseline correction is not smooth enough and the correction effect is not good under the conditions of low signal-to-noise ratio and multiple peaks;
third, bruker's Rubber-Band: the Rubber-band is to divide the spectrum into a plurality of parts, consider the minimum value of each part as the position of the base line, and then conduct linear interpolation or spline interpolation on the base line point of each part to obtain the base line. But this method requires that the number and width of segments be considered to be adjusted, depending on the experience of the operator;
fourth, wavelet transform: the baseline is generally considered to be relatively smooth, slowly varying, in the low frequency region, while the absorption peaks and noise are in the high frequency region. After wavelet transformation, a threshold is set to remove a low-frequency part, and then wavelet reconstruction is carried out to achieve the aim of removing a base line. However, the broad peak itself contains a certain low frequency component, and the frequency filtering-based method tends to confuse the low frequency of the broad peak with the baseline. Correcting by a Rubber-band, wherein the spectrum is divided into a plurality of parts, the minimum value of each part is regarded as the position of a base line, and then linear interpolation or spline interpolation is carried out on the base line point of each part to obtain the base line.
Among the various possible approaches described above, the accuracy of automatic baseline correction is low.
Disclosure of Invention
The application aims to provide a Fourier spectrum automatic baseline correction method, a Fourier spectrum automatic baseline correction device and a storage medium, which are used for solving the problems in the prior art.
In order to achieve the above purpose, the present application provides the following technical solutions:
according to a first aspect, an embodiment of the present application provides a method for automatic baseline correction of fourier spectrum, the method comprising:
acquiring a Fourier spectrum;
performing fourth polynomial fitting on the Fourier spectrum to obtain a fitted first Fourier spectrum baseline;
identifying peaks in the fourier spectrum from the fourier spectrum and the fitted first fourier spectrum baseline;
and correcting the Fourier spectrum according to the identified peak, and determining to obtain the Fourier spectrum after automatic baseline correction.
Optionally, the performing polynomial fitting on the fourier spectrum to obtain a fitted first fourier spectrum baseline includes:
performing head-to-tail verification on the Fourier spectrum to obtain a verified Fourier spectrum;
and performing fourth-time polynomial fitting on the Fourier spectrum after verification to obtain a fitted first Fourier spectrum baseline.
Optionally, the performing end-to-end verification on the fourier spectrum to obtain the verified fourier spectrum includes:
if S (1) >0.1+s (2) and/or S (N) >0.1+s (N-1), let S (1) =s (2), and/or S (N) =s (N-1);
where S (i) represents the spectrum of the ith bit in the fourier spectrum, i=1, 2,3 … N.
Optionally, the performing polynomial fitting on the fourier spectrum to obtain the fitted first fourier spectrum baseline includes:
the fitted first fourier spectrum baseline comprises:, wherein />Is wave number.
Optionally, the identifying a peak in the fourier spectrum according to the fourier spectrum and the fitted first fourier spectrum baseline includes:
comparing the fourier spectrum with the fitted value of the first fourier spectrum baseline for each wavenumber, if Will->Identifying as a peak in the fourier spectrum;
wherein ,for the Fourier spectrum at the wavenumber, < > is>For the first Fourier spectrum baseline after fitting at the wavenumber,/a>=1, 2,3 … N, N being the total number in the fourier spectrum.
Optionally, the method further comprises:
detecting the peakWhether i in (a) is 1 or N;
if yes, willIdentifying as a peak in the fourier spectrum;
if not, ifWill->Identified as peak, if->Then->Identifying as a peak and performing said detecting said peak again>Is->Whether 1 or N.
Optionally, the correcting the fourier spectrum according to the identified peak, determining the fourier spectrum after automatic baseline correction, including:
removing Fourier spectrum marked as a peak and wave numbers corresponding to the Fourier spectrum, and performing polynomial fitting again for four times to generate a fitted second Fourier spectrum base line;
and if the second Fourier spectrum baseline is consistent with the first Fourier spectrum baseline, identifying the difference value between the Fourier spectrum and the first Fourier spectrum baseline as the Fourier spectrum after automatic baseline correction.
Optionally, the method further comprises:
and if the second Fourier spectrum baseline is inconsistent with the first Fourier spectrum baseline, identifying peaks in the Fourier spectrum again according to the Fourier spectrum and the second Fourier spectrum baseline.
In a second aspect, there is provided a fourier spectrum automatic baseline correction apparatus comprising a memory having stored therein at least one program instruction and a processor that implements the method of the first aspect by loading and executing the at least one program instruction.
In a third aspect, there is provided a computer storage medium having stored therein at least one program instruction that is loaded and executed by a processor to implement the method of the first aspect.
By acquiring fourier spectra; performing fourth polynomial fitting on the Fourier spectrum to obtain a fitted first Fourier spectrum baseline; identifying peaks in the fourier spectrum from the fourier spectrum and the fitted first fourier spectrum baseline; and correcting the Fourier spectrum according to the identified peak, and determining to obtain the Fourier spectrum after automatic baseline correction. The method solves the problems that human participation is needed and the precision of automatic baseline correction is low in the prior art, and achieves the effect that after the Fourier spectrum is obtained, the Fourier spectrum can be automatically corrected according to the flow, and the correction precision of the spectrum is improved.
The foregoing description is only an overview of the present application, and is intended to provide a better understanding of the present application, as it is embodied in the following description, with reference to the preferred embodiments of the present application and the accompanying drawings.
Drawings
FIG. 1 is a flow chart of a method for automatic baseline correction of Fourier spectrum according to one embodiment of the application;
FIG. 2 is a flow chart of a method for automatic baseline correction of Fourier spectrum according to one embodiment of the application;
FIG. 3 is a graph showing a comparison of Fourier spectrum after auto baseline correction and Fourier spectrum before correction according to one embodiment of the present application.
Detailed Description
The following description of the embodiments of the present application will be made apparent and fully in view of the accompanying drawings, in which some, but not all embodiments of the application are shown. All other embodiments, which can be made by those skilled in the art based on the embodiments of the application without making any inventive effort, are intended to be within the scope of the application. In the description of the present application, it should be noted that the directions or positional relationships indicated by the terms "center", "upper", "lower", "left", "right", "vertical", "horizontal", "inner", "outer", etc. are based on the directions or positional relationships shown in the drawings, are merely for convenience of describing the present application and simplifying the description, and do not indicate or imply that the apparatus or elements referred to must have a specific orientation, be constructed and operated in a specific orientation, and thus should not be construed as limiting the present application. Furthermore, the terms "first," "second," and "third" are used for descriptive purposes only and are not to be construed as indicating or implying relative importance. In the description of the present application, it should be noted that, unless explicitly specified and limited otherwise, the terms "mounted," "connected," and "connected" are to be construed broadly, and may be either fixedly connected, detachably connected, or integrally connected, for example; can be mechanically or electrically connected; can be directly connected or indirectly connected through an intermediate medium, and can be communication between two elements. The specific meaning of the above terms in the present application will be understood in specific cases by those of ordinary skill in the art. In addition, the technical features of the different embodiments of the present application described below may be combined with each other as long as they do not collide with each other.
Referring to fig. 1, a flowchart of a method for automatic baseline correction of fourier spectrum according to an embodiment of the application is shown, and as shown in fig. 1, the method includes:
step 101, obtaining a Fourier spectrum;
102, performing fourth polynomial fitting on the Fourier spectrum to obtain a fitted first Fourier spectrum baseline;
optionally, the step may include:
firstly, performing head-to-tail verification on the Fourier spectrum to obtain a verified Fourier spectrum;
specifically, please refer to fig. 2, which illustrates a flowchart of one possible method of the fourier spectrum automatic baseline correction method in one possible embodiment, as shown in fig. 2, if S (1) >0.1+s (2) and/or S (N) >0.1+s (N-1), let S (1) =s (2), and/or S (N) =s (N-1);
where S (i) represents the spectrum of the ith bit in the fourier spectrum, i=1, 2,3 … N.
And secondly, performing fourth-degree polynomial fitting on the Fourier spectrum after verification to obtain a fitted first Fourier spectrum baseline.
The fitted first fourier spectrum baseline comprises:, wherein />Is wave number.
Step 103, identifying peaks in the Fourier spectrum according to the Fourier spectrum and the fitted first Fourier spectrum baseline;
specifically, for each wavenumber, comparing the value of the Fourier spectrum with the value of the fitted baseline of the first Fourier spectrum if Will->Identifying as a peak in the fourier spectrum;
wherein ,for the Fourier spectrum at the wavenumber, < > is>And (2) taking the first Fourier spectrum baseline after fitting at the wave number, wherein N is the total number in the Fourier spectrum.
In addition, in actual implementation, a peak is obtained at the time of recognitionThereafter, the following steps may also be performed:
first, the peak is detectedIs->Whether 1 or N;
second, if so, thenIdentifying as a peak in the fourier spectrum;
if the peak is 1 or N, the peak is at the head-tail or the tail position, the left and right peak searching is not needed, and the peak is directly foundIdentified as peaks in the fourier spectrum.
Second, if not, ifWill->Identified as peak, if->ThenIdentifying as a peak and performing said detecting said peak again>Is->Whether 1 or N.
And if the detection result isIf not 1 or N, then the left-right peak searching step is executed. Specifically, if->Will->Identified as peak, if->Then->Identified as peaks.
In actual implementation, if a new peak appears, the step is circularly executed until no new peak appears. And if no new peak appears, the subsequent steps are performed.
And 104, correcting the Fourier spectrum according to the identified peak, and determining to obtain the Fourier spectrum after automatic baseline correction.
In actual implementation, the method comprises the following steps:
firstly, removing Fourier spectrum marked as a peak and wave numbers corresponding to the Fourier spectrum, and performing polynomial fitting again to generate a fitted second Fourier spectrum baseline;
second, if the second fourier spectrum baseline is identical to the first fourier spectrum baseline, identifying a difference between the fourier spectrum and the first fourier spectrum baseline as the fourier spectrum after automatic baseline correction.
Third, if the second fourier spectrum baseline and the first fourier spectrum baseline do not coincide, identifying a peak in the fourier spectrum again from the fourier spectrum and the second fourier spectrum baseline.
Referring to fig. 3, a comparison of a possible fourier spectrum after auto-baseline correction and a fourier spectrum before auto-baseline correction is shown. As shown in fig. 3, in the case of multiple peaks and wide peaks, automatic baseline correction can be automatically performed, and a better automatic baseline correction result can be obtained.
In summary, by acquiring fourier spectra; performing fourth polynomial fitting on the Fourier spectrum to obtain a fitted first Fourier spectrum baseline; identifying peaks in the fourier spectrum from the fourier spectrum and the fitted first fourier spectrum baseline; and correcting the Fourier spectrum according to the identified peak, and determining to obtain the Fourier spectrum after automatic baseline correction. The method solves the problems that human participation is needed and the precision of automatic baseline correction is low in the prior art, and achieves the effect that after the Fourier spectrum is obtained, the Fourier spectrum can be automatically corrected according to the flow, and the correction precision of the spectrum is improved.
In addition, the application automatically carries out spectrum correction without relying on manpower and is not influenced by artificial experience, thereby improving the accuracy of baseline correction.
The application also provides a fourier spectrum automatic baseline correction apparatus comprising a memory having stored therein at least one program instruction and a processor for implementing the method as described above by loading and executing the at least one program instruction.
The present application also provides a computer storage medium having stored therein at least one program instruction that is loaded and executed by a processor to implement a method as described above.
The technical features of the above-described embodiments may be arbitrarily combined, and all possible combinations of the technical features in the above-described embodiments are not described for brevity of description, however, as long as there is no contradiction between the combinations of the technical features, they should be considered as the scope of the description.
The above examples illustrate only a few embodiments of the application, which are described in detail and are not to be construed as limiting the scope of the application. It should be noted that it will be apparent to those skilled in the art that several variations and modifications can be made without departing from the spirit of the application, which are all within the scope of the application. Accordingly, the scope of protection of the present application is to be determined by the appended claims.
Claims (10)
1. A method for automatic baseline correction of fourier spectra, the method comprising:
acquiring a Fourier spectrum;
performing fourth polynomial fitting on the Fourier spectrum to obtain a fitted first Fourier spectrum baseline;
identifying peaks in the fourier spectrum from the fourier spectrum and the fitted first fourier spectrum baseline;
and correcting the Fourier spectrum according to the identified peak, and determining to obtain the Fourier spectrum after automatic baseline correction.
2. The method of claim 1, wherein said performing a fourth order polynomial fit to said fourier spectrum results in a fitted first fourier spectrum baseline, comprising:
performing head-to-tail verification on the Fourier spectrum to obtain a verified Fourier spectrum;
and performing fourth-time polynomial fitting on the Fourier spectrum after verification to obtain a fitted first Fourier spectrum baseline.
3. The method according to claim 2, wherein said performing end-to-end verification on said fourier spectrum to obtain said fourier spectrum after verification comprises:
if S (1) >0.1+s (2) and/or S (N) >0.1+s (N-1), let S (1) =s (2), and/or S (N) =s (N-1);
where S (i) represents the spectrum of the ith bit in the fourier spectrum, i=1, 2,3 … N.
4. The method of claim 1, wherein said performing a fourth order polynomial fit to said fourier spectrum to obtain a fitted first fourier spectrum baseline comprises:
the fitted first fourier spectrum baseline comprises:, wherein />Is wave number.
5. The method of claim 1, wherein the identifying peaks in the fourier spectrum from the fourier spectrum and the fitted first fourier spectrum baseline comprises:
comparing the fourier spectrum with the fitted value of the first fourier spectrum baseline for each wavenumber, if Will->Identifying as a peak in the fourier spectrum;
wherein ,for the Fourier spectrum at the wavenumber, < > is>For the first Fourier spectrum baseline after fitting at the wavenumber,/a>=1, 2,3 … N, N being the statedTotal number in fourier spectrum.
6. The method of claim 5, wherein the method further comprises:
detection peakIs->Whether 1 or N;
if yes, willIdentifying as a peak in the fourier spectrum;
if not, ifWill->Identified as peak, if->Then->Identifying as a peak and performing said detecting said peak again>Is->Whether 1 or N.
7. The method of any of claims 1 to 6, wherein said correcting said fourier spectrum based on identified peaks, determining said fourier spectrum after automatic baseline correction, comprises:
removing Fourier spectrum marked as a peak and wave numbers corresponding to the Fourier spectrum, and performing polynomial fitting again for four times to generate a fitted second Fourier spectrum base line;
and if the second Fourier spectrum baseline is consistent with the first Fourier spectrum baseline, identifying the difference value between the Fourier spectrum and the first Fourier spectrum baseline as the Fourier spectrum after automatic baseline correction.
8. The method of claim 7, wherein the method further comprises:
and if the second Fourier spectrum baseline is inconsistent with the first Fourier spectrum baseline, identifying peaks in the Fourier spectrum again according to the Fourier spectrum and the second Fourier spectrum baseline.
9. A fourier spectrum automatic baseline correction apparatus, characterized in that the apparatus comprises a memory in which at least one program instruction is stored and a processor which implements the method according to any one of claims 1 to 8 by loading and executing the at least one program instruction.
10. A computer storage medium having stored therein at least one program instruction that is loaded and executed by a processor to implement the method of any one of claims 1 to 8.
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