Physical constraint based de-instrumented convolution spectral overlapping peak decomposition method and device

Abstract

This application discloses a method and apparatus for decomposing overlapping peaks in instrument-convolution spectra based on physical constraints. The method includes: obtaining the instrument response function of a low-resolution spectrometer; obtaining physical constraint information of the interference peaks of the current target detection object; wherein the physical constraint information includes the center wavelengths and broadening constraint information of the interference peaks of the current target detection object; whenever on-site detection is performed, the current target detection object is detected on-site using a low-resolution spectrometer to obtain the spectrum of the current target detection object; based on the instrument response function of the spectrometer and the physical constraint information of the interference peaks, the spectrum of the current target detection object is fitted on-site through convolution or deconvolution operations to obtain the decomposed spectrum of the current target detection object; and based on the decomposed spectrum of the current target detection object, a calibration curve of the current target detection object is established.

Description

Technical Field

[0001] This application relates to the field of spectral analysis technology, and in particular to a method and apparatus for decomposing overlapping peaks in instrument-convolutioned spectra based on physical constraints. Background Technology

[0002] Atomic emission spectroscopy uses a spectrometer to perform elemental analysis on the spectra of atomic emissions. In atomic emission spectra, due to the broadening effect of spectral lines, the analytical spectral lines of an element exhibit a certain distribution along the wavelength. Therefore, when the center wavelengths of two analytical spectral lines are very close, severe spectral line overlap interference may occur. Spectral line overlap interference leads to a decrease in the signal-to-noise ratio and a deterioration of the detection limit; in severe cases, it may even render the analytical lines unusable. For elements with few analytical spectral lines, it may prevent the production of effective analytical results. Therefore, spectral line overlap interference is one of the important problems affecting the accurate quantification of atomic emission spectra.

[0003] Spectral line overlap interference is mainly caused by insufficient instrument resolution and spectral line broadening effects. While high-resolution spectrometers can largely avoid this interference, they suffer from low light throughput, poor signal stability, and stringent operating conditions, making them unsuitable for on-site detection. Therefore, spectral decomposition is of great importance. Current common methods for spectral decomposition include direct curve fitting, which uses certain standards to fit discrete data points collected by a low-resolution spectrometer into a physically meaningful curve. A few studies have considered the effect of instrument broadening and employed deconvolution algorithms for fitting.

[0004] However, the above methods do not fully consider the mechanism of spectral line broadening, resulting in redundant degrees of freedom in the fitting parameters. In particular, they cannot effectively decompose overlapping peaks of two spectral lines with very similar center wavelengths, thus failing to obtain accurate detection results. Summary of the Invention

[0005] In view of the shortcomings of the prior art, this application provides a method and apparatus for decomposing overlapping peaks of deconvolution spectrum based on physical constraints, so as to solve the problem that the prior art cannot guarantee the accuracy of the decomposition results of overlapping peaks of two spectral lines with very close center wavelengths.

[0006] To achieve the above objectives, this application provides the following technical solution:

[0007] The first aspect of this application provides a method for decomposing instrument-constrained convolutional spectral overlapping peaks based on physical constraints, including:

[0008] Obtain the instrument response function of the low-resolution spectrometer;

[0009] Obtain physical constraint information of the interference spectrum peaks of the current target detection object; wherein, the physical constraint information includes the center wavelengths and broadening constraint information of the interference spectrum peaks of the current target detection object;

[0010] Whenever on-site detection is performed, the low-resolution spectrometer is used to detect the current target object on-site to obtain the spectrum of the current target object on-site.

[0011] Based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interference peaks, the spectrum of the current target detection object in the field is fitted by convolution or deconvolution operations to obtain the decomposed spectrum of the current target detection object in the field.

[0012] Optionally, in the above-described method for deconvolution of overlapping peaks in physical constraints, obtaining the instrument response function of the low-resolution spectrometer includes:

[0013] The spectrum of the narrow linewidth light source is obtained by measuring the narrow linewidth light source using the low-resolution spectrometer.

[0014] The instrument broadening of the low-resolution spectrometer is obtained from the spectrum of the narrow-linewidth light source;

[0015] Based on the instrument broadening of the low-resolution spectrometer, the instrument response function of the low-resolution spectrometer is obtained.

[0016] Optionally, in the above-described method for deconvolution of overlapping peaks in physical constraints, the step of obtaining the physical constraint information of the interfering spectral peaks of the current target analyte includes:

[0017] The sample of the current target analyte is measured using a high-resolution spectrometer to obtain the target interference spectral peak, and the center wavelength and broadening ratio of the interference spectral peak are obtained from the target interference spectral peak.

[0018] Optionally, in the above-described method for deconvolution of overlapping peaks in physical constraints, the step of obtaining the physical constraint information of the interfering spectral peaks of the current target analyte includes:

[0019] Information on the interference spectral lines of the current target object is retrieved from a database or literature, and the physical constraint information of the interference spectral peaks of the current target object is obtained based on the information on the interference spectral lines of the current target object.

[0020] Optionally, in the above-described method for decomposing overlapping peaks in a physically constrained instrument-based convolution spectrum, the step of fitting the spectrum of the current target object in the field through convolution or deconvolution operations based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interfering peaks to obtain the decomposed spectrum of the current target object in the field includes:

[0021] The overlapping peak decomposition model constructed based on the physical constraint information of the interference spectral peaks is convolved with the instrument response function of the low-resolution spectrometer to obtain the convolution superposition model.

[0022] Based on the convolution stacking model, the spectrum of the current target detection object in the field is fitted by the nonlinear least squares method to obtain the decomposed spectrum of the current target detection object in the field.

[0023] Optionally, in the above-described method for decomposing overlapping peaks in a physically constrained instrument-based convolution spectrum, the step of fitting the spectrum of the current target object in the field through convolution or deconvolution operations based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interfering peaks to obtain the decomposed spectrum of the current target object in the field includes:

[0024] The spectrum of the current target analyte is deconvolved using the instrument response function of the low-resolution spectrometer to obtain the current original spectral model;

[0025] The overlapping peak decomposition model, constructed using the physical constraint information of the interference spectral peaks, is fitted to the current original spectral model using the nonlinear least squares method to obtain the decomposed spectrum of the current target detection object in the field.

[0026] Optionally, in the above-described method for decomposing overlapping peaks in a physically constrained instrument-based convolution spectrum, after fitting the spectrum of the current target analyte in the field through convolution or deconvolution operations based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interfering peaks to obtain the decomposed spectrum of the current target analyte in the field, the method further includes:

[0027] Based on the spectrum of the current target detection object after decomposition at the site, a calibration curve for the current target detection object is established.

[0028] A second aspect of this application provides a physical constraint-based de-instrumentation spectral overlapping peak decomposition device, comprising:

[0029] The function acquisition unit is used to acquire the instrument response function of the low-resolution spectrometer;

[0030] The constraint information acquisition unit is used to acquire the physical constraint information of the interference spectrum peak of the current target detection object; wherein, the physical constraint information includes the center wavelengths of each of the interference spectrum peaks of the current target detection object and the broadening constraint information;

[0031] The detection unit is used to detect the current target object in the field using the low-resolution spectrometer whenever on-site detection is performed, and to obtain the spectrum of the current target object in the field.

[0032] The decomposition unit is used to fit the spectrum of the current target detection object in the field through convolution or deconvolution operations based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interference spectral peaks, so as to obtain the decomposed spectrum of the current target detection object in the field.

[0033] Optionally, in the above-described apparatus for de-instrumented convolutional spectral overlapping peak decomposition based on physical constraints, the function acquisition unit includes:

[0034] The measurement unit is used to measure the narrow linewidth light source using the low-resolution spectrometer to obtain the spectrum of the narrow linewidth light source;

[0035] A broadening acquisition unit is used to acquire the instrument broadening of the low-resolution spectrometer from the spectrum of the narrow-linewidth light source.

[0036] The function construction unit is used to obtain the instrument response function of the low-resolution spectrometer based on the instrument broadening of the low-resolution spectrometer.

[0037] Optionally, in the above-described apparatus for de-instrumented convolutional spectral overlapping peak decomposition based on physical constraints, the constraint information acquisition unit includes:

[0038] The first constraint information acquisition unit is used to measure the sample of the current target analyte using a high-resolution spectrometer, obtain the target interference spectrum peak, and obtain the center wavelength and broadening ratio of the interference spectrum peak from the target interference spectrum peak.

[0039] Optionally, in the above-described apparatus for de-instrumented convolutional spectral overlapping peak decomposition based on physical constraints, the constraint information acquisition unit includes:

[0040] The second constraint information acquisition unit is used to find the information of the interference spectral lines of the current target detection object from the database or literature, and obtain the physical constraint information of the interference spectral peak of the current target detection object based on the information of the interference spectral lines of the current target detection object.

[0041] Optionally, in the above-described physical constraint-based de-instrumentation spectral overlapping peak decomposition device, the decomposition unit includes:

[0042] The convolution unit is used to convolve the overlapping peak decomposition model constructed based on the physical constraint information of the interference spectral peaks with the instrument response function of the low-resolution spectrometer to obtain the convolution superposition model.

[0043] The first fitting unit is used to fit the spectrum of the current target detection object in the field based on the convolution superposition model and the nonlinear least squares method to obtain the decomposed spectrum of the current target detection object in the field.

[0044] Optionally, in the above-described method for de-instrumented convolutional spectral overlapping peak decomposition based on physical constraints, the decomposition unit includes:

[0045] The deconvolution unit is used to deconvolve the spectrum of the current target object in the field using the instrument response function of the low-resolution spectrometer to obtain the current original spectral model;

[0046] The second fitting unit is used to fit the current original spectral model with an overlapping peak decomposition model constructed based on the physical constraint information of the interference spectral peaks, and obtain the spectrum of the current target detection object in the field after decomposition by using the nonlinear least squares method.

[0047] Optionally, the above-described method for de-instrumented convolutional spectral overlapping peak decomposition based on physical constraints further includes:

[0048] The calibration curve establishment unit is used to establish the calibration curve of the current target detection object based on the spectrum of the current target detection object in the decomposed field.

[0049] This application provides a method for decomposing overlapping peaks in instrument-convolution spectra based on physical constraints. It obtains the instrument response function of a low-resolution spectrometer, facilitating subsequent deconvolution of the data acquired by the low-resolution spectrometer to decompose overlapping peaks. Furthermore, it acquires the physical constraint information of the interference peaks of the current target object. This physical constraint information includes the center wavelengths and broadening constraints of the interference peaks of the current target object. Since accurate wavelength and broadening constraint information can be obtained through high-resolution spectrometers, databases, or relevant literature, and the center wavelengths and broadening constraints remain constant within the same scene, pre-acquiring these parameters as physical constraint information for subsequent overlapping peak separation effectively reduces the degrees of freedom in the fitting process, thus leading to accurate separation results. Therefore, whenever on-site detection is performed, the current target object is detected using a low-resolution spectrometer, obtaining its spectrum. Then, based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interference peaks, convolution or deconvolution operations are used to fit the spectrum of the current target object, obtaining the decomposed spectrum of the current target object. By using pre-acquired instrument response functions and physical constraint parameters of interfering peaks, accurate separation of overlapping peaks measured by low-resolution spectrometers can be achieved, thus ensuring accurate measurements even with low-resolution spectrometers. This reduces the precision requirements of hardware equipment for in-situ atomic spectroscopy measurements, significantly lowers hardware costs, and improves signal stability compared to directly using high-resolution spectrometers, making it of significant application value. Attached Figure Description

[0050] To more clearly illustrate the technical solutions in the embodiments of this application or the prior art, the drawings used in the description of the embodiments or the prior art will be briefly introduced below. Obviously, the drawings described below are only embodiments of this application. For those skilled in the art, other drawings can be obtained based on the provided drawings without creative effort.

[0051] Figure 1 A flowchart of a method for decomposing instrument-constrained convolutional spectral overlapping peaks based on physical constraints is provided for embodiments of this application;

[0052] Figure 2 A flowchart illustrating a method for obtaining an instrument response function provided in this application embodiment;

[0053] Figure 3 Example diagrams of the spectra of uranium ore measured by a high-resolution spectrometer and a low-resolution spectrometer, provided for embodiments of this application;

[0054] Figure 4This application provides an embodiment of a high-resolution spectrometer that acquires interference spectral information.

[0055] Figure 5 A flowchart illustrating a method for fitting a spectral model of a current target object in the field, as provided in this application embodiment;

[0056] Figure 6 A flowchart illustrating another method for fitting the spectral model of a current target object in the field, provided as an embodiment of this application;

[0057] Figure 7 The figure shows the results of an experiment that decomposes low-resolution spectra using four different methods, as provided in this application embodiment.

[0058] Figure 8 A calibration curve diagram for uranium calibration using four different methods is provided as an embodiment of this application.

[0059] Figure 9 Calibration curves for uranium calibration using the scheme of this application and actual engineering schemes provided in the embodiments of this application;

[0060] Figure 10 The embodiments of this application provide the solution obtained through this application and the uranium calibration curves obtained by current high-resolution spectrometers;

[0061] Figure 11 This is a schematic diagram of the architecture of a physical constraint-based instrument deconvolution spectrum overlapping peak decomposition device provided in an embodiment of this application. Detailed Implementation

[0062] The technical solutions of the embodiments of this application will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of this application, and not all embodiments. Based on the embodiments of this application, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of this application.

[0063] In this application, relational terms such as "first" and "second" are used merely to distinguish one entity or operation from another, and do not necessarily require or imply any such actual relationship or order between these entities or operations. Furthermore, the terms "comprising," "including," or any other variations thereof are intended to cover non-exclusive inclusion, such that a process, method, article, or apparatus that comprises a list of elements includes not only those elements but also other elements not expressly listed, or elements inherent to such a process, method, article, or apparatus. Without further limitation, an element defined by the phrase "comprising one..." does not exclude the presence of other identical elements in the process, method, article, or apparatus that includes said element.

[0064] This application provides a method for decomposing overlapping peaks in de-instrumented spectra based on physical constraints, in order to solve the problem that existing technologies cannot guarantee the accuracy of the decomposition results of overlapping peaks in two spectral lines with very close center wavelengths.

[0065] It should be noted that the term "deconvolution" in this application refers to the process of deconvolving the observed spectrum with the instrument response function to eliminate the instrument broadening effect and recover spectral data that is closer to the true signal.

[0066] like Figure 1 As shown in the figure, an embodiment of this application provides a method for decomposing instrumentally convolutional spectral overlapping peaks based on physical constraints, comprising the following steps:

[0067] S101. Obtain the instrument response function of the low-resolution spectrometer.

[0068] It should be noted that when measuring with a spectrometer, the spectral data actually acquired by the spectrometer is the result of convolving the spectrometer's instrument response function with the original spectral data of the light source. Therefore, to facilitate deconvolution during subsequent on-site testing to reconstruct the original spectral data of the light source, the instrument response function of the low-resolution spectrometer is obtained in advance.

[0069] Optionally, in another embodiment of this application, one specific implementation of step S101 is as follows: Figure 2 As shown, it includes the following steps:

[0070] S201. Measure the narrow linewidth light source using a low-resolution spectrometer to obtain the spectrum of the narrow linewidth light source.

[0071] Narrow linewidth light sources can be light sources with narrow linewidths, such as halogen tungsten lamps, mercury lamps, and deuterium lamps. When measuring a narrow linewidth light source using a low-resolution spectrometer, the spectral data obtained after convolution is the spectral data of the instrument response function of the low-resolution spectrometer. Therefore, the instrument response function of the low-resolution spectrometer can be obtained by measuring the spectrum of the narrow linewidth light source.

[0072] S202. Obtaining instrument broadening of a low-resolution spectrometer from the spectrum of a narrow-linewidth light source.

[0073] Specifically, the broadening determined by the low-resolution spectrometer can be obtained from the spectrum of a narrow-linewidth light source; this is known as instrument broadening. The higher the resolution of the spectrometer, the smaller the instrument broadening, thus making overlapping peaks more likely to appear, and the lower the separation of these overlapping peaks.

[0074] S203. Based on the instrument broadening of the low-resolution spectrometer, obtain the instrument response function of the low-resolution spectrometer.

[0075] Specifically, by utilizing the instrument broadening of a low-resolution spectrometer, the instrument response function of the low-resolution spectrometer is constructed, that is, the instrument response curve of the low-resolution spectrometer is characterized as follows:

[0076]

[0077] in, The center wavelength of the spectral line; To broaden the instrument.

[0078] S102. Obtain the physical constraint information of the interference spectral peaks of the current target detection object.

[0079] It should be noted that, in order to avoid the problem of redundant degrees of freedom that cannot guarantee effective decomposition under ultra-low separation, the degrees of freedom in the fitting process need to be reduced in this embodiment. Since some physical process parameters of the overlapping peak spectral lines to be decomposed in the same application scenario are fixed, these fixed physical process parameters are introduced as constraint parameters in this embodiment, thereby reducing the degrees of freedom in the fitting process and ensuring effective decomposition of overlapping peaks.

[0080] The physical constraint information includes the center wavelengths of the interfering spectral peaks of the current target detection object and the broadening constraint information, specifically the center wavelengths and broadening constraint information of two interfering spectral peaks. The broadening constraint information can be the broadening ratio or broadening coefficient ratio of the two interfering spectral peaks, etc.

[0081] Specifically, for physical processes dominated by Doppler broadening, the Doppler broadening is as follows:

[0082]

[0083] Where T is the particle temperature and m is the atomic mass.

[0084] Therefore, the ratio of the Doppler broadening of the two spectral lines can be expressed as:

[0085]

[0086] In the case of local thermal equilibrium, the temperatures of the two particles are equal, i.e., T1 = T2. Even for most other cases, the ratio of the temperatures of the two particles, T1 / T2, in repeated physical processes can be considered constant. Therefore, the Doppler broadening ratio is a constant for the same physical process and can be used as physical constraint information.

[0087] For physical processes dominated by Stark broadening, Stark broadening is:

[0088]

[0089] Where n e It is electron density. It is the broadening factor, which depends weakly on T. In the same plasma, the electron density is constant; that is, for the Stark broadening of two spectral lines, the electron density value is fixed. Therefore, the ratio of Stark broadenings can be expressed as: .

[0090] For the same physical process, the change in T between multiple measurements can be considered small. Therefore, the Stark broadening ratio is also a constant and can be used as physical constraint information. Since the Stark broadening ratio is the ratio of broadening coefficients, the ratio of broadening coefficients can be directly used as physical constraint information.

[0091] Therefore, regarding the acquired broadening constraint information: If the physical process is dominated by Doppler broadening, the acquired information will be the Doppler broadening constraint information, such as the Doppler broadening ratio. If the physical process is dominated by Stark broadening, the acquired information will be the Stark broadening constraint information, such as the Stark broadening ratio or the ratio of broadening coefficients.

[0092] Optionally, in another embodiment of this application, one specific implementation of step S102 includes:

[0093] The sample of the current target analyte is measured using a high-resolution spectrometer to obtain the target interference spectral peak, and the center wavelength and broadening ratio of the interference spectral peak are obtained from the target interference spectral peak.

[0094] Since high-resolution spectrometers can detect sufficiently accurate spectral data, in this embodiment, measurements are taken on a sample of the target analyte in the current application scenario to obtain sufficiently accurate spectral data, namely, the target interference peaks. Correspondingly, the physical constraint parameters of the two interfering peaks can be obtained from the target interference peaks, which can then be used to separate the interference peaks in the low-resolution spectrometer measurement spectrum. For example, as... Figure 3 As shown, for the target analyte containing uranium and iron, measurements using a high-resolution spectrometer clearly distinguish the spectral peaks of uranium and iron. However, measurements using a low-resolution spectrometer show overlapping spectral peaks of uranium and iron. Therefore, the spectrum measured using a high-resolution spectrometer, such as... Figure 4 As shown, the spectral peaks of uranium and iron can be accurately separated, thereby obtaining the center wavelength and broadening constraint information of the spectral peaks of uranium and iron, which can be obtained as shown in Table 1 below.

[0095] Table 1

[0096]

[0097] Optionally, in another embodiment of this application, another specific implementation of step S102 includes:

[0098] Find the information of the interference spectral lines of the current target object in the database or literature, and obtain the physical constraint information of the interference spectral lines of the current target object based on the information of the interference spectral lines of the current target object.

[0099] It should be noted that since the physical constraint information is relatively fixed, parameters related to the interference spectral lines of the current target object and the physical constraint information can be found in databases or literature. Then, by using the relationship between these parameters and the physical constraint information, the physical constraint information of the interference spectral peaks of the current target object can be obtained.

[0100] S103. Whenever on-site detection is performed, the current target object is detected by a low-resolution spectrometer to obtain the spectrum of the current target object.

[0101] After obtaining the instrument response function and corresponding physical constraint information of the low-resolution spectrometer, the current target object in the field can be detected using the low-resolution spectrometer. Each detection will yield the spectrum of the current target object in the field.

[0102] S104. Based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interference peaks, the spectrum of the current target detection object in the field is fitted by convolution or deconvolution operation to obtain the decomposed spectrum of the current target detection object in the field.

[0103] It should be noted that, based on the instrument response function of a low-resolution spectrometer, the spectrum of the current target object in the field can be fitted using convolution or deconvolution operations to obtain the separated spectrum. During the fitting process, the corresponding parameters are constrained by the physical constraint information of the interference peaks, thereby reducing the degrees of freedom in the fitting process and enabling the accurate decomposition of the spectrum of the current target object in the field.

[0104] Optionally, an overlapping peak decomposition model can be constructed using the physical constraint information of the interfering spectral peaks, and the overlapping peak decomposition model can be further used to fit the spectrum of the current target detection object in the field.

[0105] For example, for an interfering spectral peak, the following overlapping peak decomposition model can be constructed using the center wavelengths and broadening of the two peaks:

[0106]

[0107] Where A1 and A2 are the intensities of the two spectral lines; and The center wavelength of the two spectral lines; and The broadening of two spectral lines is called Doppler broadening or Stark broadening; noise refers to the amount of noise.

[0108] The spectrum of the current target object in the field is the result of convolving the instrument response function of the low-resolution spectrometer with the spectral lines of the original spectrum of the target object, i.e., the original spectral lines of the light source. Therefore, the spectrum of the current target object in the field can be decomposed based on the instrument response function of the low-resolution spectrometer. Since the overlapping peak decomposition model contains predetermined and fixed physical constraints, it can constrain the corresponding parameters in the spectral model of the current target object, thereby reducing the degrees of freedom in the fitting process and ensuring accurate results.

[0109] It should also be noted that the separation of overlapping peaks is mainly to determine the spectral intensity of the two particles. In addition, it can also determine the specific broadening of the two spectral lines, that is, to determine the spectral parameters of the two spectral lines that are not determined in the spectral model of the current target detection object. Therefore, by using the light source broadening model and the instrument response function of the low-resolution spectrometer to fit the spectral model of the current target detection object in the field, the relevant parameters of the two overlapping peaks in the current low-resolution spectral data can be determined, thereby obtaining the spectrum of the current target detection object after decomposition in the field.

[0110] Optionally, in another embodiment of this application, one specific implementation of step S104 is as follows: Figure 5As shown, it includes the following steps:

[0111] S501. Convolve the overlapping peak decomposition model constructed based on the physical constraint information of the interference spectral peaks with the instrument response function of the low-resolution spectrometer to obtain the convolution superposition model.

[0112] It should be noted that since the spectrum of the current target object being detected on-site is a model obtained by convolving the instrument response function of the low-resolution spectrometer, convolving the overlapping peak decomposition model with the instrument response function of the low-resolution spectrometer yields the convolution superposition model. This results in the actual result obtained by the spectrometer, which is a model consistent with the spectral model format of the current target object being detected on-site. Therefore, the spectral model of the current target object being detected on-site can be fitted using the convolution superposition model.

[0113] S502. Based on the convolution superposition model, the spectrum of the current target detection object in the field is fitted by the nonlinear least squares method to obtain the spectrum of the current target detection object in the field after decomposition.

[0114] Since both the convolutional superposition model and the spectral model of the current target object in the field are convolved with the instrument response function and have the same format, and the convolutional superposition model contains predetermined parameters, fitting the spectral model of the current target object in the field using the convolutional superposition model allows for the constraint of the corresponding parameters in the spectral model of the current target object using the predetermined parameters contained in the convolutional superposition model. This ensures that the accurate intensity of the two spectral lines in the spectral model of the current target object in the field is obtained, i.e., the intensity of the two overlapping peaks in the current low-resolution spectral data. To obtain accurate results, in this embodiment, the remaining parameters, including the two spectral line intensities and a broadening, are optimized using a nonlinear least squares method, thus finally obtaining the intensity of the two separated spectral lines.

[0115] Alternatively, in another embodiment of this application, another specific implementation of step S104 is as follows: Figure 6 As shown, it includes the following steps:

[0116] S601. Use the instrument response function of the low-resolution spectrometer to deconvolve the spectrum of the current target object in the field to obtain the current original spectral model.

[0117] Since the spectral model of the current target object in the field is the result of convolving the original spectrum of the target object with the instrument response function of a low-resolution spectrometer, the original spectral model can be obtained by deconvolving the spectral model of the current target object with the instrument response function of the low-resolution spectrometer. Since the overlapping peak decomposition model is also the original spectral model, the format of the current original spectral model and the overlapping peak decomposition model are consistent. Subsequently, the overlapping peak decomposition model is used to fit the current original spectral model.

[0118] S602. Using the overlapping peak decomposition model constructed based on the physical constraint information of the interference spectral peaks, the original spectral model is fitted by the nonlinear least squares method to obtain the spectrum of the current target detection object in the field after decomposition.

[0119] Since the overlapping peak decomposition model has the same format as the current original spectral model, both being original spectra, and the overlapping peak decomposition model contains pre-defined physical constraint information, fitting it to the current original spectral model can effectively limit the parameters, thereby accurately determining the spectral intensities of the two spectral lines. Furthermore, the remaining parameters are optimized using the nonlinear least squares method to finally obtain the intensities of the two separated spectral lines.

[0120] Optionally, in another embodiment of this application, after performing step S105, the method may further include:

[0121] Based on the spectrum of the current target object in the decomposed field, a calibration curve for the current target object is established.

[0122] This application provides a method for decomposing overlapping peaks in instrument-convolution spectra based on physical constraints. It obtains the instrument response function of a low-resolution spectrometer, facilitating subsequent convolution or deconvolution of the data acquired by the low-resolution spectrometer to decompose overlapping peaks. Furthermore, it acquires physical constraint information for the interfering spectral peaks of the current target object; this physical constraint information includes the center wavelengths and broadening constraint information of the interfering spectral peaks of the current target object. Since accurate wavelength and broadening constraint information can be obtained through high-resolution spectrometers, databases, or relevant literature, and the center wavelengths and broadening constraint information can be considered constant under the same scene, pre-acquiring these parameters as physical constraint information for subsequent overlapping peak separation effectively reduces the degrees of freedom in the fitting process, thereby ensuring accurate separation results. Therefore, whenever on-site detection is performed, the current target object is detected using a low-resolution spectrometer to obtain its spectrum. Then, based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interfering spectral peaks, the spectrum of the current target analyte is fitted in the field through convolution or deconvolution operations to obtain the decomposed spectrum of the current target analyte. Thus, based on the pre-acquired instrument response function and the physical constraint parameters of the interfering spectral peaks, accurate separation of overlapping peaks measured by the low-resolution spectrometer is achieved, ensuring accurate measurement even with a low-resolution spectrometer. Therefore, this reduces the precision requirements of hardware equipment for in-situ atomic spectroscopy measurements, significantly reduces hardware costs, and improves signal stability compared to directly using a high-resolution spectrometer, demonstrating significant application value.

[0123] Therefore, this scheme, based on both center wavelength and broadening constraints, can accurately separate overlapping peaks measured by low-resolution spectrometers through convolution or deconvolution. For example, ... Figure 7 As shown, the figures from top left to bottom right represent the separated spectral lines for four cases. The top left figure is for the first case (case 0): spectral lines directly decomposed; the top right figure is for the second case (case 1): spectral lines decomposed only by deconvolution; the bottom left figure is for the third case (case 2): spectral lines separated by deconvolution based on center wavelength constraints; the bottom right figure is for the fourth case (case 3): spectral lines separated by deconvolution based on both center wavelength and broadening constraints, which is the spectral line separated using this scheme. Therefore, it is evident that this scheme achieves the best separation effect by simultaneously applying center wavelength and broadening constraints through deconvolution.

[0124] Furthermore, according to Figure 7The relevant quantitative indicators of the separated spectral peaks in the four cases are shown in Table 2 below. Specifically, it can be seen that, using the data from the high-resolution spectrometer (HSR) as the reference data, the fourth case (case 3), which uses this method for separation, is closest to the reference data, with the smallest result error, and is closest to the real situation.

[0125] Table 2

[0126]

[0127] Accordingly, the results of object calibration using the four examples above, along with the raw data, are as follows: Figure 8 As shown, the fourth case (case 3), which is the data calibration data in this scheme, has the best linear effect, that is, the goodness of fit R. 2 The value is the largest.

[0128] Furthermore, the experimental data shown in Table 3 below are the calibration data for uranium-409 spectral lines commonly used in current practical engineering, as well as the experimental data and raw data for uranium-386 calibration using the four case studies mentioned above. As can be seen from the data in Table 3, using the fourth case (case 3), i.e., this scheme, compared to the raw data and the other three schemes, not only does the goodness of fit R... 2 The results are larger, and the relative standard deviation (RSD) is significantly reduced. Furthermore, compared to the original data and current engineering standard uranium-409 calibration, this method greatly reduces the detection limit, thus demonstrating superior performance not only compared to experimental data from other cases but also compared to actual engineering applications. Specifically, it can also be seen that... Figure 9 The data shown are the calibration data of uranium-386 using this method and the calibration data of uranium-409 in current actual engineering. It is clear that this method has a lower limit of detection (LOD), so the detection requirements of this method are lower and the results are easier to detect.

[0129] Table 3

[0130]

[0131] Moreover, through experiments, this scheme not only achieves accurate separation of spectra measured by low-resolution spectrometers, resulting in accurate measurement results, but also achieves measurement performance superior to that of high-resolution spectrometers. Figure 10 As shown, the upper figure is the calibration curve achieved by spectral separation using this method on a low-resolution spectrometer, while the lower figure is the calibration curve achieved by a high-resolution spectrometer. Table 4 below shows the quantitative indicators of these two methods. Therefore, through... Figure 10As shown in Table 4, the results achieved by this scheme are superior to the calibration results of high-resolution spectrometers. This is because this scheme avoids the problems of low light throughput and poor signal stability inherent in high-resolution spectrometers.

[0132] Table 4

[0133]

[0134] Another embodiment of this application provides a device for de-instrumenting spectral overlapping peaks based on physical constraints, such as... Figure 11 As shown, it includes:

[0135] The function acquisition unit 1101 is used to acquire the instrument response function of the low-resolution spectrometer.

[0136] The constraint information acquisition unit 1102 is used to acquire the physical constraint information of the interference spectrum peaks of the current target detection object. The physical constraint information includes the center wavelengths and broadening constraint information of each interference spectrum peak of the current target detection object.

[0137] The detection unit 1103 is used to detect the current target object in the field using a low-resolution spectrometer whenever on-site detection is performed, and to obtain the spectrum of the current target object in the field.

[0138] The decomposition unit 1104 is used to fit the spectrum of the current target object in the field through convolution or deconvolution operations based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interference peaks, so as to obtain the decomposed spectrum of the current target object in the field.

[0139] Optionally, in another embodiment of the physical constraint-based de-instrumentation spectral overlapping peak decomposition device provided in this application, the function acquisition unit includes:

[0140] The measurement unit is used to measure narrow-linewidth light sources using a low-resolution spectrometer to obtain the spectrum of the narrow-linewidth light source.

[0141] The broadening acquisition unit is used to acquire instrument broadening of a low-resolution spectrometer from the spectrum of a narrow-linewidth light source.

[0142] The function building unit is used for instrument broadening based on the low-resolution spectrometer to obtain the instrument response function of the low-resolution spectrometer.

[0143] Optionally, in another embodiment of the physical constraint-based de-instrumentation spectral overlapping peak decomposition device provided in this application, the constraint information acquisition unit includes:

[0144] The first constraint information acquisition unit is used to measure the sample of the current target analyte using a high-resolution spectrometer, obtain the target interference spectrum peak, and obtain the center wavelength and broadening ratio of the interference spectrum peak from the target interference spectrum peak.

[0145] Optionally, in another embodiment of the physical constraint-based de-instrumentation spectral overlapping peak decomposition device provided in this application, the constraint information acquisition unit includes:

[0146] The second constraint information acquisition unit is used to find the information of the interference spectral lines of the current target detection object from the database or literature, and obtain the physical constraint information of the interference spectral peaks of the current target detection object based on the information of the interference spectral lines of the current target detection object.

[0147] Optionally, in another embodiment of the physical constraint-based deconvolution spectral overlapping peak decomposition device provided in this application, the decomposition unit includes:

[0148] The convolution unit is used to convolve the overlapping peak decomposition model constructed based on the physical constraint information of the interference spectral peaks with the instrument response function of the low-resolution spectrometer to obtain the convolution superposition model.

[0149] The first fitting unit is used to fit the spectrum of the current target detection object in the field based on the convolution stacking model and the nonlinear least squares method to obtain the spectrum of the current target detection object in the field after decomposition.

[0150] Optionally, in another embodiment of the physical constraint-based deconvolution spectral overlapping peak decomposition device provided in this application, the decomposition unit includes:

[0151] The deconvolution unit is used to deconvolve the spectrum of the current target object in the field using the instrument response function of the low-resolution spectrometer to obtain the current original spectral model.

[0152] The second fitting unit is used to fit the current original spectral model to the overlapping peak decomposition model constructed based on the physical constraint information of the interference spectral peaks, and obtain the spectrum of the current target detection object in the field after decomposition by using the nonlinear least squares method.

[0153] Optionally, in another embodiment of the physical constraint-based de-instrumentation spectral overlapping peak decomposition device provided in this application, the device further includes:

[0154] The calibration curve establishment unit is used to establish the calibration curve of the current target detection object based on the spectrum of the current target detection object in the decomposed field.

[0155] It should be noted that the specific working process of each unit provided in the above embodiments of this application can be referred to the implementation process of the corresponding steps in the above method embodiments, and will not be repeated here.

[0156] Those skilled in the art will further recognize that the units and algorithm steps of the various examples described in conjunction with the embodiments disclosed herein can be implemented in electronic hardware, computer software, or a combination of both. To clearly illustrate the interchangeability of hardware and software, the components and steps of the various examples have been generally described in terms of functionality in the foregoing description. Whether these functions are implemented in hardware or software depends on the specific application and design constraints of the technical solution. Those skilled in the art can use different methods to implement the described functions for each specific application, but such implementation should not be considered beyond the scope of this application.

[0157] The above description of the disclosed embodiments enables those skilled in the art to make or use this application. Various modifications to these embodiments will be readily apparent to those skilled in the art, and the general principles defined herein may be implemented in other embodiments without departing from the spirit or scope of this application. Therefore, this application is not to be limited to the embodiments shown herein, but is to be accorded the widest scope consistent with the principles and novel features disclosed herein.

Claims

1. A method for decomposing overlapping peaks in instrument-constrained deconvolution spectra, characterized in that, include: Obtain the instrument response function of the low-resolution spectrometer; Obtain physical constraint information of the interference spectrum peaks of the current target detection object; wherein, the physical constraint information includes the center wavelengths and broadening constraint information of the interference spectrum peaks of the current target detection object; Whenever on-site detection is performed, the current target object is detected by the low-resolution spectrometer to obtain the spectrum of the current target object. Based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interference peaks, the spectrum of the current target detection object in the field is fitted by convolution or deconvolution operations to obtain the decomposed spectrum of the current target detection object in the field.

2. The method according to claim 1, characterized in that, The acquisition of the instrument response function of the low-resolution spectrometer includes: The spectrum of the narrow linewidth light source is obtained by measuring the narrow linewidth light source using the low-resolution spectrometer. The instrument broadening of the low-resolution spectrometer is obtained from the spectrum of the narrow-linewidth light source; Based on the instrument broadening of the low-resolution spectrometer, the instrument response function of the low-resolution spectrometer is obtained.

3. The method according to claim 1, characterized in that, The step of obtaining the physical constraint information of the interference spectral peaks of the current target detection object includes: The sample of the current target analyte is measured using a high-resolution spectrometer to obtain the target interference spectral peak, and the center wavelength and broadening ratio of the interference spectral peak are obtained from the target interference spectral peak.

4. The method according to claim 1, characterized in that, The step of obtaining the physical constraint information of the interference spectral peaks of the current target detection object includes: Information on the interference spectral lines of the current target object is retrieved from a database or literature, and the physical constraint information of the interference spectral peaks of the current target object is obtained based on the information on the interference spectral lines of the current target object.

5. The method according to claim 1, characterized in that, The method involves fitting the spectrum of the current target object in the field using convolution or deconvolution operations based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interference peaks, to obtain the decomposed spectrum of the current target object in the field, including: The overlapping peak decomposition model constructed based on the physical constraint information of the interference spectral peaks is convolved with the instrument response function of the low-resolution spectrometer to obtain the convolution superposition model. Based on the convolution stacking model, the spectrum of the current target detection object in the field is fitted by the nonlinear least squares method to obtain the decomposed spectrum of the current target detection object in the field.

6. The method according to claim 1, characterized in that, Based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interfering spectral peaks, the spectrum of the current target detection object in the field is fitted by convolution or deconvolution operations to obtain the decomposed spectrum of the current target detection object in the field, including: The instrument response function of the low-resolution spectrometer is used to deconvolve the spectrum of the current target analyte in the field to obtain the current original spectral model; The overlapping peak decomposition model, constructed using the physical constraint information of the interference spectral peaks, is fitted to the current original spectral model using the nonlinear least squares method to obtain the decomposed spectrum of the current target detection object in the field.

7. The method according to claim 1, characterized in that, After fitting the spectrum of the current target analyte in the field through convolution or deconvolution operations based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interference peaks to obtain the decomposed spectrum of the current target analyte in the field, the method further includes: Based on the spectrum of the current target detection object after decomposition at the site, a calibration curve for the current target detection object is established.

8. A device for decomposing overlapping peaks in instrument-convolutional spectra based on physical constraints, characterized in that, include: The function acquisition unit is used to acquire the instrument response function of the low-resolution spectrometer; The constraint information acquisition unit is used to acquire the physical constraint information of the interference spectrum peak of the current target detection object; wherein, the physical constraint information includes the center wavelengths of each of the interference spectrum peaks of the current target detection object and the broadening constraint information; The detection unit is used to detect the current target object in the field using the low-resolution spectrometer whenever on-site detection is performed, and to obtain the spectrum of the current target object in the field. The decomposition unit is used to fit the spectrum of the current target detection object in the field through convolution or deconvolution operations based on the instrument response function of the low-resolution spectrometer and the physical constraint information of the interference spectral peaks, so as to obtain the decomposed spectrum of the current target detection object in the field.

9. The apparatus according to claim 8, characterized in that, The function acquisition unit includes: The measurement unit is used to measure the narrow linewidth light source using the low-resolution spectrometer to obtain the spectrum of the narrow linewidth light source; A broadening acquisition unit is used to acquire the instrument broadening of the low-resolution spectrometer from the spectrum of the narrow-linewidth light source. The function construction unit is used to obtain the instrument response function of the low-resolution spectrometer based on the instrument broadening of the low-resolution spectrometer.

10. The apparatus according to claim 8, characterized in that, The constraint information acquisition unit includes: The first constraint information acquisition unit is used to measure the sample of the current target analyte using a high-resolution spectrometer, obtain the target interference spectrum peak, and obtain the center wavelength and broadening ratio of the interference spectrum peak from the target interference spectrum peak.

11. The apparatus according to claim 8, characterized in that, The constraint information acquisition unit includes: The second constraint information acquisition unit is used to find the information of the interference spectral lines of the current target detection object from the database or literature, and obtain the physical constraint information of the interference spectral peak of the current target detection object based on the information of the interference spectral lines of the current target detection object.

12. The apparatus according to claim 8, characterized in that, The decomposition unit includes: The convolution unit is used to convolve the overlapping peak decomposition model constructed based on the physical constraint information of the interference spectral peaks with the instrument response function of the low-resolution spectrometer to obtain the convolution superposition model. The first fitting unit is used to fit the spectrum of the current target detection object in the field based on the convolution superposition model and the nonlinear least squares method to obtain the decomposed spectrum of the current target detection object in the field.

13. The apparatus according to claim 8, characterized in that, The decomposition unit includes: The deconvolution unit is used to deconvolve the spectrum of the current target object in the field using the instrument response function of the low-resolution spectrometer to obtain the current original spectral model; The second fitting unit is used to fit the current original spectral model with an overlapping peak decomposition model constructed based on the physical constraint information of the interference spectral peaks, and obtain the spectrum of the current target detection object in the field after decomposition by using the nonlinear least squares method.

14. The apparatus according to claim 8, characterized in that, Also includes: The calibration curve establishment unit is used to establish the calibration curve of the current target detection object based on the spectrum of the current target detection object in the decomposed field.

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