CN113970539B - Raman spectrum method for rapidly detecting substances in packaging container - Google Patents
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- G01N21/00—Investigating or analysing materials by the use of optical means, i.e. using sub-millimetre waves, infrared, visible or ultraviolet light
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Abstract
The invention provides a Raman spectrum method for rapidly detecting substances in a packaging container, which comprises the following steps: s1, carrying out physical modeling on a detected sample, wherein the established model is a double-layer medium model, an upper-layer medium represents a container wall and belongs to a uniform medium, and a lower-layer medium represents a substance to be detected and is a turbid scattering medium; establishing a photon transfer model of a double-layer medium model; s2, carrying out photon transmission according to the photon transmission model, carrying out Monte Carlo simulation on the transmission process of photons in the double-layer medium model, and finding out the optimal offset distance required by detecting the sample; s3, carrying out spectrum acquisition at a zero offset position and an optimal offset position; and S4, performing proportional subtraction calculation by using the Raman spectra at the zero offset position and the optimal spatial offset position to obtain a pure Raman spectrum of the hidden substance. The invention shortens the detection time and reduces the detection steps by selecting the optimal offset distance in advance.
Description
Technical Field
The invention relates to an optical detection method, in particular to a Raman spectrum method for rapidly detecting substances in a packaging container.
Background
The spatial shift Raman spectroscopy technology is a novel Raman spectroscopy detection technology and can be used for detecting substances hidden in a container. When the system is used, a series of Raman spectrums are collected from different positions of a sample area deviating from a laser excitation point, relative Raman spectrums of a container wall and a substance hidden in the container, which are contained in the spectrums collected at different spatial positions, have different intensities, and the Raman spectrums of the hidden substance can be obtained by analyzing the collected spectrums by using a multivariate analysis method, so that the detection of the substance in the container is realized. The method needs to collect a large amount of spectra and perform data analysis processing, so the required spectrum collection time is too long, and the method is not favorable for on-site rapid detection.
On the other hand, the raman signal is a weak signal, when the collection point and the focus of the excitation light are not at the same spatial position, a longer CCD integration time is required to be set for collecting an effective spectrum, a series of spectra are often collected and analyzed during use, which greatly prolongs the detection time. The detection method greatly limits the wide application of the spatial shift Raman spectrum, so that the method and the technology for researching the rapid measurement of the spatial shift Raman spectrum have important significance and wide application value.
Through retrieval, a novel spatial offset Raman detection system is provided in the patent 202022830258.8, and a scheme for continuously adjusting the spatial offset distance is provided in the patent 201611029580.2, but a selection method and a rapid detection principle of the offset distance are not given, so that a large amount of spectral data needs to be measured in use, and the rapid detection is not suitable.
Disclosure of Invention
Aiming at the defects in the prior art, the invention aims to provide a rapid spatial offset Raman detection method, which shortens the detection time and reduces the detection steps by selecting the optimal offset distance in advance.
The purpose of the invention is realized by the following technical scheme:
a Raman spectrum method for rapidly detecting the material in a packaging container comprises the following steps:
s1, carrying out physical modeling on a sample to be detected, wherein the established model is a double-layer medium model, an upper-layer medium represents a container wall and belongs to a uniform medium, and a lower-layer medium represents a substance to be detected and is a turbid scattering medium; establishing a photon transfer model of a double-layer medium model;
s2, photon transmission is carried out according to the photon transmission model, monte Carlo simulation is carried out on the transmission process of photons in the double-layer medium model, the position capable of collecting the Raman scattering photons generated at most in the lower-layer medium is found, and the offset distance corresponding to the position is the optimal offset distance;
s3, collecting spectrums of an actual sample to be detected at a zero offset position and an optimal spatial offset position by adopting a spatial offset Raman measurement system; when the distance between the focal points of two probes of the spatial offset Raman measurement system is the optimal offset distance, acquiring the position of the probe, namely the optimal spatial offset position;
and S4, performing proportional subtraction calculation on the Raman spectra at the zero offset position and the optimal spatial offset position to obtain the pure Raman spectrum of the substance to be detected.
Optionally, the photon transfer model of the double-layer medium model specifically includes:
setting the absorption coefficient mu of the medium when photons are transmitted in the upper medium a Scattering coefficient μ s And a refractive index, wherein:
utilizing the absorption coefficient mu 'of the medium at the wavelength of the excitation light' a And scattering coefficient mu' s Approximating the absorption coefficient mu of the substitute medium over the entire Raman band a (lambda) and scattering coefficient mu s (λ); taking into account both absorption and scattering of the medium, the overall attenuation coefficient is:
μ′ t ＝μ′ s +μ′ a
after the light beam passes through the I, the light intensity after absorption and scattering is as follows:
the scattered light intensity is:
the intensity of light absorbed is:
when photons are transmitted in the upper mediumMay be absorbed, scattered or continue to transmit, and the probability of scattering, absorption and continuing to transmit is set as:
and
the direction of the scattered photons is determined according to a meter scattering function; and copying all the scattered photons as Raman photons after the first transmission, and setting that the Raman photons in the upper medium are not transmitted any more.
Optionally, integrating multiple scattering processes into one scattering event as the photons pass in the underlying medium, the photons propagating along a straight line in each scattering event, the propagation direction of the photons in the next scattering event being completely random compared to the previous scattering event, the photon transfer distance in each scattering event being the average distance the photons transfer within the underlying medium before they significantly deviate from their original propagation direction; raman photons generated in the lower medium will stop propagating when they reach the upper medium, ignoring the absorption of photons by the lower medium.
Optionally, in S2, a three-dimensional rectangular coordinate system is established, an interface between the upper surface of the double-layer medium model and the air is located on an x-o-y plane, the double-layer medium is regarded as an infinite medium in the x direction and the y direction, and the thickness of the upper layer medium is d 1 The thickness of the lower layer medium is d 2 So that the spatial extent of the upper layer medium is: -d 1 <z<0, the spatial range of the lower medium is as follows: - (d) 2 +d 1 )<z<-d 1 (ii) a The inclination angles of the confocal probe and the collecting probe are 45 degrees and-45 degrees respectively, the space positions of the confocal probe and the collecting probe are set, the focal point center of the confocal probe is located at the origin of coordinates, the focal point center of the collecting probe is located on a Z =0 plane, and the distance between the focal points is an offset distance.
Optionally, in S2, the photon propagation process is set as follows:
setting N photons on the surface of a front lens of an excitation probe, wherein each photon starts to propagate towards a random point in the range of a focal spot;
the photons are refracted when entering the upper medium, and the propagation direction after refraction is calculated according to the law of refraction;
when photons are transmitted in the upper medium, calculating the probability of absorption, scattering and continuous transmission of the photons according to the scattering coefficient and the absorption coefficient of the upper medium, setting the next state of the photons according to the probability, and recording the generated Raman photons;
when a photon propagates in the underlying medium, the single transmission distance is the average distance that the photon propagates in the underlying medium before deviating significantly from its original propagation direction, the photon transmission direction is completely randomized in the next scattering event, and the laser photon is probabilistically converted into a raman photon;
setting a collection range of a collection probe, counting the number of Raman photons in the collection range, and taking the number of photons as Raman intensity;
repeating the above process, averaging the number of Raman photons as a simulation result, and recording the spatial offset distance corresponding to the position where the most Raman photons are generated from the collected lower medium as the optimal offset distance.
Compared with the prior art, the invention has the following beneficial effects:
(1) The invention only needs to collect spectra at the zero offset position and the optimal space offset distance position, and then uses the proportional subtraction method to calculate to obtain the pure Raman spectrum of the substance in the container, thereby greatly reducing the measurement times, shortening the data processing time and obviously improving the detection speed of the space offset Raman spectrum.
(2) The sample photon transfer model adopted by the invention is suitable for containers such as glass, plastic and the like, the optimal offset distance obtained by adopting a simulation method is consistent with the optimal offset distance obtained by an experiment, and the modeling method is proved to be effective and can be suitable for various detection scenes.
Drawings
Other features, objects and advantages of the invention will become more apparent upon reading of the detailed description of non-limiting embodiments with reference to the following drawings:
FIG. 1 is a model and Raman measurement system used in simulation in an embodiment of the present invention;
FIG. 2 is a graph showing the optimum offset distances for different thicknesses obtained by simulation in an embodiment of the present invention;
FIG. 3 is a flow chart of simulated photon delivery in an embodiment of the present invention;
FIG. 4 is a Raman spectrum of a substance to be measured under 2mm polyethylene obtained in the embodiment of the present invention.
Detailed Description
The present invention will be described in detail with reference to specific examples. The following examples will aid those skilled in the art in further understanding the present invention, but are not intended to limit the invention in any manner. It should be noted that variations and modifications can be made by persons skilled in the art without departing from the spirit of the invention. All falling within the scope of the present invention.
Referring to fig. 1, in one embodiment of the present invention, a measurement system is used that includes a computer, a laser, a spectrometer, a confocal raman probe, and a collection probe, and a two-layer medium model (upper medium, lower medium).
Specifically, the Raman spectrum method for rapidly detecting the substances in the packaging container specifically comprises the following steps:
step 2, carrying out Monte Carlo simulation on the transmission process of photons in the double-layer medium model, finding out the position capable of collecting the Raman scattering photons generated at most in the lower-layer medium, wherein the offset distance corresponding to the position is the optimal offset distance;
step 3, carrying out spectrum collection on an actual detected object (sample) at a zero offset position and an optimal spatial offset position by adopting a spatial offset Raman measurement system;
in the step, the spatial migration Raman spectrum measuring system comprises a conventional Raman measuring system which comprises a laser, a spectrometer, a confocal Raman fiber probe and a movable collecting probe and is used for collecting light with different migration distances; when the distance between the focuses of the two probes is the optimal offset distance, the position of the collecting probe is the optimal spatial offset position;
and 4, performing proportional subtraction calculation on the Raman spectrums at the zero offset position and the optimal spatial offset position to obtain a pure Raman spectrum of the measured substance.
Preferably, in step 3, K spectra are acquired at the zero offset and the optimal spatial offset, respectively, and averaged to obtain the actual measurement spectrum at the corresponding position.
As a preferred embodiment, between step 3 and step 4, the method further comprises: and (4) preprocessing the spectrum obtained in the step (3), and then executing the step (4). Specifically, the preprocessing may be smoothing filtering, background subtraction, intensity normalization, or the like on the actually measured raman spectrum. Further, the spectrum may be filtered using an S-G convolution smoothing method, background subtracted using an improved polynomial fitting method, and intensity normalized for the spectrum.
According to the Raman spectrum method for rapidly detecting the substance in the packaging container in the embodiment of the invention, the photon transfer model of the detected sample is theoretically constructed, the Monte Carlo simulation is adopted to obtain the scattering photon transmission distribution rule, and the Raman spectrum of the substance in the packaging container is rapidly detected by adopting a space offset Raman two-step measurement method. The measurement times are greatly reduced by selecting the optimal offset distance in advance, the data processing time is shortened, and the spatial offset Raman spectrum detection speed is obviously improved.
In order to better understand the above technical solution of the present invention, the following description is made with reference to specific detection objects, but it should be noted that the following preferred embodiments are not intended to limit the present invention:
the sample to be detected is a double-layer sample consisting of a container wall and a medicine. This example uses white polyethylene sheets each 0.4mm thick to simulate a container wall, with 10 different thicknesses of 0.4-4.0 mm formed by stacking, and metronidazole for the drug, 2mm thick.
in step 1, when photons are transmitted in the upper medium, the absorption coefficient mu of the medium is set a Scattering coefficient μ s And a refractive index. During the propagation of photons, the intensity of the laser beam is reduced by the absorption and scattering of the photons in the medium, the scattering coefficient and the absorption coefficient describe the scattering and absorption degree of the photons by the medium, respectively, and the sum of the scattering coefficient and the absorption coefficient corresponds to the attenuation coefficient.
By utilizing the absorption coefficient mu 'of the medium at the excitation light wavelength' s And scattering coefficient mu' s Approximating the absorption coefficient mu of the surrogate medium over the entire Raman scattering band a (lambda) and scattering coefficient mu s (lambda). Taking into account the absorption and scattering of the medium, the total attenuation coefficient mu' t Comprises the following steps:
μ′ t ＝μ′ s +μ′ a
after the light beam passes through the light beam I, the light intensity I is absorbed and scattered t Comprises the following steps:
intensity of scattered light I s Comprises the following steps:
intensity of absorbed light I A Comprises the following steps:
photons may be absorbed, scattered, or continue to travel through the upper mediumThe transfer is maintained. The probability of scattering, absorption and continued transmission is set as follows:
and
the direction of the scattered photons is determined according to the meter scattering function. And copying all the scattered photons as Raman scattered photons after the first transmission, and setting the Raman scattered photons in the upper medium not to be transmitted continuously.
Further, the multiple scattering process is integrated into one scattering event when a photon passes in the underlying medium, with the photon propagating along a straight line in each scattering event, the photon propagation direction in the next scattering event being completely random compared to the previous scattering event, and the photon transfer distance in each scattering event being the average distance that the photon transfers within the sample before it deviates significantly from its original propagation direction. The raman scattered photons generated in the lower medium will stop propagating when they reach the upper medium, ignoring the absorption of photons by the lower medium.
In this embodiment, the single propagation distance of photons in the upper medium is set to 0.05mm, and the scattering coefficient is set to 6mm -1 Absorption coefficient was set to 0.01mm -1 The refractive index was 1.557.
In this example, the average propagation distance of photons in the underlying sample was set to 0.2mm. The optical density of the laser photon converted into Raman scattered photon is 0.005mm -1 。
Step 2, carrying out photon transmission according to the photon transmission model, carrying out Monte Carlo simulation on the transmission process of photons in the double-layer medium model, and finding out the optimal offset distance required by detecting the substance;
in step 2, a three-dimensional rectangular coordinate system is established, the upper surface of the double-layer medium model and the air interface are positioned on an x-o-y plane, the sample is regarded as an infinite medium in the x direction and the y direction, and the thickness of the upper medium is d 1 The thickness of the lower layer medium is d 2 So that the spatial extent of the upper layer medium is: -d 1 <z<0, the spatial range of the lower medium is as follows: - (d) 2 +d 1 )<z<-d 1 . The inclination angles of the confocal probe and the collecting probe are 45 degrees and-45 degrees respectively, the space positions of the confocal probe and the collecting probe are set, the focal point center of the confocal probe is located at the origin of coordinates, the focal point center of the collecting probe is located on a Z =0 plane, and the distance between the focal points is an offset distance.
FIG. 3 is a flow chart of simulated photon delivery in an embodiment of the present invention. Referring to fig. 3, in step 2, the photon propagation process is set as follows:
(1) N photons are provided at the front lens surface of the excitation probe, each photon starting to travel towards a random point within the focal spot.
(2) The photons are refracted when entering the upper medium, and the propagation direction after refraction is calculated according to the law of refraction;
(3) When photons are transmitted in an upper medium, calculating the probability of absorption, scattering and continuous transmission of the photons according to the scattering coefficient and the absorption coefficient of the sample, setting the next state of the photons according to the probability, and recording the generated Raman scattered photons;
(4) When a photon propagates in the underlying medium, the single transmission distance is the average distance that the photon propagates in the sample before significantly deviating from its original propagation direction, the photon transmission direction is completely randomized in the next scattering event, and the laser photon is probabilistically converted into a raman scattered photon;
(5) And setting a collection range of the collection probe, counting the number of Raman scattered photons in the collection range, and taking the number of photons as Raman intensity.
In this example, d 1 The value range of (a) is 0.4 mm-4.0 mm 2 Take 2mm.
In this embodiment, the following steps are performed:
(1) 2000 photons are placed at the front lens surface of the excitation probe, each photon facing x 2 +y 2 <0.0025, z =0 a randomly generated point in the spatial range starts to propagate.
(2) The photons are refracted when entering the upper medium, the propagation direction after refraction is calculated according to the law of refraction, and all the laser photons can enter the upper medium;
(3) When photons are transmitted in an upper medium, calculating the probability of absorption, scattering and continuous transmission of each photon according to the scattering coefficient and the absorption coefficient of the medium and the single transmission distance of the photons, which are set in the step 1, setting the next state of the photons according to the probability, and recording the generated Raman scattered photons;
(4) When photons are transmitted in a lower medium, the single transmission distance is set to be 0.2mm, the transmission direction of the photons is completely random in the next scattering event, and the laser photons are converted into Raman scattering photons according to probability;
(5) And setting the collection range of the collection probe according to the refractive index of the upper medium, and counting the number of Raman scattered photons which can be collected at different collection positions.
The procedure of (1) to (5) was repeated 100 times and the results were averaged as simulation results, and the optimum offset distances were 0.4mm, 0.9mm, 1.4mm, 1.9mm, 2.3mm, 2.7mm, 3.0mm, 3.3mm, 3.6mm and 3.8mm for polyethylene having a thickness of 0.4mm to 4.0mm, respectively.
Referring to fig. 2, the optimum offset distance for different thicknesses simulated in this embodiment is shown.
And 3, respectively collecting K spectra at the zero-space offset distance and the optimal offset distance found in the step 2, and averaging, wherein in the embodiment, K is 5.
And 4, preprocessing the average spectrum obtained in the step 3.
In this step, the specific pretreatment operation is: filtering the spectrum by adopting an S-G convolution smoothing method, taking the window width as 7, deducting the background by adopting an improved polynomial fitting method, wherein the polynomial order is 5, and carrying out intensity normalization on the spectrum. The improved polynomial fitting method is implemented using existing techniques.
Step 5, selecting Raman peak for proportional subtraction, in this example, selecting 1129cm -1 The spectral intensities at the raman shifts are subtracted proportionally.
In this step, the pure raman spectrum of the measured substance is obtained by using the following formula:
wherein SP is the calculated Raman spectrum, SP opt For spectra acquired at optimal offset distances, SP 0 For spectra collected at zero offset distance, R opt (Z) and R 0 (Z) are each SP opt And SP 0 Normalized raman intensity at raman shift Z; z is one satisfying R opt (Z)<R 0 (Z) Raman shift corresponding to Raman characteristic peak of condition.
FIG. 4 is a Raman spectrum of a substance to be measured under 2mm polyethylene obtained in the embodiment of the present invention. The experimental result shows that compared with the method of directly measuring the spectrums at different offset positions for multiple times, the method provided by the invention selects a proper spectrum as a measurement result, only the spectrums at the zero offset position and the optimal offset distance are required to be acquired, and the detection time can be greatly shortened.
The foregoing description has described specific embodiments of the present invention. It is to be understood that the present invention is not limited to the specific embodiments described above, and that various changes or modifications may be made by one skilled in the art within the scope of the appended claims without departing from the spirit of the invention.
Claims (6)
1. A Raman spectrum method for rapidly detecting the material in a packaging container is characterized by comprising the following steps:
s1, carrying out physical modeling on a sample to be detected, wherein the established model is a double-layer medium model, an upper-layer medium represents a container wall and belongs to a uniform medium, and a lower-layer medium represents a substance to be detected and is a turbid scattering medium; establishing a photon transfer model of a double-layer medium model;
s2, photon transmission is carried out according to the photon transmission model, monte Carlo simulation is carried out on the transmission process of photons in the double-layer medium model, the position capable of collecting the Raman scattering photons generated at most in the lower-layer medium is found, and the offset distance corresponding to the position is the optimal offset distance;
s3, collecting spectrums of an actual sample to be detected at a zero offset position and an optimal spatial offset position by adopting a spatial offset Raman measurement system; when the distance between the focal points of two probes of the spatial offset Raman measurement system is the optimal offset distance, acquiring the position of the probe, namely the optimal spatial offset position;
s4, performing proportional subtraction calculation on the Raman spectra at the zero offset position and the optimal spatial offset position to obtain a pure Raman spectrum of the substance to be detected;
the photon transmission model of the double-layer medium model specifically comprises the following steps:
setting the absorption coefficient mu of the medium when photons are transmitted in the upper medium a Scattering coefficient μ s And a refractive index, wherein:
by utilizing the absorption coefficient mu 'of the medium at the excitation light wavelength' a And scattering coefficient mu' s Approximating the absorption coefficient mu of the substitute medium over the entire Raman band a (lambda) and scattering coefficient mu s (λ); taking into account both absorption and scattering of the medium, the overall attenuation coefficient is:
μ′ t ＝μ′ s +μ' a
after the light beam passes through the I, the light intensity after absorption and scattering is as follows:
the scattered light intensity is:
the intensity of light absorbed is:
when photons are transmitted in the upper mediumMay be absorbed, scattered or continue to transmit, and the probability of scattering, absorption and continuing to transmit is set as:
and
the direction of the scattered photons is determined according to a meter scattering function; copying all the scattered photons as Raman photons after the first transmission, and setting the Raman photons in the upper medium not to be transmitted any more;
integrating multiple scattering processes into one scattering event as photons pass in the underlying medium, the photons propagating along a straight line in each scattering event, the propagation direction of the photons in the next scattering event being completely random compared to the previous scattering event, the photon pass distance in each scattering event being the average distance a photon passes in the underlying medium before it deviates significantly from its original propagation direction; stopping propagation when Raman photons generated in the lower medium reach the upper medium, and neglecting the absorption of the lower medium on the photons;
s2, a three-dimensional rectangular coordinate system is established, the interface between the upper surface of the double-layer medium model and the air is located on an x-o-y plane, the double-layer medium is regarded as a medium with infinite x direction and y direction, and the thickness of the upper layer medium is d 1 The thickness of the lower layer medium is d 2 So that the spatial extent of the upper layer medium is: -d 1 <z<0, the spatial range of the lower medium is as follows: - (d) 2 +d 1 )<z<-d 1 (ii) a The inclination angles of the confocal probe and the collecting probe are respectively 45 degrees and-45 degrees, the space positions of the confocal probe and the collecting probe are set, the focal center of the confocal probe is positioned at the origin of coordinates, the focal center of the collecting probe is positioned on a Z =0 plane, and the distance between the focal points is the offset distance;
in S2, the photon propagation process is set as follows:
setting N photons at the surface of a front lens of a confocal probe, wherein each photon starts to propagate towards a random point in the range of a focal spot;
the photons are refracted when entering the upper medium, and the propagation direction after refraction is calculated according to the law of refraction;
when photons are transmitted in the upper medium, calculating the probability of absorption, scattering and continuous transmission of the photons according to the scattering coefficient and the absorption coefficient of the upper medium, setting the next state of the photons according to the probability, and recording the generated Raman photons;
when a photon propagates in the underlying medium, the single transmission distance is the average distance that the photon propagates in the underlying medium before deviating significantly from its original propagation direction, the photon transmission direction is completely randomized in the next scattering event, and the laser photon is probabilistically converted into a raman photon;
setting a collection range of a collection probe, counting the number of Raman photons in the collection range, and taking the number of photons as Raman intensity;
and repeating the process, averaging the number of the Raman photons to obtain a simulation result, and recording the spatial offset distance corresponding to the position where the most Raman photons are generated by collecting the lower medium as the optimal offset distance.
2. A raman spectroscopy method for rapid detection of a substance inside a packaging container according to claim 1 wherein, in S3, K spectra are collected and averaged, and the average spectrum obtained is used as the measured spectrum of the corresponding location.
3. A raman spectroscopy method for rapid detection of a substance in a packaging container according to claim 1 wherein in S4 the intensity at the appropriate raman shift is selected for proportional subtraction to obtain a pure raman spectrum of the substance to be detected.
4. A raman spectroscopy method for rapidly detecting a substance in a packaging container according to claim 3, wherein in S4, the pure raman spectrum of the substance to be detected is obtained by using the following formula:
wherein SP is the calculated Raman spectrum, SP opt For spectra acquired at optimal offset distances, SP 0 For spectra collected at zero offset distance, R opt (Z) and R 0 (Z) are each SP opt And SP 0 Normalized raman intensity at raman shift Z; z is one satisfying R opt (Z)<R 0 (Z) Raman shift corresponding to Raman characteristic peak of condition.
5. A Raman spectroscopy method for rapidly detecting a substance in a packaging container according to any one of claims 1 to 4, wherein between S3 and S4, the method further comprises: and preprocessing the measured spectrum, wherein the preprocessing comprises smoothing filtering, background subtraction and normalization.
6. A Raman spectroscopy method for rapidly detecting a substance in a packaging container according to claim 5, wherein the pretreatment specifically comprises: filtering the spectrum by adopting an S-G convolution smoothing method, deducting the background by adopting an improved polynomial fitting method, and normalizing the intensity of the spectrum.
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