Compound element analysis method and device, computing equipment and storage medium

Abstract

The invention provides a compound element analysis method and device, computing equipment and a storage medium, and the compound element analysis method comprises the following steps: separating a target mixture through a gas chromatograph to obtain a to-be-detected substance, exciting the to-be-detected substance through a spectrum detector, and collecting an excitation spectrogram; calling a spectral energy level model, and determining the element type of the to-be-detected substance based on the wavelength of the excitation spectrogram; calling an excited state atomic concentration model, determining the excited state atomic concentration based on the light intensity of the excitation spectrogram, and determining the ground state atomic concentration according to the excited state atomic concentration; and determining the element concentration according to the excited state atom concentration and the ground state atom concentration, and determining the compound structure of the to-be-detected substance based on the element type and the element concentration. Elemental analysis of the compound is realized, elements contained in the compound can be obtained, and a foundation is laid for further accurate qualification of the compound.

Description

Technical Field

[0001] The present application relates to the field of elemental analysis technology, and in particular to a compound elemental analysis method. The present application also relates to a compound elemental analysis device, a computing device, and a computer-readable storage medium. Background Art

[0002] Elemental analysis is essential in analytical chemistry. It plays a vital role in studying the elemental composition of organic materials and compounds, and is widely used in chemical and pharmaceutical products. For example, it measures the carbon, hydrogen, oxygen, and nitrogen content in fine chemicals, pharmaceuticals, fertilizers, and petrochemicals. This reveals changes in compound properties and provides valuable information, making it an effective tool for scientific research.

[0003] Gas chromatography, coupled with various detectors, can generally only identify possible compounds based on the retention times of reference materials. However, these possible compounds are often based on empirical judgments and cannot confirm the compound's true structure, elemental structure, or other information. Gas chromatography-mass spectrometry, which utilizes fragment information to perform qualitative and quantitative analysis, is a highly sensitive and accurate method for qualitative and quantitative analysis. However, laboratory mass spectrometers are generally expensive and are rarely found in conventional laboratories. Summary of the Invention

[0004] In view of this, the present invention provides a compound element analysis method to address the technical deficiencies in the prior art. The present invention also provides a compound element analysis device, a computing device, and a computer-readable storage medium.

[0005] According to a first aspect of an embodiment of the present application, a method for elemental analysis of a compound is provided, comprising: Separating the target mixture by gas chromatography to obtain a substance to be detected, exciting the substance to be detected by a spectral detector, and collecting an excitation spectrum; Invoking a spectral energy level model to determine the element type of the substance to be detected based on the wavelength of the excitation spectrum; Invoking an excited-state atom concentration model to determine an excited-state atom concentration based on the light intensity of the excitation spectrum, and determining a ground-state atom concentration based on the excited-state atom concentration; The element concentration is determined according to the excited state atom concentration and the ground state atom concentration, and the compound structure of the substance to be detected is determined based on the element type and the element concentration.

[0006] Optionally, the process of constructing the spectral energy level model includes: Calculate the effective charge of the outermost electron using the myopic calculation method of the central force field and charge screening effect; Calculate the energy of each energy level of the outer electrons of the atom based on the ionization energy of the element and the effective charge number; According to the energy of each energy level of the outer electrons of the atom, the wavelength of the spectrum generated by the atom is calculated, and a spectrum energy level model is constructed according to the calculation results.

[0007] Optionally, the process of constructing the excited-state atom concentration model includes: A transition model is established based on Einstein's radiation transition theory, and a transition probability model is established by combining the Boltzmann distribution, blackbody radiation and Landberg formula. Determine the oscillator strength of electronic transitions; The excited-state atom concentration model is constructed according to the oscillator strength and the transition probability model.

[0008] Optionally, determining the ground state atomic concentration according to the excited state atomic concentration includes: Based on Bohr local thermal equilibrium, a model of excited state and ground state atomic concentrations is constructed; Based on the excited state and ground state atomic concentration model, the ground state atomic concentration is determined by the excited state atomic concentration.

[0009] Optionally, determining the element concentration according to the excited state atom concentration and the ground state atom concentration includes: Invoking a DBD non-equilibrium excitation model to determine the total amount of atoms based on the excited state atom concentration and the ground state atom concentration; A calibration model is called to determine the element concentration based on the total amount of atoms.

[0010] Optionally, calling the DBD non-equilibrium excitation model to determine the total amount of atoms based on the excited state atom concentration and the ground state atom concentration includes: Determine the equipment parameters of the DBD device and the neutral background gas density; The DBD non-equilibrium excitation model is called to determine the total amount of atoms based on the excited state atom concentration, the device parameters, and the neutral background gas density.

[0011] Optionally, calling a calibration model to determine the element concentration according to the total atomic mass includes: The calibration model is determined based on the detection device parameters of the excitation spectrum, and the total amount of atoms is used as an input of the calibration model to obtain the element concentration.

[0012] According to a second aspect of an embodiment of the present application, there is provided a compound element analysis device, comprising: a separation module configured to separate the target mixture by a gas chromatograph to obtain a substance to be detected, excite the substance to be detected by a spectral detector, and collect an excitation spectrum; A first analysis module is configured to call a spectral energy level model to determine the element type of the substance to be detected based on the wavelength of the excitation spectrum; a second analysis module configured to call an excited-state atom concentration model, determine an excited-state atom concentration based on the light intensity of the excitation spectrum, and determine a ground-state atom concentration based on the excited-state atom concentration; The third analysis module is configured to determine the element concentration according to the excited state atom concentration and the ground state atom concentration, and determine the compound structure of the substance to be detected based on the element type and the element concentration.

[0013] According to a third aspect of an embodiment of the present application, a computing device is provided, including: memory and processor; The memory is used to store computer-executable instructions, and the processor implements the steps of the compound element analysis method when executing the computer-executable instructions.

[0014] According to a fourth aspect of an embodiment of the present application, a computer-readable storage medium is provided, which stores computer-executable instructions, and when the instructions are executed by a processor, the steps of the compound element analysis method are implemented.

[0015] According to a fifth aspect of an embodiment of the present application, a chip is provided, which stores a computer program, and when the computer program is executed by the chip, the steps of the compound element analysis method are implemented.

[0016] The compound element analysis method provided by the present application is to separate the target mixture by gas chromatograph to obtain the substance to be detected, excite the substance to be detected by a spectral detector, and collect an excitation spectrum; call the spectral energy level model, and determine the element type of the substance to be detected based on the wavelength of the excitation spectrum; call the excited state atom concentration model, and determine the excited state atom concentration based on the light intensity of the excitation spectrum, and determine the ground state atom concentration based on the excited state atom concentration; determine the element concentration based on the excited state atom concentration and the ground state atom concentration, and determine the compound structure of the substance to be detected based on the element type and the element concentration. By realizing the elemental analysis of the compound, the elements contained in the compound can be obtained, which lays the foundation for further accurate characterization of the compound. BRIEF DESCRIPTION OF THE DRAWINGS

[0017] In order to more clearly illustrate the technical solutions in the embodiments of the present application, the following briefly introduces the drawings required for use in the description of the embodiments. Obviously, the drawings described below are only some embodiments of the present application. For ordinary technicians in this field, other drawings can be obtained based on these drawings without creative work.

[0018] Figure 1 This is a flow chart of a compound element analysis method provided in one embodiment of the present application; Figure 2 This is a schematic diagram of a detection instrument for a compound element analysis method provided in one embodiment of the present application; Figure 3 This is a schematic diagram of an electron transition of a compound element analysis method provided in one embodiment of the present application; Figure 4 This is a schematic structural diagram of a compound element analysis device provided in one embodiment of the present application; Figure 5 This is a structural block diagram of a computing device provided in one embodiment of the present application. DETAILED DESCRIPTION

[0019] The following description sets forth many specific details to facilitate a thorough understanding of the present application. However, the present application can be implemented in many other ways than those described herein, and those skilled in the art can make similar generalizations without violating the scope of the present application. Therefore, the present application is not limited to the specific implementations disclosed below.

[0020] The terms used in one or more embodiments of the present application are for the purpose of describing specific embodiments only and are not intended to limit one or more embodiments of the present application. The singular forms "a", "the" and "the" used in one or more embodiments of the present application and the appended claims are also intended to include plural forms, unless the context clearly indicates otherwise. It should also be understood that the term "and / or" used in one or more embodiments of the present application refers to and includes any or all possible combinations of one or more associated listed items.

[0021] It should be understood that although the terms "first," "second," and the like may be used to describe various information in one or more embodiments of the present application, such information should not be limited to these terms. These terms are merely used to distinguish information of the same type from one another. For example, "first" may also be referred to as "second," and similarly, "second" may also be referred to as "first," without departing from the scope of one or more embodiments of the present application.

[0022] This application provides a compound element analysis method, a compound element analysis device, a computing device, and a computer-readable storage medium, which are described in detail in the following embodiments.

[0023] Figure 1 A flow chart of a compound element analysis method provided in accordance with an embodiment of the present application is shown, which specifically includes the following steps: Step S102: separating the target mixture by gas chromatography to obtain a substance to be detected, exciting the substance to be detected by a spectrum detector, and collecting an excitation spectrum; Step S104: calling a spectral energy level model to determine the element type of the substance to be detected based on the wavelength of the excitation spectrum; Step S106: calling an excited-state atom concentration model, determining the excited-state atom concentration based on the light intensity of the excitation spectrum, and determining the ground-state atom concentration based on the excited-state atom concentration; Step S108: determining the element concentration according to the excited state atom concentration and the ground state atom concentration, and determining the compound structure of the substance to be detected based on the element type and the element concentration.

[0024] Among them, such as Figure 2 A schematic diagram of a detection instrument for a compound elemental analysis method is provided. First, a chromatographic column suitable for the substance to be detected is selected in a gas chromatograph to separate it from other compounds as much as possible. Characteristic emission lines of elements such as hydrogen, oxygen, nitrogen, and carbon are then selected in a spectral detector to monitor the compound. The elements contained in the compound are excited, emitting spectra with characteristic wavelengths. The signals are collected by a charge-coupled device (CCD) to form peak spectra for each element, known as excitation spectra. The compounds are separated by a gas chromatograph, and the elements in the compound are then analyzed using a micro-plasma discharge atomic emission spectrometer detector.

[0025] Furthermore, the construction process of the spectral energy level model in step S104 is specifically implemented as follows in this embodiment: According to the myopic calculation method of the central force field and the charge shielding effect, the effective charge number of the outermost electron is calculated; according to the ionization energy of the element and the effective charge number, the energy of each energy level of the outer electron of the atom is calculated; according to the energy of each energy level of the outer electron of the atom, the wavelength of the atomic spectrum is calculated, and a spectral energy level model is constructed based on the calculation results.

[0026] Among them, the radiation theory associated with the central force field is that there are two forms of energy release when excited atoms transition from high energy levels to low energy levels. One is to radiate energy in the form of photons, which is called radiative transition, and the other is to release energy in the form of thermal motion, which is called non-radiative transition or non-radiative transition.

[0027] Then the photon frequency or spectral line wavelength of the radiation is as follows: , in, is the excitation energy of the high energy level m; is the excitation energy of the low energy level n. If n is in the ground state, then =0; is Planck's constant; is the photon frequency; is the speed of light; is the spectral line wavelength.

[0028] The charge screening rule corresponding to the charge screening effect is an empirical rule used to estimate the screening constant and effective nuclear charge . Group the electrons in the following order: (1s),(2s,2p),(3s,3p),(3d),(4s,4p),(4d),(4f),… For a shielded electron, other electrons in the same group contribute 0.35 (except the 1s group, which contributes 0.30); each electron in the previous group contributes 0.85; inner electrons contribute 1.00; and outer electrons do not contribute.

[0029] The charge shielding calculation formula is as follows: , in, is the effective nuclear charge; is the nuclear charge number; is the shielding number of each electron charge, specifically The calculation formula is as follows: , , in, is the number of energy levels; then the calculation of the spectral energy level model can be achieved through the Rydberg constant, as shown in the following formula: , , Also because ,in, is the Rydberg constant, and ,in, is the electron rest mass; is the elementary charge; is Planck's constant; is the speed of light; For the vacuum dielectric constant, the effective charge number and the energy of each energy level of the atomic outer electrons can be determined, and the relationship between the excitation of each atomic outer electron and the generated spectral wavelength can be further determined. Different elements have their corresponding atomic outer electrons, so a spectral energy level model can be constructed to characterize the correspondence between spectral wavelength and element type.

[0030] In addition, it should be noted that the spectral energy level model can also be realized by ionization energy query. The specific formula is: , in, is the electron ionization energy, obtained by looking up the table; is the ionization energy of atomic orbital i.

[0031] Furthermore, in step S106, the excited state atom concentration model is constructed in the present embodiment in the following manner: A transition model is established based on Einstein's radiative transition theory, and a transition probability model is established in parallel with the Boltzmann distribution, blackbody radiation and Landberg formula; the oscillator strength of the electron transition is determined; and the excited state atom concentration model is constructed based on the oscillator strength and the transition probability model.

[0032] Among them, such as Figure 3 The electronic transition diagram of a compound element analysis method provided is shown in Einstein radiation theory. In an equilibrium system, the unit volume is at energy level E m and energy level E n The atomic numbers are N m and N n There are three transition processes between the two energy levels: 1. Spontaneous radiation energy level E m The number of atoms that spontaneously radiate per unit time is A. mn N m Coefficient A mn is the Einstein transition probability or the Einstein spontaneous radiation coefficient; 2. The atomic absorption energy at the stimulated absorption level E is hv=E m -E n photons, transition to the high energy level E (photoexcitation), the number of transition atoms per unit time is B mn N n , where n is the radiation energy density, B mn is the Einstein absorption coefficient or the Einstein stimulated absorption coefficient; 3. Stimulated radiation high energy level E m The excited atoms on the m -En , photons stimulate the stimulated emission (fluorescence), and the number of atoms that transition to E per unit time is B mn N m , where B mn is the Einstein stimulated emission coefficient.

[0033] In Einstein's transition theory, the radiative transition is accompanied by the decay of the number of excited state atoms. The number of atoms that spontaneously transition from the excited state m to the low-energy state n within the time dt is the decrease in the number of excited state atoms - dN m It is proportional to the number of atoms N in the excited state m and dt, and can be expressed as the following formula: , in, is the number of atoms in energy level m; is the probability of Einstein transition from excited state to ground state during spontaneous emission of atoms; is the number of atoms in energy level n; is the radiation lifetime of the excited state. Integrating the above formula, we can get: , Right now , it should be noted that, The Einstein transition probability, or simply the transition probability, is independent of the number of atoms in the m-state or the method used to excite them to the m-state. The lower corner mn represents the spontaneous emission transition from the m-state to the n-state.

[0034] In a thermal equilibrium system, the total energy of the system remains constant. Then, the number of atoms that transition from state m to state n per unit time is equal to the number of atoms that transition from state m to state n. Therefore, it can be concluded that: , Then the radiation energy density is determined as: , in, is the energy density; is the Einstein transition probability from the excited state to the ground state during the stimulated radiation process of the atom; is the probability of the Einstein transition from the excited state to the ground state during the spontaneous emission of the atom.

[0035] The Boltzmann distribution can be characterized as: , The Boltzmann energy level distribution equation is: , in, The system is at energy level probability; is the energy of the nth energy level; is the Boltzmann constant (1.38*10-23J / K); is the absolute temperature of the system (unit: Kelvin, K); Is the distribution function, used to normalize the probability, the specific formula is, Then we can further get: , The law of blackbody radiation at high temperature is as follows: , Then, it can be deduced that the relationship between these three coefficients, when in equilibrium or steady state, is: , Then when When: , in, is the photon frequency; It is the speed of light; is the wavelength of the spectral line; is the allocation function; is the Boltzmann constant (1.38*10-23J / K); T is the absolute temperature; then we can get: , in, is the Einstein transition probability from the excited state to the ground state during the stimulated radiation process of the atom; is the probability of Einstein transition from excited state to ground state during spontaneous emission of atoms; is the photon frequency; is the speed of light. This enables the construction of a transition probability model.

[0036] Regarding the determination of the oscillator strength, since the oscillator strength is a physical quantity proportional to the transition probability, it is represented by the symbol f. The relationship between the two is shown in the following formula: , , in, is the probability of an excited state electron transitioning to the ground state; is the electron rest mass; is the elementary charge; It is the speed of light; is the wavelength of the radiation from the ground state to the excited state; is the oscillator strength from the ground state to the excited state. Then the oscillator strength can be determined by experimental measurement, using Wavelength of light irradiates the element sample and measures its coefficient coefficient, which can be obtained: , , in, is the electron rest mass; is the elementary charge; It is the speed of light; is the oscillator strength from the ground state to the excited state; for Absorption coefficient of wavelength; is the outgoing light intensity; is the emission light intensity; for wavelength The frequency of light; It is the correction coefficient, the default value is 1, and it is adjusted by the engineer's experience.

[0037] In addition, the oscillator strength can also be obtained by looking up the emission spectrum lifetime and the Einstein coefficient , reverse deduction, specifically: , in, is the electron rest mass; is the elementary charge; It is the speed of light; is the wavelength of the radiation from the ground state to the excited state; is the spectral lifetime, obtained by looking up the table; is the oscillator strength from the ground state to the excited state.

[0038] In addition, the oscillator strength can also be solved by the perturbation theory of the basic model of quantum mechanics to solve the first-order perturbation term of the Schrödinger equation and calculate the transition dipole moment. The formula is: , in, is the photon transition frequency; is the wave function of the electron in the excited state m; is the wave function of the electron in the ground state n; is the dipole moment operator; is the oscillator strength from the ground state to the excited state; is the electron rest mass; is the elementary charge.

[0039] The intensity of atomic luminescence should be related to the number of atoms radiating per unit time. According to Einstein's theory, the probability of spontaneous radiation is A, so the probability of spontaneous radiation of each excited atom per unit time is A. Assuming that the number density of atoms in the excited state is N m , then the number of atoms radiating per unit volume and per unit time is N m *A. The energy of the photons emitted each time is hν, so the light intensity I should be related to this number multiplied by the photon energy. Specifically: , make, , then we can get: , At this time, the probability of Einstein transition between stimulated radiation and spontaneous radiation is: , in, is the simplified coefficient of the relationship between total photons and excited-state atomic concentration; is the total light intensity of a specific wavelength when the excited state transitions to the ground state; For stimulated emission of radiation by atoms: the probability of the Einstein transition from the excited state to the ground state; is the probability of Einstein transition from excited state to ground state during spontaneous emission of atoms; is the concentration of atoms in the excited state m; is Planck's constant; is the photon frequency; It is the speed of light; It is the correction coefficient, which is 1 by default and can be adjusted by engineers based on actual conditions.

[0040] Then the spontaneous radiation of the atom is: , in, is the probability of an excited state electron transitioning to the ground state; and is the total statistical weight of the ground state and excited state; is the electron rest mass; is the elementary charge; It is the speed of light; is the dielectric constant of vacuum; is the photon frequency; is the oscillator strength from the ground state to the excited state; Since the light intensity decays exponentially with the propagation distance in the CCD lens, we can get: , in, is the light intensity observed by the CCD lens, that is, the lens contained in the charge-coupled device CDD; is the total light intensity of a specific wavelength when the excited state transitions to the ground state; is the natural logarithm; It is the equivalent cross section of stimulated emission projection CCD, which is determined by the excitation device; is the distance from the CCD lens to the excitation device; is the light propagation attenuation coefficient, and .

[0041] The calculation method of equivalent projected area is: , in, is the equivalent projected area of ​​the CCD installed at a distance l from the radiation device; is the stimulated emission cross section in the DBD device; It is the equivalent lens of CCD etc. in the direction of light propagation; The distance between the CCD lens and the DBD radiation device; is the photon attenuation correction factor.

[0042] Therefore, through the above method, an excited-state atom concentration model is constructed to characterize the relationship between spectral light intensity and excited-state atom concentration.

[0043] Furthermore, in step S106, the process of determining the ground state atom concentration based on the excited state atom concentration is specifically implemented as follows in this embodiment: Based on Bohr local thermal equilibrium, an excited state and ground state atomic concentration model is constructed; based on the excited state and ground state atomic concentration model, the ground state atomic concentration is determined through the excited state atomic concentration.

[0044] In a thermal plasma, frequent energy exchange between particles ultimately leads to a state of similar energy, known as thermodynamic equilibrium. True thermodynamic equilibrium in a system requires the following conditions: first, Maxwell's distribution law must be satisfied, with the average kinetic energy of particles related to temperature being 1 / 2mv² = 3 / 2kT; second, the distribution of particles at various energy levels must satisfy the Boltzmann equation; third, the molecular dissociation process must obey the law of mass action; and fourth, the ionization process must obey the Saha ionization equation.

[0045] Only a closed system, at a temperature equal to that of the surrounding environment, can achieve complete thermodynamic equilibrium. The plasma in a spectral analysis light source is neither closed nor adiabatic. The plasma's volume is very small, and energy and matter are constantly transferred to and from the outside world, resulting in varying temperatures across the plasma. Overall, the conditions for complete thermodynamic equilibrium are not met. However, in localized regions, if the rate of energy transfer is very small compared to the rate at which energy is distributed among the various degrees of freedom, it can be considered that thermodynamic equilibrium has been established in each of these regions. Systems that achieve thermodynamic equilibrium in these localized regions are called localized thermodynamic equilibrium (LTE) plasmas.

[0046] The hot plasma analyzed by spectroscopy is considered to be in local thermodynamic equilibrium, so the distribution of particles at various energy levels conforms to the Boltzmann equation, namely: , in, represents the concentration of particles (atoms, ions or molecules) in the q excited state; is the concentration of the corresponding particle in the ground state (n = 0); is the statistical weight of the m-level excited state energy level; is the statistical weight of the excited state energy level (n=0); is the potential energy of the energy level; is the natural logarithm; is the Boltzmann constant (1.38*10-23J / K); is the absolute temperature of the system; The statistical weight is related to the internal quantum number of the atomic energy level, namely: , in, is the statistical weight of the m-level excited state energy level; is the total angular quantum number of electrons in energy level m. This allows the construction of an excited-state and ground-state atomic concentration model that characterizes the correlation between the excited-state atomic concentration and the ground-state atomic concentration. Furthermore, the ground-state atomic concentration can be determined from the excited-state atomic concentration.

[0047] Furthermore, in step S108, the process of determining the element concentration based on the excited state atom concentration and the ground state atom concentration is specifically implemented as follows in this embodiment: The DBD non-equilibrium excitation model is called to determine the total atomic quantity based on the excited state atomic concentration and the ground state atomic concentration; and the calibration model is called to determine the element concentration according to the total atomic quantity.

[0048] The above-mentioned process of calling the DBD non-equilibrium excitation model and determining the total amount of atoms based on the excited state atomic concentration and the ground state atomic concentration is specifically implemented as follows in this embodiment: The device parameters of the DBD device and the neutral background gas density are determined; the DBD non-equilibrium excitation model is called to determine the total amount of atoms based on the excited state atom concentration, the device parameters and the neutral background gas density.

[0049] Furthermore, the above process of calling the calibration model and determining the element concentration based on the total atomic mass is specifically implemented as follows in this embodiment: The calibration model is determined based on the detection device parameters of the excitation spectrum, and the total amount of atoms is used as an input of the calibration model to obtain the element concentration.

[0050] DBD occurs between two electrodes, at least one of which is covered by a dielectric layer. At room temperature and pressure, when the voltage applied across the electrodes reaches a certain level, free electrons are generated near the cathode. Driven by the electric field, they move toward the anode. During this movement, they undergo continuous elastic collisions with other gases, triggering an electron avalanche. Electrons travel through the discharge gap at high speeds and enter the anode, while positive ions remain behind the avalanche head, generating an intrinsic electric field. The superposition of the intrinsic electric field and the external electric field further accelerates the high-energy electrons, creating a breakdown channel that propagates toward the anode. When part of the high-speed space charge field reaches the anode, a stronger electric field wave is returned toward the cathode, causing the gas to break down and form a discharge channel. Electrons and ions then travel through the discharge gap and accumulate on the dielectric, forming an electric field in the opposite direction of the external electric field, weakening the external field until the discharge extinguishes. During dielectric barrier discharge, the dielectric acts as an energy storage device, maintaining a stable discharge state.

[0051] In the non-equilibrium state (DBD discharge), the excited state concentration is dominated by electron collisions, as shown in the following formula: , If the order , simplified to: , in, is the simplified coefficient of DBD collision relationship; represents the concentration of particles (atoms, ions or molecules) in the q excited state; is the electron impact excitation rate coefficient; is the electron density; is the collision quenching rate coefficient; is the neutral gas density; is the total atomic concentration.

[0052] Under uniform discharge conditions, the electron collision excitation rate coefficient The expression is: , in, is the proportional constant related to gas type and pressure; is the electron rest mass; is the elementary charge; is the collision frequency between electrons and gas molecules; is the energy threshold of the excitation process; is the electric field strength, V is the average voltage, d is the discharge gap, and ; is the electron mean free path.

[0053] Since the electron density is determined by the balance between the ionization rate and the loss process, it is defined as: , in, is the ionization frequency, which is related to the electric field strength; is the loss frequency, where losses include diffusion, recombination, adhesion, etc.; is the differential symbol; is the time differential.

[0054] Then, the relationship between electron density and voltage capacitance is: , in, is the proportional constant related to gas type and pressure; is the energy threshold of the excitation process; is the average voltage; is the natural logarithm; is the electric field strength, V is the average voltage, d is the discharge gap, and ; is the gas capacitance; is the electron mean free path.

[0055] The expression of gas capacitance is: , in, is the gas electrode gap; is the dielectric constant of vacuum; is the electrode area. Based on this, a DBD non-equilibrium excitation model is constructed, and the total amount of atoms is determined according to the DBD non-equilibrium excitation model.

[0056] And for the atomic concentration, we have: , , , The relationship between concentration and CCD light intensity is obtained by combining the two equations: , Taking the logarithm of both sides gives: , Further simplification yields: , in, is the simplified coefficient of DBD collision relationship; is the simplified coefficient of the relationship between total photons and excited-state atomic concentration; is the light propagation attenuation coefficient; and ; is the total atomic concentration; The distance between the CCD lens and the DBD radiation device; is the equivalent projected area of ​​the CCD installed at a distance l from the radiation device.

[0057] The calibration model is expressed as: , in, The total atomic concentration measured for the device; is the concentration of the measured element after calibration; is the calibration slope; is the calibrated intercept.

[0058] For the coefficients in the calibration model, in actual application scenarios, at standard atmospheric pressure and 25°C, the test gas with a purity of 6N (99.9999%) and the background gas (Ar) with a purity of 6N (99.9999%) are configured into mixed gases of different concentrations and measured by different inlet devices.

[0059] The concentration of the prepared standard substance is: , The measured values ​​for are: , Then, according to the error theory, the calibration model can be obtained: , in, is the configured standard gas concentration; The standard gas concentration configured for the device to measure; Calibrate the slope of the instrument; The intercept under the slope is calibrated for the instrument; is the error, which obeys the normal distribution with a value of 0.

[0060] Then the Gaussian distribution of the error function is: , in, is the error function; is the standard deviation; is the natural logarithm.

[0061] Since the error obeys Gaussian distribution, we can get: , Establish the likelihood function: , Find the natural logarithm function: , The deformation is: , Further we get: , When the expected likelihood function is infinite, let the function J(k) be as follows: , And J(k) is the smallest, find the minimum value of J(k), then we need to take the derivative, and the derivative value is 0, and since J(k) is a multivariate function about k and b, we need to take the partial derivatives of k and b respectively.

[0062] Find the partial derivative with respect to k: , The average of: , , Let the derivative be 0 and transform it to: , Simplifying, we get: , Find the partial derivative with respect to b: , Let the derivative be 0 and transform it to: .

[0063] The above method is used to determine the element concentration in the substance to be detected, and then the compound structure of the substance to be detected is determined by the element concentration and element type. Specifically, by comparing the element concentrations corresponding to each element in the element type, the ratio between the element concentrations corresponding to each element is determined, and then the ratio of the compounds composed of various elements in the substance to be detected is determined. If the element type contains carbon and oxygen, and the element concentration ratio of carbon and oxygen is 2:3, then the compounds containing carbon and oxygen are CO and CO. 2， Moreover, the ratio of CO to CO2 is 1:1.

[0064] Corresponding to the above method embodiment, the present application also provides an embodiment of a compound element analysis device, Figure 4 FIG. 1 shows a schematic diagram of the structure of a compound element analysis device provided in one embodiment of the present application. Figure 4 As shown, the device includes: The separation module 402 is configured to separate the target mixture by a gas chromatograph to obtain a substance to be detected, excite the substance to be detected by a spectral detector, and collect an excitation spectrum; The first analysis module 404 is configured to call a spectral energy level model to determine the element type of the substance to be detected based on the wavelength of the excitation spectrum; The second analysis module 406 is configured to call an excited state atom concentration model, determine the excited state atom concentration based on the light intensity of the excitation spectrum, and determine the ground state atom concentration based on the excited state atom concentration; The third analysis module 408 is configured to determine the element concentration according to the excited state atom concentration and the ground state atom concentration, and determine the compound structure of the substance to be detected based on the element type and the element concentration.

[0065] In an optional embodiment, the compound element analysis device further includes: The spectral energy level model construction module is configured to calculate the effective charge number of the outermost electrons based on the myopic calculation method of the central force field and the charge shielding effect; calculate the energy of each energy level of the outer electrons of the atom based on the ionization energy of the element and the said effective charge number; calculate the wavelength of the atomic spectrum based on the energy of each energy level of the outer electrons of the atom, and construct a spectral energy level model based on the calculation results.

[0066] In an optional embodiment, the compound element analysis device further includes: The excited-state atom concentration model construction module is configured to establish a transition model based on Einstein's radiation transition theory, and to establish a transition probability model in parallel with the Boltzmann distribution, blackbody radiation, and the Landberg formula; determine the oscillator strength of the electron transition; and construct the excited-state atom concentration model based on the oscillator strength and the transition probability model.

[0067] In an optional embodiment, the second analysis module 406 is further configured to: Based on Bohr local thermal equilibrium, an excited state and ground state atomic concentration model is constructed; based on the excited state and ground state atomic concentration model, the ground state atomic concentration is determined through the excited state atomic concentration.

[0068] In an optional embodiment, the third analysis module 408 is further configured to: The DBD non-equilibrium excitation model is called to determine the total atomic quantity based on the excited state atomic concentration and the ground state atomic concentration; and the calibration model is called to determine the element concentration according to the total atomic quantity.

[0069] In an optional embodiment, the third analysis module 408 is further configured to: The device parameters of the DBD device and the neutral background gas density are determined; the DBD non-equilibrium excitation model is called to determine the total amount of atoms based on the excited state atom concentration, the device parameters and the neutral background gas density.

[0070] In an optional embodiment, the third analysis module 408 is further configured to: The calibration model is determined based on the detection device parameters of the excitation spectrum, and the total amount of atoms is used as an input of the calibration model to obtain the element concentration.

[0071] The compound element analysis device provided by the present application separates the target mixture by a gas chromatograph to obtain the substance to be detected, excites the substance to be detected by a spectral detector, and collects an excitation spectrum; calls a spectral energy level model, and determines the element type of the substance to be detected based on the wavelength of the excitation spectrum; calls an excited state atom concentration model, determines the excited state atom concentration based on the light intensity of the excitation spectrum, and determines the ground state atom concentration based on the excited state atom concentration; determines the element concentration based on the excited state atom concentration and the ground state atom concentration, and determines the compound structure of the substance to be detected based on the element type and the element concentration. By realizing the elemental analysis of the compound, the elements contained in the compound can be obtained, which lays the foundation for further accurate characterization of the compound.

[0072] The above is a schematic scheme of a compound element analysis device of this embodiment. It should be noted that the technical solution of the compound element analysis device and the technical solution of the compound element analysis method mentioned above belong to the same concept. For details not described in detail in the technical solution of the compound element analysis device, please refer to the description of the technical solution of the compound element analysis method mentioned above. In addition, the various components in the device embodiment should be understood as functional modules that must be established to implement each step of the program flow or each step of the method. Each functional module is not an actual functional division or separation definition. The device claim defined by such a group of functional modules should be understood as a functional module architecture that mainly implements the solution through the computer program recorded in the specification, and should not be understood as a physical device that mainly implements the solution through hardware.

[0073] Figure 5 The block diagram shows a structure of a computing device 500 according to an embodiment of the present application. The components of the computing device 500 include, but are not limited to, a memory 510 and a processor 520. The processor 520 is connected to the memory 510 via a bus 530, and a database 550 is used to store data.

[0074] The computing device 500 also includes an access device 540 that enables the computing device 500 to communicate via one or more networks 560. Examples of such networks include a public switched telephone network (PSTN), a local area network (LAN), a wide area network (WAN), a personal area network (PAN), or a combination of communication networks such as the Internet. The access device 540 may include one or more of any type of network interface (e.g., a network interface card (NIC)), whether wired or wireless, such as an IEEE 802.11 wireless local area network (WLAN) wireless interface, a Worldwide Interoperability for Microwave Access (Wi-MAX) interface, an Ethernet interface, a universal serial bus (USB) interface, a cellular network interface, a Bluetooth interface, a near field communication (NFC) interface, and the like.

[0075] In one embodiment of the present application, the above components of the computing device 500 and Figure 5 Other components not shown in the figure may also be connected to each other, for example, via a bus. Figure 5 The computing device structure block diagram shown is for illustrative purposes only and is not intended to limit the scope of the present application. Those skilled in the art may add or replace other components as needed.

[0076] Computing device 500 can be any type of stationary or mobile computing device, including a mobile computer or mobile computing device (e.g., a tablet computer, personal digital assistant, laptop computer, notebook computer, netbook computer, etc.), a mobile phone (e.g., a smartphone), a wearable computing device (e.g., a smartwatch, smart glasses, etc.), or other types of mobile devices, or a stationary computing device such as a desktop computer or PC. Computing device 500 can also be a mobile or stationary server.

[0077] The processor 520 is configured to execute computer executable instructions for each step of the compound element analysis method.

[0078] The above is a schematic diagram of a computing device according to this embodiment. It should be noted that the technical solution of the computing device and the technical solution of the aforementioned compound elemental analysis method are based on the same concept. For details not described in detail in the technical solution of the computing device, please refer to the description of the technical solution of the aforementioned compound elemental analysis method.

[0079] An embodiment of the present application further provides a computer-readable storage medium storing computer instructions, which, when executed by a processor, are used to implement each step of the compound element analysis method.

[0080] The above is a schematic diagram of a computer-readable storage medium according to this embodiment. It should be noted that the technical solution of this storage medium is based on the same concept as the technical solution of the aforementioned method for elemental analysis of compounds. For details not described in detail in the technical solution of the storage medium, please refer to the description of the technical solution of the aforementioned method for elemental analysis of compounds.

[0081] An embodiment of the present application further provides a chip storing a computer program, which implements the steps of the compound element analysis method when executed by the chip.

[0082] The foregoing description describes specific embodiments of the present application. Other embodiments are within the scope of the appended claims. In some cases, the actions or steps recited in the claims can be performed in an order different from that described in the embodiments and still achieve the desired results. Furthermore, the processes depicted in the accompanying drawings do not necessarily require the specific order shown or the sequential order to achieve the desired results. In certain embodiments, multitasking and parallel processing are also possible or may be advantageous.

[0083] The computer instructions include computer program code, which may be in source code form, object code form, executable file, or some intermediate form. The computer-readable medium may include any entity or device capable of carrying the computer program code, recording medium, USB flash drive, mobile hard drive, magnetic disk, optical disk, computer memory, read-only memory (ROM), random access memory (RAM), electric carrier signal, telecommunication signal, and software distribution medium. It should be noted that the content of the computer-readable medium may be appropriately increased or decreased based on the requirements of legislation and patent practice within a jurisdiction. For example, in some jurisdictions, based on legislation and patent practice, computer-readable media does not include electric carrier signals and telecommunication signals.

[0084] It should be noted that for the aforementioned method embodiments, for ease of description, they are all expressed as a series of action combinations, but those skilled in the art should be aware that this application is not limited by the order of the actions described, because according to this application, certain steps can be performed in other orders or simultaneously. Secondly, those skilled in the art should also be aware that the embodiments described in this specification are all preferred embodiments, and the actions and modules involved are not necessarily required by this application.

[0085] In the above embodiments, the description of each embodiment has its own focus. For parts that are not described in detail in a certain embodiment, reference can be made to the relevant descriptions of other embodiments.

[0086] The preferred embodiments of the present application disclosed above are intended only to help illustrate the present application. The optional embodiments do not describe all details in detail, nor do they limit the invention to the specific embodiments described. Obviously, many modifications and variations can be made based on the content of this application. This application selects and describes these embodiments in detail in order to better explain the principles and practical applications of this application, so that those skilled in the art can better understand and utilize this application. This application is limited only by the claims and their full scope and equivalents.

Claims

1. A method for elemental analysis of compounds, characterized in that: include: Separating the target mixture by gas chromatography to obtain a substance to be detected, exciting the substance to be detected by a spectral detector, and collecting an excitation spectrum; Invoking a spectral energy level model to determine the element type of the substance to be detected based on the wavelength of the excitation spectrum; Invoking an excited-state atom concentration model to determine an excited-state atom concentration based on the light intensity of the excitation spectrum, and determining a ground-state atom concentration based on the excited-state atom concentration; The element concentration is determined according to the excited state atom concentration and the ground state atom concentration, and the compound structure of the substance to be detected is determined based on the element type and the element concentration.

2. The method according to claim 1, characterized in that The process of constructing the spectral energy level model includes: Calculate the effective charge of the outermost electron using the myopic calculation method of the central force field and charge screening effect; Calculate the energy of each energy level of the outer electrons of the atom based on the ionization energy of the element and the effective charge number; According to the energy of each energy level of the outer electrons of the atom, the wavelength of the spectrum generated by the atom is calculated, and a spectrum energy level model is constructed according to the calculation results.

3. The method according to claim 1, characterized in that The process of constructing the excited state atomic concentration model includes: A transition model is established based on Einstein's radiation transition theory, and a transition probability model is established by combining the Boltzmann distribution, blackbody radiation and Landberg formula. Determine the oscillator strength of electronic transitions; The excited-state atom concentration model is constructed according to the oscillator strength and the transition probability model.

4. The method according to claim 1, wherein Determining the ground state atomic concentration according to the excited state atomic concentration includes: Based on Bohr local thermal equilibrium, a model of excited state and ground state atomic concentrations is constructed; Based on the excited state and ground state atomic concentration model, the ground state atomic concentration is determined by the excited state atomic concentration.

5. The method according to claim 1, characterized in that The determining of the element concentration according to the excited state atom concentration and the ground state atom concentration includes: Invoking a DBD non-equilibrium excitation model to determine the total amount of atoms based on the excited state atom concentration and the ground state atom concentration; A calibration model is called to determine the element concentration based on the total amount of atoms.

6. The method according to claim 5, characterized in that The calling of the DBD non-equilibrium excitation model and determining the total amount of atoms based on the excited state atom concentration and the ground state atom concentration includes: Determine the equipment parameters of the DBD device and the neutral background gas density; The DBD non-equilibrium excitation model is called to determine the total amount of atoms based on the excited state atom concentration, the device parameters, and the neutral background gas density.

7. The method according to claim 5, characterized in that The calling of the calibration model to determine the element concentration according to the total atomic mass includes: The calibration model is determined based on the detection device parameters of the excitation spectrum, and the total amount of atoms is used as an input of the calibration model to obtain the element concentration.

8. A compound element analysis device, characterized in that: include: a separation module configured to separate the target mixture by a gas chromatograph to obtain a substance to be detected, excite the substance to be detected by a spectral detector, and collect an excitation spectrum; A first analysis module is configured to call a spectral energy level model to determine the element type of the substance to be detected based on the wavelength of the excitation spectrum; a second analysis module configured to call an excited-state atom concentration model, determine an excited-state atom concentration based on the light intensity of the excitation spectrum, and determine a ground-state atom concentration based on the excited-state atom concentration; The third analysis module is configured to determine the element concentration according to the excited state atom concentration and the ground state atom concentration, and determine the compound structure of the substance to be detected based on the element type and the element concentration.

9. A computing device, characterized in that include: memory and processor; The memory is used to store computer-executable instructions, and the processor is used to execute the computer-executable instructions to implement the steps of the compound element analysis method according to any one of claims 1 to 7.

10. A computer-readable storage medium storing computer instructions, characterized in that: When the instruction is executed by the processor, the steps of the compound element analysis method according to any one of claims 1 to 7 are implemented.

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