CN117630264B - Analysis method and device for chromatography and mass spectrometry, storage medium and electronic equipment - Google Patents

Analysis method and device for chromatography and mass spectrometry, storage medium and electronic equipment Download PDF

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CN117630264B
CN117630264B CN202410108707.8A CN202410108707A CN117630264B CN 117630264 B CN117630264 B CN 117630264B CN 202410108707 A CN202410108707 A CN 202410108707A CN 117630264 B CN117630264 B CN 117630264B
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air quality
temperature
mass spectrum
sampling point
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CN117630264A (en
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代波华
陈楠
吕鹏
王军
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Wuhan Yite Environmental Protection Technology Co ltd
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Wuhan Yite Environmental Protection Technology Co ltd
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Abstract

The invention belongs to the technical field of atmospheric environment monitoring, and particularly relates to an analysis method, a device, a storage medium and electronic equipment for combining chromatography and mass spectrometry.

Description

Analysis method and device for chromatography and mass spectrometry, storage medium and electronic equipment
Technical Field
The invention belongs to the technical field of atmospheric environment monitoring, and particularly relates to an analysis method and device for chromatography and mass spectrometry, a storage medium and electronic equipment.
Background
With the accelerated development of urban, the pollutants released by industrial, traffic and residential activities in cities are greatly increased, so that the air quality is increasingly high, and in order to accurately know the air state of the atmosphere, evaluate the air quality and timely warn people about health risks, air quality monitoring is necessary.
As the complexity of the variety and source of pollutants in the atmosphere increases due to the increase of industrial development and traffic flow, the qualitative and quantitative requirements for air quality monitoring are increased, and in order to meet the requirements for air quality monitoring, the monitoring is generally performed by adopting a mode of combining chromatography and mass spectrometry at the present stage, but the monitoring process in the prior art has the following defects: 1. the primary operation of air quality monitoring by utilizing a chromatography-mass spectrometry mode is to arrange sampling points in a target area, and in the prior art, the sampling points are selected to be arranged at a higher height for pursuing the full coverage of the sampling points to the target area, so that the distribution influence of meteorological conditions on pollutants is ignored, the sampling points are arranged unreasonably, the sampling results of some sampling points are easy to cause and cannot accurately reflect the actual pollution condition, and further, larger errors are introduced to the overall analysis result of the air quality, the accurate analysis of the air quality is not facilitated, and meanwhile, the sampling cost and the operation difficulty are possibly increased when the air sampling at a higher position is maintained and operated.
2. When the air component is displayed by using a chromatographic and mass spectrometry combined mode, abnormal mass spectrum peaks appear in the air mass spectrum due to instrument problems, improper sample preparation or other technical problems, the abnormal mass spectrum peaks are not timely identified in the monitoring process in the prior art, the explanation of the monitoring result and the reliability of data are easily and negatively influenced, besides, the abnormal mass spectrum peaks are possibly from unknown pollution sources, and if the abnormal mass spectrum peaks are not concerned and processed, misjudgment of the real pollution sources or effective monitoring of the environmental pollution sources can be caused.
Disclosure of Invention
Therefore, an object of the embodiments of the present application is to provide an analysis method, an apparatus, a storage medium and an electronic device for chromatography and mass spectrometry, which effectively solve the problems mentioned in the background art.
The aim of the invention can be achieved by the following technical scheme: a first aspect of the invention provides a method of analysis for a combination of chromatography and mass spectrometry comprising the steps of: (1) And (3) carrying out sampling point layout in the target area, and carrying out air sampling after the selection.
(2) The air samples at each sampling point were pre-treated.
(3) And introducing the pretreated air sample into a gas chromatograph through a sample inlet to separate gas components, and adjusting the working temperature of the gas chromatograph in the introduction process.
(4) And allowing the separated gas components to pass through a chromatographic column and then enter a mass spectrometer to generate a mass spectrum of the air sample corresponding to each sampling point.
(5) And comparing the mass spectrum of the air sample corresponding to each sampling point with the standard spectrum in the mass spectrum database to obtain the gas component information and the abnormality detection information in the air sample corresponding to each sampling point.
(6) And analyzing the air quality condition of each sampling point by utilizing the gas component information in the air sample corresponding to each sampling point.
(7) And analyzing the air quality detection abnormal condition based on the abnormal detection information in the air sample corresponding to each sampling point.
(8) And determining the air pollution distribution characteristics of the target area based on the air quality condition of each sampling point.
(9) And transmitting the air quality condition, the air quality detection abnormal condition and the air pollution distribution characteristics of the target area of each sampling point to an environment monitoring center for centralized display.
According to one implementation manner of the first aspect of the present invention, the implementation process of the sample point layout in the target area is as follows: and positioning the position of the target area, thereby acquiring the current meteorological conditions of the target area from a meteorological center of the position of the target area, wherein the current meteorological conditions comprise temperature and wind speed.
Current weather of target areaThe current pollutant retention height corresponding to the target area is calculated by combining the conditions and the reference retention heights of pollutants in a reference warehouse at normal temperature and normal wind speed, and a specific calculation formula is as followsIn the formula->Expressed as the current contaminant retention height corresponding to the target area,/->、/>Respectively expressed as the current temperature, current wind speed, & lt, of the target area>、/>Respectively expressed as normal temperature, normal wind speed, ">Expressed as the retention height of the contaminants at normal temperature and normal wind speed +.>Represented as a preset temperature weight factor.
And equally dividing the current pollutant retention height corresponding to the target area to obtain each height layer, further uniformly selecting a plurality of points on the plane of each height layer to obtain each sampling point, and numbering each sampling point according to a preset sequence.
According to one possible way of implementing the first aspect of the invention, the adjustment of the operating temperature of the gas chromatograph during the introduction is performed in particular as follows: and extracting proper volatilization temperature intervals of each gas component in the air from the reference library, and performing intersection processing on the proper volatilization temperature intervals to obtain overlapped proper volatilization temperature intervals.
And counting the number of temperature values existing in the overlapping proper volatilization temperature intervals, if only one temperature value exists, adjusting the working temperature of the gas chromatograph according to the temperature value, and if not only one temperature value exists, carrying out temperature division on the overlapping proper volatilization temperature intervals, and arranging the divided temperature nodes in the order from low to high.
And adjusting the working temperature of the gas chromatograph according to the arrangement sequence of the temperature nodes to enable the working temperature to be in line with each temperature node, further observing whether volatile substances appear in the chromatogram after adjustment, and if no volatile substances appear in the chromatogram when a certain temperature node exists, extracting the next temperature node corresponding to the temperature node to adjust the working temperature until volatile substances appear in the chromatogram under the certain temperature node, and stopping adjusting the working temperature of the gas chromatograph.
According to one implementation manner of the first aspect of the present invention, the gas component information includes a gas component type and a concentration of each component gas, and the anomaly detection information includes a position and an intensity of an anomaly mass spectrum peak, wherein an acquisition process of the anomaly detection information is as follows: matching the mass spectrum of the air sample corresponding to each sampling point with the standard spectrum in the mass spectrum database according to the shape of the mass spectrum peak, marking a mass spectrum peak which is not successfully matched at the mass spectrum of the air sample corresponding to each sampling point, marking the mass spectrum peak as an abnormal mass spectrum peak, and further extracting the position and the intensity of the abnormal mass spectrum peak.
According to one implementation manner of the first aspect of the present invention, the air quality condition analysis process of each sampling point is as follows: comparing the gas component information in the air sample corresponding to each sampling point with the normal concentration of each gas component in the air in the reference library, and passing through an analysis formulaObtaining the air quality coefficient of each sampling point>In the formula->Number expressed as sampling point +.>,/>Denoted as +.>The sampling point corresponds to the air sample +.>Concentration of seed gas component, +.>Expressed as gas composition number, ">,/>Expressed as the number of gas components>Expressed as>Normal concentration of gas component, +.>Denoted as +.>The gas composition corresponds to the influencing factor of the air quality, < ->Expressed as a natural constant.
According to one implementation manner of the first aspect of the present invention, the analysis process of the air quality detection abnormal situation is as follows: and extracting the positions of the abnormal mass spectrum peaks from the abnormal detection information, so that the positions of the abnormal mass spectrum peaks in the air sample corresponding to the sampling points are subjected to coincidence comparison, and the number of the coincident abnormal mass spectrum peaks and the intensity of each Chang Zhipu peak in the coincident abnormal mass spectrum peaks are counted.
By the expressionCalculating abnormality index of air quality detection>In the followingNumber of abnormal mass spectrum peaks expressed as coincidence, +.>Expressed as the total number of anomalous mass spectral peaks in the air sample for each sample point,、/>expressed as highest intensity, lowest intensity, respectively, in the peak of the recombinant aberrant mass spectrum, +.>Expressed as the intensity summation of the distinct Chang Zhipu peaks in the anomalous mass spectrum peaks.
According to one possible implementation manner of the first aspect of the present invention, the air pollution distribution feature includes an air pollution level, and an important air pollution distribution height layer, where the air pollution distribution feature of the target area is determined as follows: comparing the air quality coefficients of all sampling points, selecting the maximum air quality coefficient and the minimum air quality coefficient from the air quality coefficients, and utilizing an expression
And obtaining the air quality differentiation degree of the target area.
Comparing the air quality differentiation degree of the target area with the set limiting differentiation degree, if the air quality differentiation degree of the target area is smaller than or equal to the limiting differentiation degree, carrying out average value calculation on the air quality coefficient of each sampling point, further taking the calculation result as a basic air quality coefficient, otherwise, selecting a median air quality coefficient from the air quality coefficients of each sampling point as the basic air quality coefficient.
And constructing a two-dimensional coordinate system by taking the serial numbers of the sampling points as the abscissa and the air quality coefficients as the ordinate, marking a plurality of points in the constructed two-dimensional coordinate system aiming at the air quality coefficients of the sampling points to form an air quality scatter diagram, and carrying out regression line drawing on the scatter diagram to obtain the slope of the regression line.
Calculating the air pollution degree of the target area by combining the basic air quality coefficient with the slope of the regression line corresponding to the air quality scatter diagram, wherein a specific calculation formula is as followsIn the formula->Expressed as a basic air mass coefficient>Represented as the slope of the regression line corresponding to the air quality scatter plot.
Classifying the sampling points belonging to the same height layer, carrying out average value calculation on the air quality coefficients of all the sampling points corresponding to each height layer to obtain the average air quality coefficient of each height layer, carrying out mutual comparison, and selecting the height layer with the smallest average air quality coefficient as the key air pollution distribution height layer.
A second aspect of the invention proposes an analysis device for chromatography-mass spectrometry comprising the following modules: and the air sampling module is used for selecting sampling points in the target area and performing air sampling after the sampling points are selected.
And the air sample pretreatment module is used for pretreating the air samples at all the sampling points.
The air sample chromatographic separation module is used for introducing the pretreated air sample into the gas chromatograph through the sample inlet to separate gas components, and adjusting the working temperature of the gas chromatograph in the introduction process.
The air sample mass spectrum generation module is used for enabling the separated gas components to enter the mass spectrometer after passing through the chromatographic column, and generating mass spectrum of the air sample corresponding to each sampling point.
And the gas component identification module is used for comparing the mass spectrum of the air sample corresponding to each sampling point with the standard spectrum in the mass spectrum database to obtain gas component information and abnormality detection information in the air sample corresponding to each sampling point.
And the air quality analysis module is used for analyzing the air quality condition of each sampling point by utilizing the gas component information in the air sample corresponding to each sampling point.
The air quality detection abnormality analysis module is used for analyzing air quality detection abnormality based on abnormality detection information in the air samples corresponding to each sampling point.
The reference warehouse is used for storing the reference detention height of the pollutants at the normal temperature and the normal wind speed, storing the proper volatilization temperature interval of each gas component in the air and storing the normal concentration of each gas component in the air.
And the air pollution distribution characteristic determining module is used for determining the air pollution distribution characteristic of the target area based on the air quality condition of each sampling point.
And the analysis display terminal is used for displaying the air quality condition, the air quality detection abnormal condition and the air pollution distribution characteristics of the target area of each sampling point on the display terminal of the environment monitoring center.
A third aspect of the invention proposes a storage medium storing one or more programs executable by one or more processors to implement steps in a chromatography-mass spectrometry combined analysis method according to the invention.
A fourth aspect of the invention proposes an electronic device comprising a processor, a memory and a communication bus, the memory having stored thereon a computer readable program executable by the processor.
The communication bus enables connection communication between the processor and the memory.
The processor, when executing the computer readable program, implements steps in a chromatography-mass spectrometry combined analysis method according to the present invention.
Compared with the prior art, the invention has the following advantages: 1. according to the invention, the current meteorological conditions of the target area are obtained from the meteorological center, so that the current pollutant detention height corresponding to the current area is predicted, and further, the height layer division and sampling point selection are performed according to the current pollutant detention height, so that reasonable layout of air sampling points is realized, excessive pursuit of air sampling at a higher position is avoided, the sampling result can accurately reflect the actual pollution condition of the target area, accurate analysis of air quality is facilitated, and meanwhile, the sampling cost and the operation difficulty are reduced to a certain extent.
2. According to the invention, when the sampled air sample is introduced into the gas chromatograph and the mass spectrometer to obtain the mass spectrum, the mass spectrum is compared with the standard spectrum, so that the gas component information can be identified, and the abnormal mass spectrum peak is identified, so that the air mass monitoring abnormal condition is analyzed aiming at the abnormal mass spectrum peak, the attention to the abnormal mass spectrum peak is reflected, the negative influence on the reliability of the monitoring result caused by timely identifying the abnormal mass spectrum peak in the prior art is greatly reduced, meanwhile, the targeted treatment of monitoring staff according to the air mass monitoring abnormal condition is facilitated, the misjudgment on the real pollution source can be avoided, and the timely and effective monitoring of the environment pollution source is facilitated.
3. When the sampled air sample is introduced into the gas chromatograph to separate the gas components, the gas temperature is used as the adjusting range of the working temperature of the gas chromatograph by acquiring the proper volatilization temperature range of each gas component in the air, so that the working temperature of the gas chromatograph can be adjusted in a relatively small range, the working state of the gas chromatograph can be quickly optimized, the separation efficiency of the gas components can be improved, and the efficiency guarantee is provided for the subsequent air quality monitoring.
4. According to the invention, after the air quality condition is analyzed based on the gas component information of the air sample, the analysis of the air pollution distribution characteristics is increased, so that a monitoring person can quantitatively and intuitively know the air pollution state of a target area, the pollution source distribution position can be determined, a more targeted pollution treatment strategy can be formulated, the contribution of a pollution source to the air quality is reduced, and the method has higher practical value.
Drawings
The invention will be further described with reference to the accompanying drawings, in which embodiments do not constitute any limitation of the invention, and other drawings can be obtained by one of ordinary skill in the art without inventive effort from the following drawings.
FIG. 1 is a flow chart of the steps of the method of the present invention.
Fig. 2 is a schematic diagram of system module connection according to the present invention.
FIG. 3 is a plot of air quality scatter in the present invention.
Detailed Description
The following description of the embodiments of the present invention will be made clearly and completely with reference to the accompanying drawings, in which it is apparent that the embodiments described are only some embodiments of the present invention, but not all embodiments. All other embodiments, which can be made by those skilled in the art based on the embodiments of the invention without making any inventive effort, are intended to be within the scope of the invention.
Example 1
Referring to fig. 1, the invention provides an analytical method for chromatography and mass spectrometry, comprising the steps of: (1) And (3) carrying out sampling point layout in the target area, and carrying out air sampling after the selection.
The implementation process of the sample point layout in the target area applied to the above embodiment is as follows: and positioning the position of the target area, thereby acquiring the current meteorological conditions of the target area from a meteorological center of the position of the target area, wherein the current meteorological conditions comprise temperature and wind speed.
It is to be appreciated that temperature and wind speed are selected as meteorological conditions affecting the sample point layout, as they can have an impact on the diffusion of contaminants.
Calculating the current pollutant retention height corresponding to the target area by combining the current meteorological conditions of the target area with the reference retention heights of pollutants in a reference library at normal temperature and normal wind speed, wherein a specific calculation formula is as followsIn the formula->Expressed as the current contaminant retention height corresponding to the target area,/->、/>Respectively expressed as the current temperature, current wind speed, & lt, of the target area>、/>Respectively expressed as normal temperature and normal wind speed,expressed as the retention height of the contaminants at normal temperature and normal wind speed +.>Represented as a preset temperature weight factor.
In the example of the above scheme, the normal temperature is 20 c,0.7.
It will be appreciated that when the ground temperature is low, there will be a temperature reversal of the upper atmosphere temperature, which may cause contaminants to remain in the lower empty layers, difficult to diffuse and drain, and when the ground temperature is high, solar radiation heats the ground, causing air to rise, forming a troposphere. In this case, the contaminants may be vertically mixed so as to be distributed over a large space, and the retention height is relatively high. In addition, the high wind speed helps to increase vertical mixing of the atmosphere, making it easier for the air of the upper and lower layers to mix together. This helps to transport the contaminants upwards, creating a high hold-up.
It can be seen that the higher the current temperature of the target area is relative to the normal temperature, the greater the wind speed is relative to the normal wind speed, and the higher the current pollutant retention height corresponding to the target area is.
And equally dividing the current pollutant retention height corresponding to the target area to obtain each height layer, further uniformly selecting a plurality of points on the plane of each height layer to obtain each sampling point, and numbering each sampling point according to a preset sequence.
According to the invention, the current meteorological conditions of the target area are obtained from the meteorological center, so that the current pollutant detention height corresponding to the current area is predicted, and further, the height layer division and sampling point selection are performed according to the current pollutant detention height, so that reasonable layout of air sampling points is realized, excessive pursuit of air sampling at a higher position is avoided, the sampling result can accurately reflect the actual pollution condition of the target area, accurate analysis of air quality is facilitated, and meanwhile, the sampling cost and the operation difficulty are reduced to a certain extent.
(2) The air samples at each sampling point are subjected to pretreatment, wherein the pretreatment comprises the operations of purifying, condensing, removing particulate matters and the like.
It will be appreciated that the pre-treatment may help remove interfering substances, such as particulates, water vapor, etc., that may affect the air quality analysis, which helps ensure that the analysis results are more accurate. The pretreatment can adjust the property of the air sample to make the air sample more suitable for instrument analysis, which helps to improve the sensitivity and responsiveness of the instrument, thereby better detecting and quantifying pollutants. In addition, the proper pretreatment can prolong the preservation time of the sample, and ensure that reliable analysis results can be obtained within a period of time after the collection.
(3) Introducing the pretreated air sample into a gas chromatograph through a sample inlet to separate gas components, and adjusting the working temperature of the gas chromatograph in the introduction process, wherein the method comprises the following specific operations: and extracting proper volatilization temperature intervals of each gas component in the air from the reference library, and carrying out intersection treatment on the proper volatilization temperature intervals to obtain overlapped proper volatilization temperature intervals, wherein the temperature in the overlapped proper volatilization temperature intervals can meet proper volatilization requirements of the gas components to the maximum extent.
It should be added that most of the gas components in the air sample are known, such as oxygen, nitrogen, carbon dioxide, hydrogen and the like, and the intersection treatment is performed by acquiring the suitable volatilization temperature intervals of the known gas components, so that the overlapping suitable volatilization temperature intervals are obtained and are used as the adjustment range of the working temperature of the gas chromatograph.
And counting the number of temperature values existing in the overlapping proper volatilization temperature intervals, if only one temperature value exists, adjusting the working temperature of the gas chromatograph according to the temperature value, and if not only one temperature value exists, carrying out temperature division on the overlapping proper volatilization temperature intervals, and arranging the divided temperature nodes in the order from low to high.
As an example, the overlap suitable volatilization temperature interval isThe divided temperature nodes may be 15 ℃, 18 ℃, 21 ℃, 24 ℃, 27 ℃, 30 ℃.
And adjusting the working temperature of the gas chromatograph according to the arrangement sequence of the temperature nodes to enable the working temperature to be in line with each temperature node, further observing whether volatile substances appear in the chromatogram after adjustment, and if no volatile substances appear in the chromatogram when a certain temperature node appears, extracting the next temperature node corresponding to the temperature node to adjust the working temperature until volatile substances appear in the chromatogram under the certain temperature node, so that the temperature is moderate, and stopping adjusting the working temperature of the gas chromatograph at the moment.
When the sampled air sample is introduced into the gas chromatograph to separate the gas components, the gas temperature is used as the adjusting range of the working temperature of the gas chromatograph by acquiring the proper volatilization temperature range of each gas component in the air, so that the working temperature of the gas chromatograph can be adjusted in a relatively small range, the working state of the gas chromatograph can be quickly optimized, the separation efficiency of the gas components can be improved, and the efficiency guarantee is provided for the subsequent air quality monitoring.
(4) And allowing the separated gas components to pass through a chromatographic column and then enter a mass spectrometer to generate a mass spectrum of the air sample corresponding to each sampling point.
It is to be appreciated that mass spectra are isolated and detected by ionizing molecules in a sample according to their mass to charge ratio (m/z), there being several mass spectral peaks in the mass spectrum, different molecules having different mass to charge ratios, so that they appear as peaks at different positions on the mass spectrum. By analyzing the position of the mass spectrum peaks, the gas components present in the sample can be determined.
(5) Comparing the mass spectrum of the air sample corresponding to each sampling point with a standard spectrum in a mass spectrum database to obtain gas component information and abnormality detection information in the air sample corresponding to each sampling point, wherein the gas component information comprises gas component types and the concentration of each component gas, and the abnormality detection information comprises the position and the intensity of an abnormal mass spectrum peak.
The specific comparison mode in the scheme can be used for identifying mass spectrum peaks at the same positions to obtain gas component types by comparing the positions of the mass spectrum peaks, and the concentration of the gas component can be obtained according to the area and the height of the mass spectrum peaks.
(6) The air quality condition of each sampling point is analyzed by utilizing the gas component information in the air sample corresponding to each sampling point, and the specific analysis process is as follows: comparing the gas component information in the air sample corresponding to each sampling point with the normal concentration of each gas component in the air in the reference library, and passing through an analysis formulaObtaining the air quality coefficient of each sampling point>In the formula->Represented asNumber of sampling points>,/>Denoted as +.>The sampling point corresponds to the air sample +.>Concentration of seed gas component, +.>Expressed as gas composition number, ">,/>Expressed as the number of gas components>Expressed as>Normal concentration of gas component, +.>Denoted as +.>The gas composition corresponds to the influencing factor of the air quality, < ->Expressed as a natural constant, wherein the closer the concentration of the gas component is to the normal concentration, the greater the air quality coefficient, which represents the better the air quality.
(7) Based on the abnormality detection information in the air sample corresponding to each sampling point, the air quality detection abnormality is analyzed, and the specific analysis process is as follows: and extracting the positions of the abnormal mass spectrum peaks from the abnormal detection information, so that the positions of the abnormal mass spectrum peaks in the air sample corresponding to the sampling points are subjected to coincidence comparison, and the number of the coincident abnormal mass spectrum peaks and the intensity of each Chang Zhipu peak in the coincident abnormal mass spectrum peaks are counted.
By the expressionCalculating abnormality index of air quality detection>In the formula->Number of abnormal mass spectrum peaks expressed as coincidence, +.>Expressed as total number of abnormal mass spectrum peaks in air sample for each sampling point, +.>、/>Expressed as highest intensity, lowest intensity, respectively, in the peak of the recombinant aberrant mass spectrum, +.>Expressed as the intensity summation of the distinct Chang Zhipu peaks in the anomalous mass spectrum peaks.
It is to be added that the more the number of the overlapped abnormal mass spectrum peaks is, the higher the probability of representing the unknown gas component in the air sample is, and the greater the intensity distribution difference degree of the abnormal mass spectrum peaks is, the greater the distribution difference of the unknown component at different sampling points is indicated. The greater the air quality detection anomaly index, the more targeted the air sample needs to be monitored.
According to the invention, when the sampled air sample is introduced into the gas chromatograph and the mass spectrometer to obtain the mass spectrum, the mass spectrum is compared with the standard spectrum, so that the gas component information can be identified, and the abnormal mass spectrum peak is identified, so that the air mass monitoring abnormal condition is analyzed aiming at the abnormal mass spectrum peak, the attention to the abnormal mass spectrum peak is reflected, the negative influence on the reliability of the monitoring result caused by timely identifying the abnormal mass spectrum peak in the prior art is greatly reduced, meanwhile, the targeted treatment of monitoring staff according to the air mass monitoring abnormal condition is facilitated, the misjudgment on the real pollution source can be avoided, and the timely and effective monitoring of the environment pollution source is facilitated.
(8) Determining air pollution distribution characteristics of a target area based on air quality conditions of all sampling points, wherein the air pollution distribution characteristics comprise air pollution degree and key air pollution distribution height layers, and the air pollution distribution characteristics of the target area are determined by the following steps: comparing the air quality coefficients of all sampling points, selecting the maximum air quality coefficient and the minimum air quality coefficient from the air quality coefficients, and utilizing an expression
And obtaining the air quality differentiation degree of the target area.
Comparing the air quality differentiation degree of the target area with the set limiting differentiation degree, wherein the limiting differentiation degree can be set to 0.3, if the air quality differentiation degree of the target area is smaller than or equal to the limiting differentiation degree, the air quality coefficient of each sampling point is subjected to mean value calculation, the calculated result is further taken as a basic air quality coefficient, and otherwise, the median air quality coefficient is selected from the air quality coefficients of each sampling point to be taken as the basic air quality coefficient.
And constructing a two-dimensional coordinate system by taking the serial numbers of the sampling points as the abscissa and the air quality coefficients as the ordinate, marking a plurality of points in the constructed two-dimensional coordinate system aiming at the air quality coefficients of the sampling points to form an air quality scatter diagram, wherein the air quality scatter diagram is shown in fig. 3, and carrying out regression line drawing on the scatter diagram to obtain the slope of the regression line.
Calculating the air pollution degree of the target area by combining the basic air quality coefficient with the slope of the regression line corresponding to the air quality scatter diagram, wherein a specific calculation formula is as followsIn the formula->Expressed as a basic air mass coefficient>Expressed as the slope of the regression line corresponding to the air quality scatter plot, wherein the smaller the base air quality coefficient, the greater the air pollution level of the target area.
The slope of the regression line corresponding to the air quality scatter diagram reflects the air quality presentation trend of the target area, so that the air pollution degree analysis is performed by combining the basic air quality coefficient and the air quality presentation trend, the prospective of the analysis result can be improved, and a powerful guarantee is provided for the accuracy and the reliability of the analysis result.
Classifying the sampling points belonging to the same height layer, carrying out average value calculation on the air quality coefficients of all the sampling points corresponding to each height layer to obtain the average air quality coefficient of each height layer, carrying out mutual comparison, and selecting the height layer with the smallest average air quality coefficient as the key air pollution distribution height layer.
According to the invention, after the air quality condition is analyzed based on the gas component information of the air sample, the analysis of the air pollution distribution characteristics is increased, so that a monitoring person can quantitatively and intuitively know the air pollution state of a target area, the pollution source distribution position can be determined, a more targeted pollution treatment strategy can be formulated, the contribution of a pollution source to the air quality is reduced, and the method has higher practical value.
(9) And transmitting the air quality condition, the air quality detection abnormal condition and the air pollution distribution characteristics of the target area of each sampling point to an environment monitoring center for centralized display.
According to the method, when the air quality condition of each sampling point is displayed, the three-dimensional space display can be performed by positioning the position of the sampling point, so that the distribution state of the air pollution of the target area can be intuitively and visually displayed for monitoring staff, and the method provides an apparent and targeted treatment azimuth for the subsequent treatment of the air pollution and has good practical value.
Example 2
Referring to fig. 2, the invention provides an analysis device for combining chromatography and mass spectrometry, which comprises the following modules: and the air sampling module is connected with the reference library and is used for selecting sampling points in the target area and performing air sampling after the sampling points are selected.
And the air sample pretreatment module is connected with the air sampling module and is used for pretreating the air samples at all the sampling points.
The air sample chromatographic separation module is respectively connected with the air sample pretreatment module and the reference library, and is used for introducing the pretreated air sample into the gas chromatograph through the sample inlet to separate gas components and adjusting the working temperature of the gas chromatograph in the introduction process.
The air sample mass spectrum generation module is connected with the air sample chromatographic separation module and is used for enabling the separated gas components to enter the mass spectrometer after passing through the chromatographic column to generate mass spectrum of the air sample corresponding to each sampling point.
The gas component identification module is connected with the air sample mass spectrum generation module and is used for comparing the mass spectrum of the air sample corresponding to each sampling point with the standard spectrum in the mass spectrum database to obtain gas component information and abnormality detection information in the air sample corresponding to each sampling point.
The air quality analysis module is respectively connected with the gas component identification module and the reference library and is used for analyzing the air quality condition of each sampling point by utilizing the gas component information in the air sample corresponding to each sampling point.
The air quality detection abnormality analysis module is connected with the gas component identification module and is used for analyzing air quality detection abnormality based on abnormality detection information in the air sample corresponding to each sampling point.
The reference warehouse is used for storing the reference detention height of the pollutants at the normal temperature and the normal wind speed, storing the proper volatilization temperature interval of each gas component in the air and storing the normal concentration of each gas component in the air.
And the air pollution distribution characteristic determining module is connected with the air quality analysis module and is used for determining the air pollution distribution characteristic of the target area based on the air quality condition of each sampling point.
The analysis display terminal is respectively connected with the air quality analysis module, the air quality detection abnormality analysis module and the air pollution distribution characteristic determination module and is used for displaying the air quality condition, the air quality detection abnormality condition and the air pollution distribution characteristic of the target area of each sampling point on the display terminal of the environment monitoring center.
Example 3
The present invention proposes a storage medium storing one or more programs executable by one or more processors to implement steps in a chromatography-mass spectrometry combined analysis method according to the present invention.
Example 4
The invention proposes an electronic device comprising a processor, a memory and a communication bus, the memory having stored thereon a computer readable program executable by the processor.
The communication bus enables connection communication between the processor and the memory.
The processor, when executing the computer readable program, implements steps in a chromatography-mass spectrometry combined analysis method according to the present invention.
The foregoing is merely illustrative of the structures of this invention and various modifications, additions and substitutions for those skilled in the art of describing particular embodiments without departing from the structures of the invention or exceeding the scope of the invention as defined by the claims.

Claims (7)

1. A method of analysis by chromatography and mass spectrometry comprising the steps of:
(1) Sampling points are distributed in a target area, and air sampling is carried out after the sampling points are selected;
(2) Pretreating air samples of all sampling points;
(3) Introducing the pretreated air sample into a gas chromatograph through a sample inlet to separate gas components, and adjusting the working temperature of the gas chromatograph in the process of introducing;
(4) The separated gas components enter a mass spectrometer after passing through a chromatographic column, and a mass spectrum of an air sample corresponding to each sampling point is generated;
(5) Comparing the mass spectrum of the air sample corresponding to each sampling point with the standard spectrum in the mass spectrum database to obtain gas component information and abnormality detection information in the air sample corresponding to each sampling point;
(6) Analyzing the air quality condition of each sampling point by utilizing the gas component information in the air sample corresponding to each sampling point;
(7) Analyzing air quality detection abnormal conditions based on the abnormal detection information in the air samples corresponding to the sampling points;
(8) Determining air pollution distribution characteristics of a target area based on air quality conditions of all sampling points;
(9) Transmitting the air quality condition, the air quality detection abnormal condition and the air pollution distribution characteristics of the target area of each sampling point to an environment monitoring center for centralized display;
the gas component information comprises gas component types and concentrations of the component gases, and the anomaly detection information comprises positions and intensities of anomaly mass spectrum peaks, wherein the acquisition process of the anomaly detection information comprises the following steps:
matching the mass spectrum of the air sample corresponding to each sampling point with the standard spectrum in the mass spectrum database according to the shape of the mass spectrum peak, marking a mass spectrum peak which is not successfully matched with the mass spectrum of the air sample corresponding to each sampling point, marking the mass spectrum peak as an abnormal mass spectrum peak, and further extracting the position and the intensity of the abnormal mass spectrum peak;
the analysis process of the air quality detection abnormal condition is as follows:
extracting the positions of abnormal mass spectrum peaks from the abnormal detection information, so as to perform coincidence comparison on the positions of the abnormal mass spectrum peaks in the air sample corresponding to each sampling point, and counting the number of the coincident abnormal mass spectrum peaks and the intensity of different Chang Zhipu peaks in the coincident abnormal mass spectrum peaks;
by the expressionCalculating abnormality index of air quality detection>In the formula->Number of abnormal mass spectrum peaks expressed as coincidence, +.>Expressed as total number of abnormal mass spectrum peaks in air sample for each sampling point, +.>Expressed as highest intensity, lowest intensity, respectively, in the peak of the recombinant aberrant mass spectrum, +.>Expressed as the intensity summation of the distinct Chang Zhipu peaks in the anomalous mass spectrum peaks.
2. The method of combined chromatography and mass spectrometry of claim 1, wherein: the implementation process of the sampling point layout in the target area is as follows:
positioning the position of the target area, thereby acquiring the current meteorological conditions of the target area from a meteorological center of the position of the target area, wherein the current meteorological conditions comprise temperature and wind speed;
calculating the current pollutant retention height corresponding to the target area by combining the current meteorological conditions of the target area with the reference retention heights of pollutants in a reference library at normal temperature and normal wind speed, wherein a specific calculation formula is as followsIn the formula->Expressed as the current contaminant retention height corresponding to the target area,/->、/>Respectively expressed as the current temperature, current wind speed, & lt, of the target area>、/>Respectively expressed as normal temperature, normal wind speed, ">Expressed as the retention height of the contaminants at normal temperature and normal wind speed +.>Expressed as a preset temperature weight factor;
and equally dividing the current pollutant retention height corresponding to the target area to obtain each height layer, further uniformly selecting a plurality of points on the plane of each height layer to obtain each sampling point, and numbering each sampling point according to a preset sequence.
3. The method of combined chromatography and mass spectrometry of claim 1, wherein: the operation temperature of the gas chromatograph is adjusted in the introduction process, and the operation is specifically as follows:
extracting proper volatilization temperature intervals of each gas component in the air from a reference library, and performing intersection processing on the proper volatilization temperature intervals to obtain overlapped proper volatilization temperature intervals;
counting the number of temperature values existing in the overlapping proper volatilization temperature intervals, if only one temperature value exists, adjusting the working temperature of the gas chromatograph according to the temperature value, if not only one temperature value exists, carrying out temperature division on the overlapping proper volatilization temperature intervals, and arranging the divided temperature nodes in a sequence from low to high;
and adjusting the working temperature of the gas chromatograph according to the arrangement sequence of the temperature nodes to enable the working temperature to be in line with each temperature node, further observing whether volatile substances appear in the chromatogram after adjustment, and if no volatile substances appear in the chromatogram when a certain temperature node exists, extracting the next temperature node corresponding to the temperature node to adjust the working temperature until volatile substances appear in the chromatogram under the certain temperature node, and stopping adjusting the working temperature of the gas chromatograph.
4. The method of combined chromatography and mass spectrometry of claim 1, wherein: the air quality condition analysis process of each sampling point is as follows:
comparing the gas component information in the air sample corresponding to each sampling point with the normal concentration of each gas component in the air in the reference library, and passing through an analysis formulaObtaining the air quality coefficient of each sampling point>In the formula->Number expressed as sampling point +.>,/>Denoted as +.>The sampling point corresponds to the air sample +.>Concentration of seed gas component, +.>Expressed as gas composition number, ">,/>Expressed as the number of gas components>Expressed as>Normal concentration of gas component, +.>Denoted as +.>The gas composition corresponds to the influencing factor of the air quality, < ->Expressed as a natural constant.
5. The method of combined chromatography and mass spectrometry of claim 1, wherein: the air pollution distribution characteristics comprise air pollution degree and key air pollution distribution height layers, wherein the air pollution distribution characteristics of the target area are determined as follows:
comparing the air quality coefficients of all sampling points, selecting the maximum air quality coefficient and the minimum air quality coefficient from the air quality coefficients, and utilizing an expression
Obtaining the air quality differentiation degree of the target area;
comparing the air quality differentiation degree of the target area with the set limiting differentiation degree, if the air quality differentiation degree of the target area is smaller than or equal to the limiting differentiation degree, carrying out average value calculation on the air quality coefficient of each sampling point, further taking a calculation result as a basic air quality coefficient, otherwise, selecting a median air quality coefficient from the air quality coefficients of each sampling point as the basic air quality coefficient;
constructing a two-dimensional coordinate system by taking the serial numbers of the sampling points as the abscissa and the air quality coefficients as the ordinate, marking a plurality of points in the constructed two-dimensional coordinate system aiming at the air quality coefficients of the sampling points to form an air quality scatter diagram, and carrying out regression line drawing on the scatter diagram to obtain the slope of a regression line;
calculating the air pollution degree of the target area by combining the basic air quality coefficient with the slope of the regression line corresponding to the air quality scatter diagram, wherein a specific calculation formula is as followsIn the formula->Expressed as a basic air mass coefficient>The slope of the regression line corresponding to the plot of air quality scatter;
classifying the sampling points belonging to the same height layer, carrying out average value calculation on the air quality coefficients of all the sampling points corresponding to each height layer to obtain the average air quality coefficient of each height layer, carrying out mutual comparison, and selecting the height layer with the smallest average air quality coefficient as the key air pollution distribution height layer.
6. A storage medium, characterized by: the storage medium stores one or more programs executable by one or more processors to perform the steps in the chromatography-mass spectrometry combined analysis method of any of claims 1-5.
7. An electronic device comprising a processor, a memory and a communication bus, the memory having stored thereon a computer readable program executable by the processor;
the communication bus realizes the connection communication between the processor and the memory;
the processor, when executing the computer readable program, implements the steps of the chromatography and mass spectrometry combined analysis method of any one of claims 1-5.
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