A method and system for self-regulating and controlling gas pressure in a chamber of a mass spectrometer

Abstract

The present invention discloses a method and system for self-regulating and controlling the internal chamber pressure of a mass spectrometer, and relates to the technical field of mass spectrometers. Specifically, the present invention discloses associating a first test mass spectrum group, sample components, component ratios, and chamber pressure adjustment parameters to obtain a test data group. When the mass spectrometer is used for sample detection, characteristic factor identification is performed on a first real-time mass spectrum generated in real time to obtain a plurality of first real-time characteristic factors, and the first real-time characteristic factors are matched with different test data groups. If there is a test data group with a matching degree greater than or equal to a preset value, the internal chamber pressure of the mass spectrometer is adjusted based on the chamber pressure adjustment parameters in the test data group. The present invention realizes automatic determination of the chamber pressure adjustment parameters through the above technical scheme, which not only improves work efficiency, but also ensures the quality of the generated mass spectrum.

Description

Technical Field

[0001] The present invention relates to the technical field of mass spectrometers, and in particular to a method and system for self-regulating and controlling the gas pressure in an internal chamber of a mass spectrometer. Background Art

[0002] A mass spectrometer is an instrument used to analyze the chemical composition of a sample. It is widely used in scientific research, environmental monitoring, biomedicine, food safety and other fields. In a mass spectrometer, the sample is ionized in an ion source, and then the ions are separated and detected under the action of magnetic and electric fields to generate a mass spectrum. The accuracy and resolution of the mass spectrum directly affect the reliability of the analysis results.

[0003] The gas pressure in the chamber of a mass spectrometer is one of the important factors that affect the quality of a mass spectrum. Under different experimental conditions, such as changes in sample composition and proportion, the chamber pressure needs to be adjusted accordingly to ensure the quality of the mass spectrum. However, in traditional mass spectrometer operation, the adjustment of chamber pressure mainly depends on the operator's experience and intuition, and it often takes multiple attempts and adjustments to achieve the ideal pressure condition, which is time-consuming and inefficient. Summary of the invention

[0004] The purpose of the present invention is to provide a method and system for automatically adjusting the gas pressure control of the internal chamber of a mass spectrometer.

[0005] In order to achieve the above object, the present invention adopts the following technical solutions:

[0006] A method for self-regulating and controlling the gas pressure in a mass spectrometer chamber, comprising:

[0007] Constructing a gas pressure regulation test for a mass spectrometer, including determining the sample composition and the composition ratio of each test according to a preset sample composition test table, performing a chamber gas pressure regulation test of the mass spectrometer for the determined sample composition and the composition ratio, and recording a first initial mass spectrum and a first steady-state mass spectrum generated by each chamber gas pressure regulation test to obtain a first test mass spectrum group, and correlating the first test mass spectrum group, the sample composition, the composition ratio and the chamber gas pressure regulation parameter to obtain a test data group;

[0008] When a mass spectrometer is used for sample detection, characteristic factors are identified for the first real-time mass spectrum generated in real time to obtain a number of first real-time characteristic factors, and the first real-time characteristic factors are matched with different test data groups. If there is a test data group with a matching degree greater than or equal to a preset value, the chamber pressure inside the mass spectrometer is adjusted based on the chamber pressure adjustment parameter in the test data group.

[0009] In some embodiments disclosed in the present invention, a method for performing a chamber pressure adjustment test of a mass spectrometer based on determined sample components and component ratios includes:

[0010] Adjusting the air pressure of the chamber based on a preset initial air pressure adjustment parameter, analyzing a first initial mass spectrum generated after the air pressure adjustment, and determining a correction coefficient for the initial air pressure adjustment parameter based on the analysis result;

[0011] The air pressure of the chamber is adjusted based on the corrected initial air pressure adjustment parameters, and the above-mentioned air pressure adjustment steps of the chamber are repeated until a first steady-state mass spectrum is obtained, wherein the first steady-state mass spectrum is a mass spectrum whose accuracy performance meets the preset standards, and the air pressure adjustment parameters at this time are recorded.

[0012] In some embodiments disclosed in the present invention, a method for analyzing a first initial mass spectrum generated after the gas pressure is adjusted includes:

[0013] Determining test position parameters, test peak shape parameters, test peak width parameters, and test peak area parameters of different peaks in the first initial mass spectrum to obtain a first peak characteristic parameter group;

[0014] Based on the determined sample components and component ratios, an optimal mass spectrum is constructed, and optimal test position parameters, optimal peak shape parameters, optimal peak width parameters, and optimal peak area parameters of different peaks in the optimal mass spectrum are determined to obtain an optimal peak characteristic parameter group;

[0015] Comparing and analyzing the first peak characteristic parameter group and the optimal peak characteristic parameter group, obtaining a first peak characteristic difference parameter group, wherein the first peak characteristic difference parameter group includes a first position difference vector, a first peak shape difference vector, a first peak width difference vector, and a first peak area difference vector of different peaks;

[0016] Calculate the position vector ratio of the first position difference vector of the corresponding peak to the test position parameter, the peak shape vector ratio of the first peak shape difference vector to the test peak shape parameter, the peak width vector ratio of the first peak width difference vector to the test peak width parameter, and the peak area vector ratio of the first peak area difference vector to the test peak area parameter;

[0017] Based on the position vector ratio, peak shape vector ratio, peak width vector ratio and peak area vector ratio corresponding to each peak in the first initial mass spectrum, a correction coefficient for the initial gas pressure adjustment parameter is determined.

[0018] In some embodiments disclosed in the present invention, the method for determining the correction coefficient of the initial air pressure adjustment parameter includes:

[0019] Obtaining a mass spectrometer chamber gas pressure adjustment record, and determining a plurality of historical correction coefficient judgment data groups based on the mass spectrometer chamber gas pressure adjustment record, wherein the historical correction coefficient judgment data groups include position vector ratios, peak shape vector ratios, peak width vector ratios, peak area vector ratios, initial gas pressure adjustment parameters, and correction coefficients corresponding to different peaks;

[0020] According to the similarity between the initial gas pressure adjustment parameters, the historical correction coefficient judgment data group is first classified, according to the similarity between the peak characteristic parameters, the historical correction coefficient judgment data group of the first classification is second classified, and a first classification label is configured according to the first classification method, and a second classification label is configured according to the second classification method;

[0021] The first peak characteristic parameter group is adapted to the first classification label and the second classification label, a corresponding number of historical correction coefficient judgment data groups are determined, and the degree of conformity of each correction coefficient judgment data group with the first peak characteristic parameter is calculated respectively;

[0022] The expression for calculating the degree of conformity is:

[0023] ;

[0024] Among them, X is the degree of conformity, is the preset maximum matching degree, is the component comparison weight coefficient, is the number of peaks in the first initial mass spectrum, The number of peaks in the data set is determined for the history correction factor. The number of peaks corresponding to the first initial mass spectrum and the historical correction coefficients in the judgment data set, is the xth ratio weight coefficient corresponding to the position vector ratio, peak shape vector ratio, peak width vector ratio, and peak area vector ratio, is the xth vector ratio corresponding to the position vector ratio, peak shape vector ratio, peak width vector ratio, and peak area vector ratio, Adjust the constant to match the difference.

[0025] In some embodiments disclosed in the present invention, the method of performing the first classification and the second classification on the historical correction coefficient judgment data group includes:

[0026] An initial air pressure adjustment parameter table is preset, and the initial air pressure adjustment parameter table includes a plurality of initial air pressure adjustment parameter intervals. According to the initial air pressure adjustment parameter interval to which the initial air pressure adjustment parameter in the historical correction coefficient judgment data group belongs, the historical correction coefficient judgment data group is classified, and the corresponding initial air pressure adjustment parameter interval is identified as a first classification label;

[0027] A cluster analysis is performed on several historical correction coefficient judgment data groups in each category group after the first classification. The cluster analysis method includes setting different cluster attention weights for the position vector ratio, peak shape vector ratio, peak width vector ratio, and peak area vector ratio, and performing hierarchical clustering in sequence based on the cluster attention weights, and recording the cluster center of each hierarchical cluster to which the historical correction coefficient judgment data group belongs during each hierarchical clustering, and identifying each cluster center as a second classification label.

[0028] In some embodiments disclosed in the present invention, a method for identifying characteristic factors of a first real-time mass spectrum generated in real time includes:

[0029] Determine the real-time peak quantity, real-time peak apex coordinates and real-time horizontal axis mapping width of the peak vertical axis median of the peak in the first real-time mass spectrum, and set a real-time peak quantity reference interval for the real-time peak quantity, set a real-time peak apex coordinate reference interval for the real-time peak apex coordinates, and set a real-time horizontal axis mapping width reference interval for the real-time horizontal axis mapping width;

[0030] Analyze several test data groups, determine the number of test peaks, test peak apex coordinates, and test horizontal axis mapping widths of peak vertical axis medians in a first initial mass spectrum or a first steady-state mass spectrum in each test data group, and screen out the first initial mass spectrum or the first steady-state mass spectrum whose number of test peaks is within a real-time peak data reference interval, whose test peak apex coordinates are within a real-time peak apex coordinate reference interval, and whose test horizontal axis mapping widths are within a real-time horizontal axis mapping width reference interval;

[0031] The screened first initial mass spectrum or the first steady-state mass spectrum is compared with the first real-time mass spectrum to obtain a matching degree.

[0032] In some embodiments disclosed in the present invention, the method for calculating the degree of matching includes:

[0033] Calculate the peak number difference between the test peak number and the real-time peak number, and calculate the peak number difference reference ratio of the peak number difference to the test peak number, calculate the peak-to-peak distance between the test peak vertex coordinates and the real-time peak vertex coordinates, and calculate the peak-to-peak distance reference ratio of the peak-to-peak distance to the preset maximum distance between peak vertices, calculate the peak width difference between the test horizontal axis mapping width and the real-time horizontal axis mapping width, and calculate the peak width difference to the peak width reference ratio of the test horizontal axis mapping width;

[0034] Based on the peak quantity difference reference ratio, the peak vertex distance reference ratio and the peak width reference ratio, the degree of matching between the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum is determined, wherein the method for calculating the degree of matching includes respectively configuring difference attention weights for the peak quantity difference reference ratio, the peak vertex distance reference ratio and the peak width reference ratio, and calculating the reference degree of difference between the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum in combination with their respective corresponding difference attention weights, and performing a difference operation with a preset maximum matching degree to obtain the degree of matching.

[0035] In some embodiments disclosed in the present invention, the expression for determining the degree of matching between the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum is:

[0036] ;

[0037] Among them, P is the matching degree, is the preset maximum matching degree, is the first difference attention weight, is the second difference attention weight, is the third difference attention weight, is the peak quantity difference reference ratio judgment function. If the peak quantity difference reference ratio is greater than or equal to the preset value, then Outputs preset constants, is the reference ratio of the distance between peak vertices corresponding to the vth peak, is the peak width reference ratio corresponding to the vth peak, is the total number of peaks corresponding to the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum, Adjust the constant for the degree of difference.

[0038] In some embodiments disclosed in the present invention, there is also disclosed a mass spectrometer internal chamber gas pressure self-regulating control system, comprising:

[0039] The first module is used to construct a gas pressure regulation test for a mass spectrometer, including determining the sample composition and component ratio of each test according to a preset sample composition test table, performing a chamber gas pressure regulation test of the mass spectrometer for the determined sample composition and component ratio, and recording a first initial mass spectrum and a first steady-state mass spectrum generated by each chamber gas pressure regulation test to obtain a first test mass spectrum group, and correlating the first test mass spectrum group, the sample composition, the component ratio and the chamber gas pressure regulation parameter to obtain a test data group;

[0040] The second module is used to identify characteristic factors of the first real-time mass spectrum generated in real time when the mass spectrometer is used for sample detection, obtain a plurality of first real-time characteristic factors, and match the first real-time characteristic factors with different test data groups. If there is a test data group with a matching degree greater than or equal to a preset value, the chamber pressure inside the mass spectrometer is adjusted based on the chamber pressure adjustment parameter in the test data group.

[0041] The present invention discloses a method for self-regulating and controlling the internal chamber pressure of a mass spectrometer, and relates to the technical field of mass spectrometers. Specifically, the method discloses associating a first test mass spectrum group, sample components, component ratios, and chamber pressure adjustment parameters to obtain a test data group. When the mass spectrometer is used for sample detection, characteristic factor identification is performed on a first real-time mass spectrum generated in real time to obtain a plurality of first real-time characteristic factors, and the first real-time characteristic factors are matched with different test data groups. If there is a test data group with a matching degree greater than or equal to a preset value, the internal chamber pressure of the mass spectrometer is adjusted based on the chamber pressure adjustment parameters in the test data group. The present invention realizes automatic determination of the chamber pressure adjustment parameters through the above technical scheme, which not only improves work efficiency, but also ensures the quality of the generated mass spectrum. BRIEF DESCRIPTION OF THE DRAWINGS

[0042] Figure 1 These are the method steps of a method for self-regulating the gas pressure in the internal chamber of a mass spectrometer proposed in an embodiment of the present invention. DETAILED DESCRIPTION

[0043] The technical solutions in the embodiments of the present invention will be described clearly and completely below in conjunction with the drawings in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, rather than all the embodiments.

[0044] In order to achieve the above object, the present invention adopts the following technical solutions:

[0045] See also Figure 1 , a method for self-regulating and controlling the gas pressure in the internal chamber of a mass spectrometer, comprising:

[0046] Step S100, constructing a gas pressure regulation test for the mass spectrometer, including determining the sample composition and component ratio of each test according to a preset sample composition test table, performing a chamber gas pressure regulation test of the mass spectrometer for the determined sample composition and component ratio, and recording a first initial mass spectrum and a first steady-state mass spectrum generated by each chamber gas pressure regulation test to obtain a first test mass spectrum group, and correlating the first test mass spectrum group, sample composition, component ratio and chamber gas pressure regulation parameters to obtain a test data group.

[0047] In this step, a database of ideal gas pressure conditions corresponding to different sample compositions and proportions is established; first, according to the experimental requirements, a sample composition test table is prepared, which contains the sample compositions to be analyzed and their proportions; then, for each sample composition and proportion in the test table, the mass spectrometer chamber gas pressure adjustment test is performed; this means adjusting the gas pressure in the chamber of the mass spectrometer to find the best gas pressure conditions for this particular sample. After each gas pressure adjustment, the initial mass spectrum and the mass spectrum after reaching steady state are recorded to form the first test mass spectrum group; these mass spectra reflect the performance of sample ions under different gas pressure conditions; finally, the recorded test mass spectrum group is associated with the corresponding sample composition, composition ratio, and parameters used to adjust the gas pressure to establish a test data group; this data group is the basis for the subsequent automatic adjustment of gas pressure.

[0048] The understanding of the above technical solution can be understood from the following examples:

[0049] Mass spectrometers are used in the field of environmental testing, especially when analyzing volatile organic compounds (VOCs) in the air. VOCs are a class of organic compounds that are volatile at room temperature. They exist in the air from sources such as industrial emissions, automobile exhaust, and interior decoration materials. The concentration of these compounds has a direct impact on air quality, so accurate detection is required.

[0050] The specific implementation method is as follows:

[0051] To construct a gas pressure regulation test:

[0052] First, a sample composition test table is developed based on the various VOCs components and proportions that may be encountered in environmental testing.

[0053] Then, for each VOCs component and ratio, the chamber pressure adjustment test of the mass spectrometer was performed. In each test, the chamber pressure was adjusted, and the initial mass spectrum and the mass spectrum after reaching a steady state were recorded to form the first test mass spectrum group.

[0054] Finally, the recorded test mass spectrum group is associated with the corresponding VOCs components, component ratios, and parameters for adjusting the gas pressure to establish a test data group.

[0055] Real-time mass spectrum characteristic factor identification and gas pressure self-adjustment:

[0056] When actually testing ambient air samples, the mass spectrometer generates a mass spectrum in real time.

[0057] The system analyzes these real-time mass spectra and identifies characteristic factors such as the number, position, shape and area of ​​peaks.

[0058] Match the identified characteristic factors with the previously established test data set to find the closest VOCs composition and ratio.

[0059] If a test data group with a matching degree greater than or equal to the preset value is found, the system will automatically adjust the gas pressure of the internal chamber of the mass spectrometer according to the gas pressure adjustment parameters recorded in the data group.

[0060] Through this method, the mass spectrometer can automatically optimize its internal chamber gas pressure during environmental testing, improve the accuracy and repeatability of detection, and thus provide more reliable data support for environmental monitoring.

[0061] In some embodiments disclosed in the present invention, a method for performing a chamber pressure adjustment test of a mass spectrometer based on determined sample components and component ratios includes:

[0062] Step S101, adjusting the air pressure of the chamber based on a preset initial air pressure adjustment parameter, analyzing the first initial mass spectrum generated after the air pressure adjustment, and determining a correction coefficient for the initial air pressure adjustment parameter based on the analysis result.

[0063] In some embodiments disclosed in the present invention, a method for analyzing a first initial mass spectrum generated after the gas pressure is adjusted includes:

[0064] Step S1011, determining the test position parameters, test peak shape parameters, test peak width parameters and test peak area parameters of different peaks in the first initial mass spectrum to obtain a first peak characteristic parameter group.

[0065] Step S1012, based on the determined sample components and component ratios, construct an optimal mass spectrum, and determine the optimal test position parameters, optimal peak shape parameters, optimal peak width parameters and optimal peak area parameters of different peaks in the optimal mass spectrum to obtain an optimal peak characteristic parameter group.

[0066] In this step, methods for determining the best mass spectrum include:

[0067] (1) Select or design standard substances. Select standard substances with known composition and proportion, or design synthetic standard mixtures to ensure that the composition and proportion of the sample match the experimental requirements. (2) Determine the generation and transmission characteristics of ions. Based on known chemical reactions and ionization techniques, predict the efficiency of ionization of each component in the sample in the mass spectrometer, as well as the transmission characteristics of ions inside the mass spectrometer, including collision, scattering and focusing effects. (3) Calculate theoretical fragmentation patterns: For each molecule, calculate the expected fragment ions based on its chemical structure and possible fragmentation pathways. (4) Simulate mass spectra. Use mass spectrometry simulation software to simulate the theoretical mass spectrum based on the above information; this simulation will display all expected ion peaks, including their retention time, intensity and possible isotope distribution. (5) Optimize parameters. According to the specific model and configuration of the mass spectrometer, adjust the simulation parameters, such as collision energy, ion transmission efficiency, mass analyzer settings, etc., to optimize the theoretical mass spectrum. (6) Constructing the optimal peak characteristic parameter group: Extracting the characteristic parameters of each peak from the simulated mass spectrum, such as peak position (m / z value), peak shape, peak width and peak area, these parameters constitute the optimal peak characteristic parameter group.

[0068] Among them, the method of calculating the theoretical fragmentation pattern includes: the formation of molecular ions (Parent Ion). First, the molecules in the sample are ionized in the ion source, usually by electron bombardment (EI), electrospray ionization (ESI), atmospheric pressure chemical ionization (APCI) or matrix-assisted laser desorption / ionization (MALDI). In this process, the molecules lose one or more electrons to form positively charged molecular ions. Prediction of fragmentation patterns. The molecular ions further undergo fragmentation in the mass spectrometer to produce a series of fragment ions. These fragments are caused by the breaking of chemical bonds in the molecular ions, which can be the breaking of a single bond or the continuous breaking of multiple bonds.

[0069] Predicting fragmentation patterns involves bond energy. Different types of chemical bonds (such as CC, CH, CO, etc.) have different bond energies, which determine which bonds are easy to break during the ionization process; stability and charge distribution. The stability and charge distribution of fragment ions affect the formation of fragments. Positive charges usually make certain parts of the molecule more stable, thus affecting the fragmentation pathway. Mass spectrometry fragmentation rules. Some types of compounds tend to produce specific fragmentation patterns. These rules can be obtained through literature research or database queries.

[0070] Calculation methods: Different methods can be used to calculate theoretical fragmentation patterns, including: empirical rules, based on known mass spectrometry fragmentation rules and experience, predict the possible fragments of molecular ions. Computer-assisted calculations, using specialized software tools such as Mass Frontier, MM2, etc., which can calculate all possible fragment ions based on the structure and ionization mode of the molecule. Quantum chemical calculations, a more advanced method is to use quantum chemical software such as Gaussian to perform molecular orbital calculations to predict the lowest energy path in the fragmentation process, thereby obtaining the most likely fragment ions.

[0071] Step S1013, compare and analyze the first peak characteristic parameter group and the optimal peak characteristic parameter group to obtain a first peak characteristic difference parameter group, wherein the first peak characteristic difference parameter group includes a first position difference vector, a first peak shape difference vector, a first peak width difference vector and a first peak area difference vector of different peaks.

[0072] Step S1014, calculate the position vector ratio of the first position difference vector of the corresponding peak to the test position parameter, the peak shape vector ratio of the first peak shape difference vector to the test peak shape parameter, the peak width vector ratio of the first peak width difference vector to the test peak width parameter, and the peak area vector ratio of the first peak area difference vector to the test peak area parameter.

[0073] Step S1015, determining a correction coefficient for the initial gas pressure adjustment parameter based on the position vector ratio, peak shape vector ratio, peak width vector ratio and peak area vector ratio corresponding to each peak in the first initial mass spectrum.

[0074] In some embodiments disclosed in the present invention, the method for determining the correction coefficient of the initial air pressure adjustment parameter includes:

[0075] Step S10151, obtain the mass spectrometer chamber gas pressure adjustment record, and determine several historical correction coefficient judgment data groups based on the mass spectrometer chamber gas pressure adjustment record, the historical correction coefficient judgment data groups include position vector ratios, peak shape vector ratios, peak width vector ratios, peak area vector ratios, initial gas pressure adjustment parameters and correction coefficients corresponding to different peaks.

[0076] Step S10152, according to the similarity between the initial air pressure adjustment parameters, the historical correction coefficient judgment data group is classified for the first time, according to the similarity between the peak characteristic parameters, the historical correction coefficient judgment data group of the first classification is classified for the second time, and the first classification label is configured according to the first classification method, and the second classification label is configured according to the second classification method.

[0077] Step S10153, adapting the first classification label and the second classification label of the first peak characteristic parameter group, determining a number of corresponding historical correction coefficient judgment data groups, and calculating the degree of conformity between each correction coefficient judgment data group and the first peak characteristic parameter;

[0078] The expression for calculating the degree of conformity is:

[0079] ;

[0080] Among them, X is the degree of conformity, is the preset maximum matching degree, is the component comparison weight coefficient, is the number of peaks in the first initial mass spectrum, The number of peaks in the data set is determined for the history correction factor. The number of peaks corresponding to the first initial mass spectrum and the historical correction coefficients in the judgment data set, is the xth ratio weight coefficient corresponding to the position vector ratio, peak shape vector ratio, peak width vector ratio, and peak area vector ratio, is the xth vector ratio corresponding to the position vector ratio, peak shape vector ratio, peak width vector ratio, and peak area vector ratio, Adjust the constant to account for the difference.

[0081] In some embodiments disclosed in the present invention, the method of performing the first classification and the second classification on the historical correction coefficient judgment data group includes:

[0082] Step S101521, a preset initial air pressure adjustment parameter table is provided, wherein the initial air pressure adjustment parameter table includes a plurality of initial air pressure adjustment parameter intervals, and the historical correction coefficient judgment data group is classified according to the initial air pressure adjustment parameter interval to which the initial air pressure adjustment parameter in the data group belongs, and the corresponding initial air pressure adjustment parameter interval is identified as the first classification label.

[0083] Step S101522, cluster analysis is performed on several historical correction coefficient judgment data groups in each category group after the first classification. The cluster analysis method includes setting different cluster attention weights for the position vector ratio, peak shape vector ratio, peak width vector ratio, and peak area vector ratio, and performing hierarchical clustering in sequence based on the cluster attention weights, and recording the cluster center of each hierarchical cluster to which the historical correction coefficient judgment data group belongs during each hierarchical clustering, and identifying each cluster center as a second classification label.

[0084] Step S102, adjusting the air pressure of the chamber based on the corrected initial air pressure adjustment parameter, repeating the above-mentioned air pressure adjustment step of the chamber until a first steady-state mass spectrum is obtained, wherein the first steady-state mass spectrum is a mass spectrum whose accuracy performance meets the preset standard, and the air pressure adjustment parameter at this time is recorded.

[0085] Step S200, when applying the mass spectrometer to perform sample detection, characteristic factors are identified on the first real-time mass spectrum generated in real time to obtain a plurality of first real-time characteristic factors, and the first real-time characteristic factors are matched with different test data groups. If there is a test data group with a matching degree greater than or equal to a preset value, the chamber pressure inside the mass spectrometer is adjusted based on the chamber pressure adjustment parameter in the test data group.

[0086] In this step, the system analyzes these real-time mass spectra and identifies characteristic factors, which may include the number, position, shape and area of ​​peaks. The identified characteristic factors are then matched with the previously established test data set to find the closest sample composition and proportion. This step is achieved by comparing the similarity between the real-time mass spectra and the test mass spectrogram group. If a test data group with a matching degree greater than or equal to a preset value is found, the system will automatically adjust the gas pressure in the internal chamber of the mass spectrometer according to the gas pressure adjustment parameters recorded in the data group. This ensures that in actual detection, the chamber gas pressure of the mass spectrometer is always in the optimal state, thereby improving the accuracy and repeatability of the detection.

[0087] In some embodiments disclosed in the present invention, a method for identifying characteristic factors of a first real-time mass spectrum generated in real time includes:

[0088] Step S201, determines the real-time peak number, real-time peak apex coordinates and real-time horizontal axis mapping width of the peak vertical axis median of the peak in the first real-time mass spectrum, and sets a real-time peak number reference interval for the real-time peak number, sets a real-time peak apex coordinate reference interval for the real-time peak apex coordinates, and sets a real-time horizontal axis mapping width reference interval for the real-time horizontal axis mapping width.

[0089] Step S202, analyzing several test data groups, determining the number of test peaks, test peak apex coordinates and test horizontal axis mapping width of the peak vertical axis median of the peaks in the first initial mass spectrum or the first steady-state mass spectrum in each test data group, and screening out the first initial mass spectrum or the first steady-state mass spectrum whose test peak number is within the real-time peak data reference interval, whose test peak apex coordinates are within the real-time peak apex coordinate reference interval, and whose test horizontal axis mapping width is within the real-time horizontal axis mapping width reference interval.

[0090] Step S203, comparing the screened first initial mass spectrum or the first steady-state mass spectrum with the first real-time mass spectrum to obtain a matching degree.

[0091] In some embodiments disclosed in the present invention, the method for calculating the degree of matching includes:

[0092] Step S2031, calculate the peak number difference between the test peak number and the real-time peak number, and calculate the peak number difference reference ratio between the peak number difference and the test peak number, calculate the peak-to-peak distance between the test peak vertex coordinates and the real-time peak vertex coordinates, and calculate the peak-to-peak distance reference ratio of the peak-to-peak distance to the preset maximum distance between peak vertices, calculate the peak width difference between the test horizontal axis mapping width and the real-time horizontal axis mapping width, and calculate the peak width difference and the peak width reference ratio of the test horizontal axis mapping width.

[0093] Step S2032, based on the peak quantity difference reference ratio, the peak vertex distance reference ratio and the peak width reference ratio, determine the degree of matching between the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum, wherein the method for calculating the degree of matching includes respectively configuring difference attention weights for the peak quantity difference reference ratio, the peak vertex distance reference ratio and the peak width reference ratio, and calculating the reference degree of difference between the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum in combination with their respective corresponding difference attention weights, and performing a difference operation with a preset maximum matching degree to obtain the degree of matching.

[0094] In some embodiments disclosed in the present invention, the expression for determining the degree of matching between the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum is:

[0095] ;

[0096] Among them, P is the matching degree, is the preset maximum matching degree, is the first difference attention weight, is the second difference attention weight, is the third difference attention weight, is the peak quantity difference reference ratio judgment function. If the peak quantity difference reference ratio is greater than or equal to the preset value, then Outputs preset constants, is the reference ratio of the distance between peak vertices corresponding to the vth peak, is the peak width reference ratio corresponding to the vth peak, is the total number of peaks corresponding to the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum, Adjust the constant for the degree of difference.

[0097] In some embodiments disclosed in the present invention, there is also disclosed a mass spectrometer internal chamber gas pressure self-regulating control system, comprising:

[0098] The first module is used to construct a gas pressure regulation test for a mass spectrometer, including determining the sample composition and component ratio of each test according to a preset sample composition test table, performing a chamber gas pressure regulation test of the mass spectrometer for the determined sample composition and component ratio, and recording a first initial mass spectrum and a first steady-state mass spectrum generated by each chamber gas pressure regulation test to obtain a first test mass spectrum group, and correlating the first test mass spectrum group, the sample composition, the component ratio and the chamber gas pressure regulation parameter to obtain a test data group;

[0099] The second module is used to identify characteristic factors of the first real-time mass spectrum generated in real time when the mass spectrometer is used for sample detection, obtain a plurality of first real-time characteristic factors, and match the first real-time characteristic factors with different test data groups. If there is a test data group with a matching degree greater than or equal to a preset value, the chamber pressure inside the mass spectrometer is adjusted based on the chamber pressure adjustment parameter in the test data group.

[0100] The present invention discloses a method for self-regulating and controlling the internal chamber pressure of a mass spectrometer, and relates to the technical field of mass spectrometers. Specifically, the method discloses associating a first test mass spectrum group, sample components, component ratios, and chamber pressure adjustment parameters to obtain a test data group. When the mass spectrometer is used for sample detection, characteristic factor identification is performed on a first real-time mass spectrum generated in real time to obtain a plurality of first real-time characteristic factors, and the first real-time characteristic factors are matched with different test data groups. If there is a test data group with a matching degree greater than or equal to a preset value, the internal chamber pressure of the mass spectrometer is adjusted based on the chamber pressure adjustment parameters in the test data group. The present invention realizes automatic determination of the chamber pressure adjustment parameters through the above technical scheme, which not only improves work efficiency, but also ensures the quality of the generated mass spectrum.

[0101] The above description is only a preferred specific implementation manner of the present invention, but the protection scope of the present invention is not limited thereto. Any technician familiar with the technical field can make equivalent replacements or changes according to the technical scheme and inventive concept of the present invention within the technical scope disclosed by the present invention, which should be covered by the protection scope of the present invention.

Claims

1. A method for self-regulating the gas pressure in the internal chamber of a mass spectrometer, characterized in that: include: Constructing a gas pressure regulation test for a mass spectrometer, including determining the sample composition and the composition ratio of each test according to a preset sample composition test table, performing a chamber gas pressure regulation test of the mass spectrometer for the determined sample composition and the composition ratio, and recording a first initial mass spectrum and a first steady-state mass spectrum generated by each chamber gas pressure regulation test to obtain a first test mass spectrum group, and correlating the first test mass spectrum group, the sample composition, the composition ratio and the chamber gas pressure regulation parameter to obtain a test data group; When a mass spectrometer is used for sample detection, characteristic factors are identified for the first real-time mass spectrum generated in real time to obtain a number of first real-time characteristic factors, and the first real-time characteristic factors are matched with different test data groups. If there is a test data group with a matching degree greater than or equal to a preset value, the chamber pressure inside the mass spectrometer is adjusted based on the chamber pressure adjustment parameter in the test data group.

2. A method for self-regulating the gas pressure in the internal chamber of a mass spectrometer according to claim 1, characterized in that: The method for testing the chamber gas pressure regulation of a mass spectrometer based on the determined sample components and component ratios includes: Adjusting the air pressure of the chamber based on a preset initial air pressure adjustment parameter, analyzing a first initial mass spectrum generated after the air pressure adjustment, and determining a correction coefficient for the initial air pressure adjustment parameter based on the analysis result; The air pressure of the chamber is adjusted based on the corrected initial air pressure adjustment parameters, and the above-mentioned air pressure adjustment steps of the chamber are repeated until a first steady-state mass spectrum is obtained, wherein the first steady-state mass spectrum is a mass spectrum whose accuracy performance meets the preset standards, and the air pressure adjustment parameters at this time are recorded.

3. The method for self-regulating the gas pressure in the internal chamber of a mass spectrometer according to claim 2, characterized in that: The method for analyzing the first initial mass spectrum generated after the gas pressure adjustment includes: Determining test position parameters, test peak shape parameters, test peak width parameters, and test peak area parameters of different peaks in the first initial mass spectrum to obtain a first peak characteristic parameter group; Based on the determined sample components and component ratios, an optimal mass spectrum is constructed, and optimal test position parameters, optimal peak shape parameters, optimal peak width parameters, and optimal peak area parameters of different peaks in the optimal mass spectrum are determined to obtain an optimal peak characteristic parameter group; Comparing and analyzing the first peak characteristic parameter group and the optimal peak characteristic parameter group, obtaining a first peak characteristic difference parameter group, wherein the first peak characteristic difference parameter group includes a first position difference vector, a first peak shape difference vector, a first peak width difference vector, and a first peak area difference vector of different peaks; Calculate the position vector ratio of the first position difference vector of the corresponding peak to the test position parameter, the peak shape vector ratio of the first peak shape difference vector to the test peak shape parameter, the peak width vector ratio of the first peak width difference vector to the test peak width parameter, and the peak area vector ratio of the first peak area difference vector to the test peak area parameter; Based on the position vector ratio, peak shape vector ratio, peak width vector ratio and peak area vector ratio corresponding to each peak in the first initial mass spectrum, a correction coefficient for the initial gas pressure adjustment parameter is determined.

4. The method for self-regulating the gas pressure in the internal chamber of a mass spectrometer according to claim 3, characterized in that: The method for determining the correction factor for the initial air pressure adjustment parameter includes: Obtaining a mass spectrometer chamber gas pressure adjustment record, and determining a plurality of historical correction coefficient judgment data groups based on the mass spectrometer chamber gas pressure adjustment record, wherein the historical correction coefficient judgment data groups include position vector ratios, peak shape vector ratios, peak width vector ratios, peak area vector ratios, initial gas pressure adjustment parameters, and correction coefficients corresponding to different peaks; According to the similarity between the initial gas pressure adjustment parameters, the historical correction coefficient judgment data group is first classified, according to the similarity between the peak characteristic parameters, the historical correction coefficient judgment data group of the first classification is second classified, and a first classification label is configured according to the first classification method, and a second classification label is configured according to the second classification method; The first peak characteristic parameter group is adapted to the first classification label and the second classification label, a corresponding number of historical correction coefficient judgment data groups are determined, and the degree of conformity of each correction coefficient judgment data group with the first peak characteristic parameter is calculated respectively; The expression for calculating the degree of conformity is: ； Among them, X is the degree of conformity, is the preset maximum matching degree, is the component comparison weight coefficient, is the number of peaks in the first initial mass spectrum, The number of peaks in the data set is determined for the history correction factor. The number of peaks corresponding to the first initial mass spectrum and the historical correction coefficients in the judgment data set, is the xth ratio weight coefficient corresponding to the position vector ratio, peak shape vector ratio, peak width vector ratio, and peak area vector ratio, is the xth vector ratio corresponding to the position vector ratio, peak shape vector ratio, peak width vector ratio, and peak area vector ratio, Adjust the constant to account for the difference.

5. A method for self-regulating and controlling the gas pressure in the internal chamber of a mass spectrometer according to claim 4, characterized in that: The methods for performing the first classification and the second classification on the historical correction coefficient judgment data group include: An initial air pressure adjustment parameter table is preset, and the initial air pressure adjustment parameter table includes a plurality of initial air pressure adjustment parameter intervals. According to the initial air pressure adjustment parameter interval to which the initial air pressure adjustment parameter in the historical correction coefficient judgment data group belongs, the historical correction coefficient judgment data group is classified, and the corresponding initial air pressure adjustment parameter interval is identified as a first classification label; A cluster analysis is performed on several historical correction coefficient judgment data groups in each category group after the first classification. The cluster analysis method includes setting different cluster attention weights for the position vector ratio, peak shape vector ratio, peak width vector ratio, and peak area vector ratio, and performing hierarchical clustering in sequence based on the cluster attention weights, and recording the cluster center of each hierarchical cluster to which the historical correction coefficient judgment data group belongs during each hierarchical clustering, and identifying each cluster center as a second classification label.

6. The method for self-regulating the gas pressure in the internal chamber of a mass spectrometer according to claim 1, characterized in that: The method for identifying characteristic factors of a first real-time mass spectrum generated in real time includes: Determine the real-time peak quantity, real-time peak apex coordinates and real-time horizontal axis mapping width of the peak vertical axis median of the peak in the first real-time mass spectrum, and set a real-time peak quantity reference interval for the real-time peak quantity, set a real-time peak apex coordinate reference interval for the real-time peak apex coordinates, and set a real-time horizontal axis mapping width reference interval for the real-time horizontal axis mapping width; Analyze several test data groups, determine the number of test peaks, test peak apex coordinates, and test horizontal axis mapping widths of peak vertical axis medians in a first initial mass spectrum or a first steady-state mass spectrum in each test data group, and screen out the first initial mass spectrum or the first steady-state mass spectrum whose number of test peaks is within a real-time peak data reference interval, whose test peak apex coordinates are within a real-time peak apex coordinate reference interval, and whose test horizontal axis mapping widths are within a real-time horizontal axis mapping width reference interval; The screened first initial mass spectrum or the first steady-state mass spectrum is compared with the first real-time mass spectrum to obtain a matching degree.

7. A method for self-regulating and controlling the gas pressure in the internal chamber of a mass spectrometer according to claim 6, characterized in that: Methods for calculating the degree of match include: Calculate the peak number difference between the test peak number and the real-time peak number, and calculate the peak number difference reference ratio of the peak number difference to the test peak number, calculate the peak-to-peak distance between the test peak vertex coordinates and the real-time peak vertex coordinates, and calculate the peak-to-peak distance reference ratio of the peak-to-peak distance to the preset maximum distance between peak vertices, calculate the peak width difference between the test horizontal axis mapping width and the real-time horizontal axis mapping width, and calculate the peak width difference to the peak width reference ratio of the test horizontal axis mapping width; Based on the peak quantity difference reference ratio, the peak vertex distance reference ratio and the peak width reference ratio, the degree of matching between the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum is determined, wherein the method for calculating the degree of matching includes respectively configuring difference attention weights for the peak quantity difference reference ratio, the peak vertex distance reference ratio and the peak width reference ratio, and calculating the reference degree of difference between the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum in combination with their respective corresponding difference attention weights, and performing a difference operation with a preset maximum matching degree to obtain the degree of matching.

8. A method for self-regulating and controlling the gas pressure in the internal chamber of a mass spectrometer according to claim 7, characterized in that: The expression for determining the degree of matching between the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum is: ； Among them, P is the matching degree, is the preset maximum matching degree, is the first difference attention weight, is the second difference attention weight, is the third difference attention weight, is the peak quantity difference reference ratio judgment function. If the peak quantity difference reference ratio is greater than or equal to the preset value, then Outputs preset constants, is the reference ratio of the distance between peak vertices corresponding to the vth peak, is the peak width reference ratio corresponding to the vth peak, is the total number of peaks corresponding to the first initial mass spectrum or the first steady-state mass spectrum and the first real-time mass spectrum, Adjust the constant for the degree of difference.

9. A mass spectrometer internal chamber pressure self-regulating control system, characterized in that: include: The first module is used to construct a gas pressure regulation test for a mass spectrometer, including determining the sample composition and component ratio of each test according to a preset sample composition test table, performing a chamber gas pressure regulation test of the mass spectrometer for the determined sample composition and component ratio, and recording a first initial mass spectrum and a first steady-state mass spectrum generated by each chamber gas pressure regulation test to obtain a first test mass spectrum group, and correlating the first test mass spectrum group, the sample composition, the component ratio and the chamber gas pressure regulation parameter to obtain a test data group; The second module is used to identify characteristic factors of the first real-time mass spectrum generated in real time when the mass spectrometer is used for sample detection, obtain a plurality of first real-time characteristic factors, and match the first real-time characteristic factors with different test data groups. If there is a test data group with a matching degree greater than or equal to a preset value, the chamber pressure inside the mass spectrometer is adjusted based on the chamber pressure adjustment parameter in the test data group.

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