Method and device for quadrupole rod power source calibration and storage medium

Abstract

The invention discloses a quadrupole rod power source calibration method and device and a storage medium, and the method comprises the steps: obtaining an initial correction coefficient of a quadrupole rod power source, and building an initial voltage correction equation based on a quadrupole rod ion motion equation; setting a characteristic mass number, a target resolution and a pre-scanning range, and collecting spectrogram data in the pre-scanning range according to the initial voltage correction equation; presetting a mass number deviation initial value, dynamically adjusting the mass number deviation according to a comparison result of the resolution in the spectrogram data and the target resolution, and positioning a preliminary spectrum peak corresponding to the characteristic mass number; performing iterative adjustment on the resolution error and the peak error, optimizing the correction coefficient and the initial correction coefficient until the error between the peak center and the characteristic mass number is smaller than a preset threshold value, and determining a final correction coefficient; and calibrating the spectrum peak of the whole mass axis based on the final correction coefficient to complete quadrupole rod power supply calibration. According to the invention, rapid and accurate quadrupole rod power supply initial parameter calibration can be realized without manual intervention.

Description

Technical Field

[0001] This invention relates to the field of quadrupole mass spectrometry, and in particular to a method, apparatus, and storage medium for quadrupole power supply calibration. Background Technology

[0002] Quadrupole mass spectrometers are among the most widely used mass analysis instruments, applied extensively in chemistry, life sciences, and materials science. However, quadrupole power supplies are susceptible to voltage drift due to factors such as ambient temperature, humidity, and mechanical dimensions. This drift causes a significant difference between the theoretical and actual voltages, making it difficult to accurately acquire the mass spectral signal of the target element. Therefore, before performing mass axis calibration, the quadrupole power supply voltage must be calibrated to obtain a mass spectrum at the target resolution, thus enabling mass axis calibration.

[0003] In existing technologies, the calibration of quadrupole mass spectrometers often employs an experience-based or trial-and-error "translation-style" adjustment method. Operators typically need to manually and repeatedly adjust voltage parameters, perform multiple scans on the mass axis, observe changes in peak position, and gradually approach the target mass number. This method is cumbersome, inefficient, highly dependent on operator experience, and difficult to automate with precise and repeatable calibration. The entire calibration process is time-consuming, and when pursuing high resolution, even minor voltage deviations can lead to peak positioning failure or substandard resolution, becoming a key bottleneck restricting the improvement of analytical accuracy and automation levels in quadrupole mass spectrometers. Therefore, there is an urgent need in the field for a fast, accurate, and automated quadrupole mass spectrometer commissioning and calibration solution to address the many pain points of existing technologies. Summary of the Invention

[0004] The purpose of this invention is to provide a method, apparatus, and storage medium for quadrupole power supply calibration, which can achieve rapid and accurate initial parameter calibration of quadrupole power supply without human intervention, laying a solid foundation for efficient and automated calibration of the entire mass axis.

[0005] To achieve the above objectives, the present invention provides the following solution: A method for calibrating a quadrupole power supply includes the following steps: S1. Based on the ion motion equation of the quadrupole, the initial correction coefficient of the quadrupole power supply is calculated, and the initial voltage correction equation is established; wherein, the initial correction coefficient includes the initial correction coefficient of the radio frequency voltage and the initial correction coefficient of the DC voltage. S2, In the quadrupole mass spectrometer, the characteristic mass number m0 and the target resolution R are set, the pre-scan range for each mass number is set, the scanning voltage is set according to the initial voltage correction equation, mass spectrometry data is acquired, and spectral data within the pre-scan range is obtained; S3, preset the initial value of mass number deviation, and dynamically adjust the mass number deviation according to the comparison between the resolution in the spectral data and the target resolution until a spectral peak with a resolution of R appears in the pre-scan range of each mass number. This spectral peak is the initial spectral peak corresponding to the characteristic mass number. S4. Based on the center mass number of the spectral peak obtained in step S3, adjust the resolution error and peak error to obtain the correction coefficient of the characteristic mass number m0, and update the initial correction coefficient. S5. Repeat steps S3 to S4 until the error between the peak center and the feature mass number m0 is less than the preset threshold and the resolution is R, and determine the final correction coefficient. S6 calibrates the spectral peaks of the entire mass axis based on the final correction coefficients, completing the quadrupole power supply calibration.

[0006] Furthermore, in S1, the initial correction coefficient K of the radio frequency voltage RF0 and the initial correction coefficient K of DC voltage DC0 The calculation was obtained through the Matthew equation, based on the structural dimensions and operating frequency of the quadrupole. The initial voltage correction equation is expressed as: U RF =K RF0 (K RF *m+Δm RF ); U DC =K DC0 (K DC *m+Δm DC ); Among them, U RF For radio frequency voltage, U DC Where is the DC voltage, m is the mass number, and K is the mass number. RF K is the mass number coefficient corresponding to the radio frequency voltage. DC Δm is the mass number coefficient corresponding to the DC voltage. RF Δm represents the mass number deviation corresponding to the radio frequency voltage. DC This represents the mass number deviation corresponding to the DC voltage.

[0007] Further, in S2, the characteristic mass number m0 is the mass number corresponding to the element with a signal intensity greater than 2 Mcps in the non-solution state of the quadrupole mass spectrometer under normal instrument operating conditions; the upper and lower limits of the target resolution R are expressed as R0. min R max The pre-scan range is set to m0-5 to m0+5, and the quality range difference is m. range =5.

[0008] Furthermore, in S3, the initial value Δm of the preset mass number deviation is... DC0=0, collect data, and observe whether spectral peaks appear in the pre-scan range; The adjustment rule for the mass number deviation is as follows: when the detected resolution is greater than the target resolution R, increase the mass number deviation; when the detected resolution is less than the target resolution R, decrease the mass number deviation, until a spectral peak with resolution R appears in the pre-scan range of each target mass number, with the peak center at m. 01 This spectral peak is the preliminary spectral peak corresponding to the characteristic mass number m0.

[0009] Furthermore, in step S4, the specific algorithm for adjusting the resolution error is as follows: If no spectral peak is detected, adjust the mass number deviation Δm' corresponding to the DC voltage. DC =Δm DC -5. Repeat the acquisition of spectral data until a valid spectral peak appears; If the detected resolution is less than the lower limit R of the target resolution min Then adjust the mass number deviation Δm' corresponding to the DC voltage. DC =Δm DC -(target resolution - actual resolution) * coefficient k1; If the detected resolution is greater than the upper limit R of the target resolution max Then adjust the mass number deviation Δm' corresponding to the DC voltage. DC =Δm DC +(actual resolution - target resolution) * coefficient k2; Here, coefficients k1 and k2 are predefined adjustment gains.

[0010] Furthermore, in S4, the specific algorithm for peak error adjustment is as follows: Calculate the new slope correction factor: K' RF =m 01 *(K RF *m0+Δm RF ) / (m0*m0); K' DC =m 01 *(K DC *m0+Δm DC ) / (m0*m0); And update Δm RF =0;Δm DC =0; Update initial correction coefficients: K' RF0 =K' RF *K RF0 ; K' DC0 =K' DC *KDC0 ; Where, m 01 K' is the peak center of the spectral peak located in step S3; RF K' is the mass number coefficient corresponding to the updated RF voltage. DC K' is the mass number coefficient corresponding to the updated DC voltage. RF0 K' is the updated initial correction factor for the RF voltage. DC0 This is the updated initial correction factor for the DC voltage.

[0011] Furthermore, in S5, the preset threshold for the error between the peak center and the characteristic mass number m0 is 0.1; when |m 01 When -m0| < 0.1, stop iterative adjustment, where m 01 The peak center of the current spectrum; Determining the final correction coefficients specifically includes: The final correction coefficients for obtaining the characteristic mass number are: K'' RF =(K RF *m0+Δm RF ) / m0; K'' DC =(K DC *m0+Δm DC ) / m0; Obtain the final correction factor for the quadrupole power supply: K'' RF0 =K'' RF *K RF0 ; K'' DC0 =K'' DC *K DC0 ; Among them, K'' RF K'' is the mass number coefficient corresponding to the final RF voltage. DC K'' is the mass number coefficient corresponding to the final DC voltage. RF0 K'' is the initial correction factor for the final RF voltage. DC0 This is the initial correction factor for the final DC voltage.

[0012] Furthermore, in step S6, based on the final correction coefficient of the characteristic mass number, the initial voltage correction equation is substituted to scan the mass spectrum mass axis, find the spectral peaks of the entire mass axis, and obtain the low, medium, and high mass number spectral peaks that meet the target resolution and peak error, thereby realizing the spectral peak positioning and calibration of the entire mass axis.

[0013] The present invention also provides an apparatus for quadrupole power supply calibration, applied to performing the above-described method for quadrupole power supply calibration, comprising: The initial correction coefficient acquisition module is used to calculate the initial correction coefficient of the quadrupole power supply based on the ion motion equation of the quadrupole and to establish the initial voltage correction equation; wherein, the initial correction coefficient includes the initial correction coefficient of the radio frequency voltage and the initial correction coefficient of the DC voltage. The spectral data acquisition module is used in a quadrupole mass spectrometer to set the characteristic mass number m0 and the target resolution R, set the pre-scan range for each mass number, set the scanning voltage according to the initial voltage correction equation, perform mass spectrometry data acquisition, and obtain spectral data within the pre-scan range. The preliminary peak localization module is used to preset the initial value of the mass number deviation. Based on the comparison between the resolution in the spectral data and the target resolution, the mass number deviation is dynamically adjusted until a spectral peak with a resolution of R appears in the pre-scan range of each mass number. This spectral peak is the preliminary spectral peak corresponding to the characteristic mass number. The coefficient calculation and update module is used to adjust the resolution error and peak error based on the center mass number of the spectral peak, obtain the correction coefficient of the characteristic mass number m0, and update the initial correction coefficient; iterative updates are performed until the error between the peak center and the characteristic mass number m0 is less than a preset threshold and the resolution is R, and the final correction coefficient is determined. The full mass axis calibration module is used to calibrate the spectral peaks of the entire mass axis based on the final correction coefficients, thus completing the quadrupole power supply calibration.

[0014] The present invention also provides a non-transitory computer-readable storage medium having a computer program stored thereon, characterized in that the computer program, when executed by a processor, implements the method for quadrupole power supply calibration as described above.

[0015] As can be seen from the above technical solutions, compared with the prior art, the method, apparatus and storage medium for quadrupole power supply calibration provided by the present invention have the following beneficial effects: (1) High calibration efficiency: The present invention sets an initial voltage correction equation, establishes the correlation between radio frequency voltage, DC voltage and mass number, and uses an adaptive parameter adjustment algorithm to move the spectrum that deviates from the target mass number to the target position in one go, quickly approximating the actual correction coefficient of the quadrupole power supply without repeated translation and adjustment, which greatly shortens the calibration time; at the same time, the correction coefficient of the adjacent mass number can be calculated by the correction coefficient of the characteristic mass number, further improving the calibration efficiency of the entire mass axis.

[0016] (2) High degree of automation: The entire calibration process does not require manual intervention. From initial parameter calculation, spectrum acquisition, deviation adjustment to coefficient optimization, all are automatically executed through preset algorithms and rules, effectively avoiding errors caused by manual operation and realizing high-precision automated calibration.

[0017] (3) High calibration accuracy: Through iterative adjustment of resolution error and peak error, combined with clear error threshold control, the final calibration coefficient is ensured to meet the target resolution and peak error requirements of the spectral peak, which significantly improves the voltage stability of the quadrupole power supply and the detection accuracy of the mass spectrometer.

[0018] (4) Strong adaptability: It supports flexible configuration of parameters such as characteristic mass number, target resolution and pre-scan range, and can be adapted to quadrupole mass spectrometers with different structural sizes and working frequencies, with a wide range of applications. Attached Figure Description

[0019] To more clearly illustrate the technical solutions in the embodiments of the present invention or the prior art, the drawings used in the embodiments will be briefly introduced below. Obviously, the drawings described below are only some embodiments of the present invention. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0020] Figure 1 This is a schematic diagram of the method for calibrating a quadrupole power supply according to the present invention; Figure 2 This is a diagram showing the initial spectral positions of the characteristic mass number of this invention. Figure 3 The spectrum of the characteristic mass number with a specific resolution is shown in the present invention. Figure 4 The spectrum representing the target mass number of this invention; Figure 5 This is a corrected spectrum of neighboring mass numbers obtained rapidly by the present invention. Detailed Implementation

[0021] The technical solutions of the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of the present invention, and not all embodiments. Based on the embodiments of the present invention, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of the present invention.

[0022] The purpose of this invention is to provide a method, apparatus, and storage medium for calibrating a quadrupole power supply. Based on the ion motion equation, it dynamically adjusts the mass number deviation and mass number coefficient to accurately shift the target spectral peak, rapidly and precisely obtaining the actual initial parameters of the quadrupole power supply. After obtaining accurate initial correction coefficients, during mass axis calibration, the calibration peak can be quickly obtained, and the accurate peak position can be obtained with only minor adjustments. This solves the problems of low efficiency, reliance on manual operation, and difficulty in achieving high-precision and automated calibration in existing mass axis calibration methods. Furthermore, this calibration method can calculate the correction coefficients of neighboring mass numbers based on the correction coefficients of the currently known mass numbers, greatly improving calibration efficiency and enabling calibration of multiple mass numbers in a short time.

[0023] To make the above-mentioned objects, features and advantages of the present invention more apparent and understandable, the present invention will be further described in detail below with reference to the accompanying drawings and specific embodiments.

[0024] like Figure 1 As shown, the present invention provides a method for calibrating a quadrupole power supply, comprising the following steps: S1, Obtain the initial correction coefficients for the quadrupole power supply: Based on the quadrupole ion motion equation, and considering the quadrupole's structural dimensions and operating frequency, the initial RF voltage correction coefficient K of the quadrupole power supply is calculated using the Matthew equation. RF0 and the initial correction coefficient K of DC voltage DC0 ; Set initial voltage correction equations and establish the correlation between RF voltage, DC voltage, and mass number: U RF =K RF0 (K RF *m+Δm RF ); U DC =K DC0 (K DC *m+Δm DC ); Among them, U RF For radio frequency voltage, U DC Where is the DC voltage, m is the mass number, and K is the mass number. RF K is the mass number coefficient corresponding to the radio frequency voltage. DC K is the mass number coefficient corresponding to the DC voltage. RF and K DC The initial value is set to 1, Δm RF The mass number deviation corresponding to the RF voltage is initially set to 0, Δm DC This represents the mass number deviation corresponding to the DC voltage, with an initial value set to 0.

[0025] By using the Mathew equation to calculate the calibration coefficient, the spectral peak can be accurately shifted to the target peak, and the correct mass axis can be obtained through fine dynamic adjustment.

[0026] S2, Spectral data acquisition: In the quadrupole mass spectrometer, set the characteristic mass number m0 and the target resolution R (the half-peak width at 10% of the mass spectral peak), set the pre-scan range for each mass number as m0 - 5 to m0 + 5, and the mass range difference m range = 5. According to the initial voltage correction equation, set the scan voltage for the mass numbers within the pre-scan range, and collect and obtain the spectral data.

[0027] Among them, the characteristic mass number m0 is used to judge whether the correct spectrum is accurately found. It is an element in the non-solution in the quadrupole mass spectrometer and has a strong signal (for example, the signal intensity is greater than 2 Mcps) in the instrument. In some cases, one of the mass numbers can also be selected.

[0028] S3, Preliminary spectral peak localization: First, preset the mass number deviation Δm DC = 0, and adjust it dynamically according to the spectral data at any time. Collect the spectral data and observe whether a spectral peak appears within the pre-scan range. When the resolution > R, increase Δm DC , when the resolution < R, decrease Δm DC， until a spectral peak with a resolution of R appears within the pre-scan range of each mass number, and the peak center is m 01 , and this peak is the peak of the characteristic mass number m0.

[0029] S4, Calibration coefficient optimization: Iteratively adjust the resolution error and the peak error. First, adjust the mass number deviation through an adaptive algorithm to meet the target resolution requirement, and then update the radio frequency voltage correction coefficient K RF and the DC voltage correction coefficient K DC based on the deviation between the actual position of the peak center and the characteristic mass number m0, and then optimize the initial correction coefficients K RF0 and K DC0 . Before obtaining the accurate calibrated spectral peak, it is required to adjust the resolution of the spectral peak to be near the set resolution.

[0030] When adjusting the resolution error and the peak error, first meet the resolution requirement: If no spectral peak is detected, adjust the mass number deviation Δm' corresponding to the DC voltage DC = Δm DC - 5, and repeat collecting the spectral data until an effective spectral peak appears; If the detected resolution is less than the lower limit R of the target resolution min , then adjust the mass number deviation Δm' corresponding to the DC voltageDC =Δm DC -(target resolution - actual resolution)*2; If the detected resolution is greater than the upper limit R of the target resolution max Then adjust the mass number deviation Δm' corresponding to the DC voltage. DC =Δm DC +(actual resolution - target resolution)*2.

[0031] Then meet the peak error requirement: Calculate the new slope correction factor: K' RF =m 01 *(K RF *m0+Δm RF ) / (m0*m0); K' DC =m 01 *(K DC *m0+Δm DC ) / (m0*m0); And update Δm RF =0;Δm DC =0; Update initial correction coefficients: K' RF0 =K' RF *K RF0 ; K' DC0 =K' DC *K DC0 ; Where, m 01 K' is the peak center of the spectral peak located in step S3; RF K' is the mass number coefficient corresponding to the updated RF voltage. DC K' is the mass number coefficient corresponding to the updated DC voltage. RF0 K' is the updated initial correction factor for the RF voltage. DC0 This is the updated initial correction factor for the DC voltage.

[0032] S5, Iterative confirmation of correction coefficients: After updating the correction coefficients, repeat operations S3 and S4 to adjust the resolution error and peak error until the error between the peak center and the characteristic mass number m0 is less than 0.1, i.e., |m 01 -m0|<0.1, for a target peak with resolution R, determine the final correction coefficients, specifically including: The final correction coefficients for obtaining the characteristic mass number are: K'' RF =(K RF *m0+ΔmRF ) / m0; K'' DC =(K DC *m0+Δm DC ) / m0; Obtain the final correction factor for the quadrupole power supply: K'' RF0 =K'' RF *K RF0 ; K'' DC0 =K'' DC *K DC0 ; Among them, K'' RF K'' is the mass number coefficient corresponding to the final RF voltage. DC K'' is the mass number coefficient corresponding to the final DC voltage. RF0 K'' is the initial correction factor for the final RF voltage. DC0 This is the initial correction factor for the final DC voltage.

[0033] S6, Overall calibration of the mass axis: Based on the final correction coefficient of the characteristic mass number, the voltage equation is substituted into the mass axis of the mass spectrometer, and the spectral peaks of the entire mass axis can be quickly found. With only minor adjustments, spectral peaks of low, medium and high mass numbers that meet the target resolution and peak error can be obtained, thereby calibrating the entire mass axis and laying the foundation for the mass axis correction of quadrupole mass spectrometry.

[0034] A specific embodiment of the calibration method for a quadrupole power supply includes the following steps: A1. The instrument used in the experiment is an inductively coupled plasma quadrupole mass spectrometer.

[0035] A2. Taking Ar2 mass number 80 as the characteristic mass number m0, determine the initial quadrupole correction coefficient K based on the quadrupole size and operating frequency of the instrument. RF0 and K DC0 Set Δm DC =0, Δm RF =0. Set the peak error threshold to 0.1 amu, and set the target resolution R to a range of 0.6-0.8 amu, where amu is the mass number per unit.

[0036] A3. Set the scan range for the characteristic mass number m0 to 75-85 amu. Based on the initial voltage correction equation, set the scan voltage for the mass numbers within this range and acquire spectral data.

[0037] A4. Set the effective spectral peak signal threshold. If the acquired signal is lower than this threshold, adjust Δ'm. DC =Δm DC-5, repeat the acquisition of spectral data until a valid spectral peak appears (e.g., Figure 2 (As shown).

[0038] A5. If a valid spectral peak is observed, and the peak is located at the far left or far right, the scanning range will be dynamically adjusted. If the detected resolution is less than the set minimum value of 0.6 amu, then Δm will be adjusted. DC =Δm DC -(0.6 - current resolution)*2; When the detected resolution is greater than the set maximum value of 0.8 amu, adjust Δm. DC =Δm DC +(current resolution - 0.8)*2, until the resolution of the effective spectral peak meets the target requirement of 0.6~0.8 amu (e.g., Figure 3 (As shown).

[0039] A6. Based on the relationship between the target spectral peak and the target mass number, execute steps S4-S5 to update the correction coefficient K. RF0 and K DC0 .

[0040] A7. Based on the updated correction coefficient K RF0 and K DC0 Reacquire spectral data, repeat steps S4-S5 until the peak center m is reached. 01 If the error with the characteristic mass number m0 is less than 0.1 amu, then the final correction coefficient K'' is determined. RF K'' DC and initial correction coefficient K'' RF0 K'' DC0 (As shown in Figure 4).

[0041] A8. Based on the known calibration coefficients of the characteristic peaks, update and calibrate the K values ​​of neighboring peaks sequentially. RF and K DC Peaks with adjacent mass numbers (such as 89) can also be quickly found, thus laying the foundation for rapid mass axis calibration.

[0042] The calibration method for quadrupole power supplies provided in this application can quickly calibrate the initial coefficients of the quadrupole power supply. This calibration method is based on the Matthew equation, establishing a calibration relationship between the voltage and mass number of the quadrupole power supply. An adaptive parameter tuning method is used to obtain the spectrum of the target element. Through the calibration relationship, the spectrum deviating from the target mass number is shifted to the spectral peak of the target mass number in one step. This quickly and accurately approximates the actual initial coefficients of the quadrupole. After obtaining accurate initial coefficients, when performing mass axis calibration, the calibration peak can be quickly obtained. Accurate peak positions can be obtained with only minor adjustments, thus solving the problems of low efficiency, reliance on manual operation, and difficulty in achieving high-precision and automated calibration in existing mass axis calibration methods. Furthermore, this calibration method can calculate the calibration coefficients of neighboring mass numbers based on the calibration coefficients of the currently known mass number, greatly improving calibration efficiency and enabling the calibration of multiple mass numbers in a short time.

[0043] This application also provides an embodiment of a device for calibrating a quadrupole power supply. It should be noted that this application describes the embodiment of the device from two perspectives: one is based on the functional modules, and the other is based on the hardware.

[0044] The present invention also provides an apparatus for quadrupole power supply calibration, applied to performing the above-described method for quadrupole power supply calibration, comprising: The initial correction coefficient acquisition module is used to calculate the initial correction coefficient of the quadrupole power supply based on the ion motion equation of the quadrupole and to establish the initial voltage correction equation; wherein, the initial correction coefficient includes the initial correction coefficient of the radio frequency voltage and the initial correction coefficient of the DC voltage. The spectral data acquisition module is used in a quadrupole mass spectrometer to set the characteristic mass number m0 and the target resolution R, set the pre-scan range for each mass number, set the scanning voltage according to the initial voltage correction equation, perform mass spectrometry data acquisition, and obtain spectral data within the pre-scan range. The preliminary peak localization module is used to preset the initial value of the mass number deviation. Based on the comparison between the resolution in the spectral data and the target resolution, the mass number deviation is dynamically adjusted until a spectral peak with a resolution of R appears in the pre-scan range of each mass number. This spectral peak is the preliminary spectral peak corresponding to the characteristic mass number. The coefficient calculation and update module is used to adjust the resolution error and peak error based on the center mass number of the spectral peak, obtain the correction coefficient of the characteristic mass number m0, and update the initial correction coefficient; iterative updates are performed until the error between the peak center and the characteristic mass number m0 is less than a preset threshold and the resolution is R, and the final correction coefficient is determined. The full mass axis calibration module is used to calibrate the spectral peaks of the entire mass axis based on the final correction coefficients, thus completing the quadrupole power supply calibration.

[0045] The present invention also provides a non-transitory computer-readable storage medium having a computer program stored thereon, characterized in that the computer program, when executed by a processor, implements the method for quadrupole power supply calibration as described above.

[0046] The device embodiments described above are merely illustrative. The units described as separate components may or may not be physically separate. The components shown as units may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the modules can be selected to achieve the purpose of this embodiment according to actual needs. Those skilled in the art can understand and implement this without any creative effort.

[0047] Through the above description of the embodiments, those skilled in the art can clearly understand that each embodiment can be implemented by means of software plus necessary general-purpose hardware platforms, and of course, it can also be implemented by hardware. Based on this understanding, the above technical solutions, in essence or the part that contributes to the prior art, can be embodied in the form of a software product. This computer software product can be stored in a computer-readable storage medium, such as ROM / RAM, magnetic disk, optical disk, etc., and includes several instructions to cause a computer device (which may be a personal computer, server, or network device, etc.) to execute the methods described in the various embodiments or some parts of the embodiments.

[0048] This document uses specific examples to illustrate the principles and implementation methods of the present invention. The descriptions of the above embodiments are only for the purpose of helping to understand the method and core ideas of the present invention. Furthermore, those skilled in the art will recognize that, based on the ideas of the present invention, there will be changes in the specific implementation methods and application scope. Therefore, the content of this specification should not be construed as a limitation of the present invention.

Claims

1. A method for calibrating a quadrupole power supply, characterized in that, Includes the following steps: S1. Based on the ion motion equation of the quadrupole, the initial correction coefficient of the quadrupole power supply is calculated, and the initial voltage correction equation is established; wherein, the initial correction coefficient includes the initial correction coefficient of the radio frequency voltage and the initial correction coefficient of the DC voltage. S2, In the quadrupole mass spectrometer, the characteristic mass number m0 and the target resolution R are set, the pre-scan range for each mass number is set, the scanning voltage is set according to the initial voltage correction equation, mass spectrometry data is acquired, and spectral data within the pre-scan range is obtained; S3, preset the initial value of mass number deviation, and dynamically adjust the mass number deviation according to the comparison between the resolution in the spectral data and the target resolution until a spectral peak with a resolution of R appears in the pre-scan range of each mass number. This spectral peak is the initial spectral peak corresponding to the characteristic mass number. S4. Based on the center mass number of the spectral peak obtained in step S3, adjust the resolution error and peak error to obtain the correction coefficient of the characteristic mass number m0, and update the initial correction coefficient. S5. Repeat steps S3 to S4 until the error between the peak center and the feature mass number m0 is less than the preset threshold and the resolution is R, and determine the final correction coefficient. S6 calibrates the spectral peaks of the entire mass axis based on the final correction coefficients, completing the quadrupole power supply calibration.

2. The method for calibrating a quadrupole power supply according to claim 1, characterized in that, In S1, the initial correction coefficient K of the radio frequency voltage RF0 and the initial correction coefficient K of DC voltage DC0 The calculation was obtained through the Matthew equation, based on the structural dimensions and operating frequency of the quadrupole. The initial voltage correction equation is expressed as: U RF =K RF0 (K RF *m+Δm RF ); U DC =K DC0 (K DC *m+Δm DC ); Among them, U RF For radio frequency voltage, U DC Where is the DC voltage, m is the mass number, and K is the mass number. RF K is the mass number coefficient corresponding to the radio frequency voltage. DC Δm is the mass number coefficient corresponding to the DC voltage. RF Δm represents the mass number deviation corresponding to the radio frequency voltage. DC This represents the mass number deviation corresponding to the DC voltage.

3. The method for calibrating a quadrupole power supply according to claim 1, characterized in that, In S2, the characteristic mass number m0 is the mass number of elements with a signal intensity greater than 2 Mcps in the non-solution state of the quadrupole mass spectrometer under normal instrument operating conditions; the upper and lower limits of the target resolution R are expressed as R0. min R max The pre-scan range is set to m0-5 to m0+5, and the quality range difference is m. range =5.

4. The method for calibrating a quadrupole power supply according to claim 1, characterized in that, In S3, the initial value of the mass number deviation is preset to Δm. DC0 =0, collect data, and observe whether spectral peaks appear in the pre-scan range; The adjustment rule for the mass number deviation is as follows: when the detected resolution is greater than the target resolution R, increase the mass number deviation; when the detected resolution is less than the target resolution R, decrease the mass number deviation, until a spectral peak with resolution R appears in the pre-scan range of each target mass number, with the peak center at m. 01 This spectral peak is the preliminary spectral peak corresponding to the characteristic mass number m0.

5. The method for calibrating a quadrupole power supply according to claim 2, characterized in that, In step S4, the specific algorithm for adjusting the resolution error is as follows: If no spectral peak is detected, adjust the mass number deviation Δm' corresponding to the DC voltage. DC =Δm DC -5. Repeat the acquisition of spectral data until a valid spectral peak appears; If the detected resolution is less than the lower limit R of the target resolution min Then adjust the mass number deviation Δm' corresponding to the DC voltage. DC =Δm DC -(target resolution - actual resolution) * coefficient k1; If the detected resolution is greater than the upper limit R of the target resolution max Then adjust the mass number deviation Δm' corresponding to the DC voltage. DC =Δm DC +(actual resolution - target resolution) * coefficient k2; Here, coefficients k1 and k2 are predefined adjustment gains.

6. The method for calibrating a quadrupole power supply according to claim 5, characterized in that, In S4, the specific algorithm for peak error adjustment is as follows: Calculate the new slope correction factor: K' RF =m 01 *(K RF *m0+Δm RF ) / (m0*m0); K' DC =m 01 *(K DC *m0+Δm DC ) / (m0*m0); And update Δm RF =0;Δm DC =0; Update initial correction coefficients: K' RF0 =K' RF *K RF0 ; K' DC0 =K' DC *K DC0 ; Where, m 01 K' is the peak center of the spectral peak located in step S3; RF K' is the mass number coefficient corresponding to the updated RF voltage. DC K' is the mass number coefficient corresponding to the updated DC voltage. RF0 K' is the updated initial correction factor for the RF voltage. DC0 This is the updated initial correction factor for the DC voltage.

7. The method for calibrating a quadrupole power supply according to claim 6, characterized in that, In step S5, the preset threshold for the error between the peak center and the characteristic mass number m0 is 0.1; when |m 01 When -m0| < 0.1, stop iterative adjustment, where m 01 The peak center of the current spectrum; Determining the final correction coefficients specifically includes: The final correction coefficients for obtaining the characteristic mass number are: K'' RF =(K RF *m0+Δm RF ) / m0; K'' DC =(K DC *m0+Δm DC ) / m0; Obtain the final correction factor for the quadrupole power supply: K'' RF0 =K'' RF *K RF0 ; K'' DC0 =K'' DC *K DC0 ; Among them, K'' RF K'' is the mass number coefficient corresponding to the final RF voltage. DC K'' is the mass number coefficient corresponding to the final DC voltage. RF0 K'' is the initial correction factor for the final RF voltage. DC0 This is the initial correction factor for the final DC voltage.

8. The method for calibrating a quadrupole power supply according to claim 1, characterized in that, In step S6, based on the final correction coefficient of the characteristic mass number, the initial voltage correction equation is substituted into the mass spectrum mass axis to scan the mass spectrum mass axis, find the spectral peaks of the entire mass axis, and obtain the low, medium and high mass number spectral peaks that meet the target resolution and peak error, thereby realizing the spectral peak positioning and calibration of the entire mass axis.

9. An apparatus for calibrating a quadrupole power supply, applied to performing the method for calibrating a quadrupole power supply as described in any one of claims 1-8, characterized in that, include: The initial correction coefficient acquisition module is used to calculate the initial correction coefficient of the quadrupole power supply based on the ion motion equation of the quadrupole and to establish the initial voltage correction equation; wherein, the initial correction coefficient includes the initial correction coefficient of the radio frequency voltage and the initial correction coefficient of the DC voltage. The spectral data acquisition module is used in a quadrupole mass spectrometer to set the characteristic mass number m0 and the target resolution R, set the pre-scan range for each mass number, set the scanning voltage according to the initial voltage correction equation, perform mass spectrometry data acquisition, and obtain spectral data within the pre-scan range. The preliminary peak localization module is used to preset the initial value of the mass number deviation. Based on the comparison between the resolution in the spectral data and the target resolution, the mass number deviation is dynamically adjusted until a spectral peak with a resolution of R appears in the pre-scan range of each mass number. This spectral peak is the preliminary spectral peak corresponding to the characteristic mass number. The coefficient calculation and update module is used to adjust the resolution error and peak error based on the center mass number of the spectral peak, obtain the correction coefficient of the characteristic mass number m0, and update the initial correction coefficient; iterative updates are performed until the error between the peak center and the characteristic mass number m0 is less than a preset threshold and the resolution is R, and the final correction coefficient is determined. The full mass axis calibration module is used to calibrate the spectral peaks of the entire mass axis based on the final correction coefficients, thus completing the quadrupole power supply calibration.

10. A non-transitory computer-readable storage medium having a computer program stored thereon, characterized in that, When the computer program is executed by the processor, it implements the method for quadrupole power supply calibration as described in any one of claims 1 to 8.

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