Mass spectrum automatic tuning method and system and computer readable storage medium

Abstract

The invention relates to a mass spectrum automatic tuning method and system and a computer readable storage medium. The method comprises the following steps: initializing parameters; the repulsion pole voltage is adjusted so that the total ion current intensity can reach the maximum value, and the target repulsion pole voltage is obtained; the focusing lens voltage and the inlet lens voltage are adjusted, so that the abundance ratio of the main characteristic peak to the base peak of the tuning liquid is adjusted to be within the target interval, and the target focusing lens voltage and the target inlet lens voltage are obtained; constructing an objective function based on the half-peak width and the abundance ratio error as independent variables; the radio frequency power supply voltage, the target repulsion pole voltage, the target focusing lens voltage and the target inlet lens voltage are finely adjusted, so that the abundance ratio of all characteristic peaks, water, oxygen and nitrogen of the tuning liquid to the base peak and the half-peak width are in the corresponding target range, and the function value of the target function is minimum. According to the method, coarse adjustment, feature point fine adjustment and inter-cell fine adjustment schemes are adopted, and the difference between devices does not need to be considered; the method is strong in adaptability, does not need to depend on tuning experience of engineers, and is strong in operability and high in tuning efficiency.

Description

An automatic mass spectrometry tuning method, system, and computer-readable storage medium Technical Field

[0001] This invention belongs to the field of analytical detection technology, specifically relating to an automatic mass spectrometry tuning method, system, and computer-readable storage medium. Background Technology

[0002] Gas chromatography-mass spectrometry (GC-MS) is a commonly used method for substance analysis. During its use, to obtain good mass spectrometry data, the parameters of the mass spectrometer are often optimized before sample analysis; this process is called tuning. Tuning mainly involves setting the voltages of various lenses in the ion source, the repulsive electrode voltage, and the electron multiplier voltage to ensure that parameters such as the intensity of characteristic peaks, the intensity ratio between characteristic peaks, and the peak width in the mass spectrum of the tuning solution reach the standard range.

[0003] Existing tuning methods are generally divided into manual tuning and automatic tuning. Manual tuning relies on the tuning experience of senior engineers, who continuously adjust parameters such as the voltage of various lenses in the ion source, the repulsive electrode voltage, and the electron multiplier voltage to obtain relatively optimal values. Currently, automatic tuning typically uses a preset standard substance (such as perfluorotributylamine) for real-time detection, automatically calculates and corrects mass number deviations to ensure accurate mass-to-charge ratio readings; at the same time, it adjusts parameters such as the ion source voltage and electron multiplier gain to maintain high sensitivity and stability and reduce human error.

[0004] However, manual tuning relies on the tuning experience of senior engineers, and fuzzy adjustments may not achieve optimal parameters and are rather blind. In addition, automatic tuning uses algorithms such as reinforcement learning, which do not take into account the differences between devices, and the algorithm is not very adaptable. At the same time, each tuning session takes about half an hour. Summary of the Invention

[0005] Based on the aforementioned shortcomings and deficiencies in the prior art, one of the objectives of this invention is to at least solve one or more of the aforementioned problems in the prior art. In other words, one of the objectives of this invention is to provide an automatic mass spectrometry tuning method, system, and computer-readable storage medium that meets one or more of the aforementioned requirements.

[0006] To achieve the above-mentioned objectives, the present invention adopts the following technical solution: an automatic mass spectrometry tuning method, comprising the following steps: S1, initializing target parameters, including RF power supply voltage, ion source repulsion voltage, focusing lens voltage, inlet lens voltage, electron multiplier voltage, and filament current; S2, adjusting the repulsion voltage to maximize the total ion current intensity, thereby obtaining the corresponding target repulsion voltage; S3, adjusting the focusing lens voltage and inlet lens voltage to adjust the abundance ratio of the main characteristic peak to the base peak of the tuning solution to within the target range, thereby obtaining the corresponding target focusing lens voltage and target inlet lens voltage; wherein, the main characteristic peak is the peak with the largest abundance and a mass number greater than that of the base peak; S4, constructing a target function based on the half-width at half-maximum (HWHM) and abundance ratio error as independent variables; fine-tuning the RF power supply voltage, target repulsion voltage, target focusing lens voltage, and target inlet lens voltage to ensure that the abundance ratio and HWHM of all characteristic peaks, water, oxygen, and nitrogen in the tuning solution are within the corresponding target range and the function value of the target function is minimized.

[0007] As a preferred embodiment, step S2 includes the following steps: S21, fixing the voltage values ​​of the focusing lens voltage and the entrance lens voltage, adjusting the electron multiplier voltage to the initial target voltage, and adjusting the repulsion voltage with a first voltage step size to make the total ion current intensity reach the initial maximum value, thus obtaining the current repulsion voltage; S22, determining whether the initial maximum value is less than a first preset threshold; if yes, proceed to step S23; if no, proceed to step S24; S23, increasing the filament current, and proceeding to step S22; S24, determining whether the initial maximum value is less than a second preset threshold; if yes, proceed to step S25; if no, proceed to step S26; wherein, the second preset threshold is greater than the first preset threshold; S25, increasing the electron multiplier voltage, and proceeding to step S24; S26, adjusting the current repulsion voltage with a second voltage step size within a first deviation range with the current repulsion voltage as the intermediate value, so that the total ion current reaches the maximum value, thus obtaining the target repulsion voltage.

[0008] As a preferred embodiment, the first voltage step size is 10-20V, the second voltage step size is 0.5-1.5V; the first preset threshold is 2.5-3.5V, the second preset threshold is 5-7V; the first deviation range is [V0-α, V0+α], where V0 is the current repulsion voltage and α is 4-8V.

[0009] As a preferred embodiment, step S3 includes the following steps: S31, using the base peak of the tuning liquid corresponding to the target repulsion voltage as 100%, calculate the abundance ratio of the main characteristic peak to the base peak of the tuning liquid; S32, determine whether the abundance ratio of the main characteristic peak to the base peak is within the target range [D-δ, D+δ]; if not, proceed to step S33; if yes, proceed to step S34; where D is the target abundance ratio and δ is the deviation; S33, if the abundance ratio of the main characteristic peak to the base peak is greater than D+2δ, reduce the focusing lens voltage by a first fixed step size until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-δ, D+δ]. If the abundance ratio of the main characteristic peak to the base peak is less than D-2δ, then the inlet lens voltage is increased by a second fixed step until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-2δ, D+δ], and then the process proceeds to step S34; if the abundance ratio of the main characteristic peak to the base peak is less than D-2δ, then the inlet lens voltage is increased by a first fixed step until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-2δ, D+δ], and then the focusing lens voltage is decreased by a second fixed step until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-δ, D+δ], and then the process proceeds to step S34; S34: Output the target focusing lens voltage and the target inlet lens voltage.

[0010] As a preferred embodiment, the first fixed step size is 5 to 10 times the second fixed step size.

[0011] As a preferred embodiment, in step S4, the objective function F is: F = w1 * Y 1 / 2 +w2*Y L +w3*Y H ; where Y 1 / 2 Y represents the maximum error of the half-width at half-maximum, which is the maximum deviation between the half-width at half-maximum of all characteristic peaks and the theoretical target range of the half-width at half-maximum. L Y represents the maximum error of the low-mass-number abundance ratio, which is the maximum deviation of the abundance ratio of all characteristic peaks with mass numbers lower than the main characteristic peak from the base peak and their respective target abundance ratio deviation intervals; H The maximum error of the abundance ratio is the maximum deviation between the abundance ratio of all characteristic peaks with a mass number higher than that of the main characteristic peak and the base peak and their respective target abundance ratio deviation ranges; w1, w2, and w3 are weighting factors, and w1+w2+w3=1.

[0012] As a preferred option, in step S4, a Bayesian optimization algorithm is used to optimize the iterative parameters based on Latin hypercube sampling, so that the abundance ratio of all characteristic peaks of the tuning liquid, water, oxygen and nitrogen to the base peak and the half-peak width are within the corresponding target range and the function value of the objective function is minimized.

[0013] As a preferred embodiment, all characteristic peaks whose mass number is lower than that of the main characteristic peak include the characteristic peak of the tuning liquid and the characteristic peaks of water, oxygen, and nitrogen.

[0014] This invention also provides an automatic mass spectrometry tuning system, applying the automatic mass spectrometry tuning method described in any of the preceding embodiments. The automatic mass spectrometry tuning system includes: an initialization module for initializing target parameters, including RF power supply voltage, ion source repulsion voltage, focusing lens voltage, inlet lens voltage, electron multiplier voltage, and filament current; a parameter adjustment module for adjusting the repulsion voltage to maximize the total ion current intensity, thereby obtaining the corresponding target repulsion voltage; and a module for adjusting the focusing lens voltage and inlet lens voltage to align the main characteristic peak and base peak of the tuning solution. The abundance ratio is adjusted to the target range to obtain the corresponding target focusing lens voltage and target inlet lens voltage; among which, the main characteristic peak is the peak with the largest abundance and a mass number greater than that of the base peak; a construction module is used to construct the objective function based on the half-width at half-maximum and the abundance ratio error as independent variables; a parameter iteration optimization module is used to fine-tune the RF power supply voltage, target repulsion voltage, target focusing lens voltage, and target inlet lens voltage so that the abundance ratio and half-width at half-maximum of all characteristic peaks of the tuning liquid, water, oxygen, and nitrogen are within the corresponding target range and the function value of the objective function is minimized.

[0015] The present invention also provides a computer-readable storage medium storing instructions that, when executed on a computer, cause the computer to perform the mass spectrometry automatic tuning method as described in any of the preceding embodiments.

[0016] Compared with the prior art, the advantages of this invention are: the invention adopts a coarse adjustment, feature point fine adjustment and inter-cell fine adjustment scheme, without considering the differences between devices; it is highly adaptable, does not rely on the tuning experience of engineers, is highly operable, and has high tuning efficiency. Attached Figure Description

[0017] Figure 1 is a schematic diagram of the mass spectrometry system architecture of Embodiment 1 of the present invention; Figure 2 is a trend graph of the relative error change of the target function of the mass spectrometry automatic tuning method of Embodiment 1 of the present invention after multiple tunings; Figure 3 is a tuning report graph of Embodiment 1 of the present invention using perfluorotributylamine as the tuning solution; Figure 4 is a tuning report graph of Embodiment 1 of the present invention using 4-bromofluorobenzene standard solution as the tuning solution. Detailed Implementation

[0018] To more clearly illustrate the embodiments of the present invention, specific implementation methods will be described below with reference to the accompanying drawings. Obviously, the drawings described below are merely some embodiments of the present invention. For those skilled in the art, other drawings and other implementation methods can be obtained based on these drawings without any creative effort.

[0019] Example 1: As shown in Figure 1, the mass spectrometry system of this example includes an RF power supply, a repulsion electrode of the ion source, a focusing lens, an entrance lens, an electron multiplier, a filament, and a quadrupole. The specific principle of mass spectrometry can be found in the prior art, and will not be elaborated here.

[0020] The mass spectrometry automatic tuning method of this embodiment includes the following steps: (1) initializing target parameters; specifically, the target parameters include the radio frequency power supply voltage V. 01 The repulsion voltage V of the ion source 02 Focusing lens voltage V 03 , entrance lens voltage V 04 Electron multiplier voltage V 05 and filament current I 01 .

[0021] (2) Maximize ion efficiency adjustment; specifically, fix the focusing lens voltage V 03 and entrance lens voltage V 04 Adjust the electron multiplier voltage to the first setting value V 05 The repulsion voltage is adjusted in the first step to bring the total ion current intensity to its initial maximum value. The repulsion voltage V at this point is then recorded. 12 The relationship between the initial maximum value and the first and second preset thresholds is determined. The first preset threshold is 1 / 10 of the full-scale value of the total ion current AD sampling signal intensity, typically 2.5–3.5V; the second preset threshold is 1 / 5 of the full-scale value of the total ion current AD sampling signal intensity, typically 5–7V. If the initial maximum value is less than the first preset threshold, it indicates that the ionization degree is too low, and the filament current I needs to be increased. 01 The voltage is adjusted until the initial maximum value is not lower than the first preset threshold. If the initial maximum value is between the first and second preset thresholds, the voltage of the electron multiplier needs to be increased by one level, i.e., the voltage of the electron multiplier needs to be increased so that the initial maximum value is not lower than the second preset threshold. If the initial maximum value is not lower than the second preset threshold, the voltage is adjusted in the second step at [V]. 12 -α,V 12 The repulsion voltage is adjusted internally within +α] to bring the total ion current intensity to its final maximum value. The current repulsion voltage is recorded as the target repulsion voltage V. 22 .

[0022] In this case, α is typically taken as 4 to 8V, the first step length is 10 to 20V, and the second step length is 0.5 to 1.5V.

[0023] The specific execution flow for maximizing ion efficiency adjustment in this embodiment includes the following steps: S21, fixing the voltage values ​​of the focusing lens voltage and the inlet lens voltage, adjusting the electron multiplier voltage to the first level, and adjusting the repulsion voltage by a first step length to make the total ion current intensity reach the initial maximum value, thus obtaining the current repulsion voltage; S22, determining whether the initial maximum value is less than the first preset threshold; if yes, proceed to step S23; if no, proceed to step S24; S23, increasing the filament current, and proceeding to step S22; S24, determining whether the initial maximum value is less than the second preset threshold; if yes, proceed to step S25; if no, proceed to step S26; wherein, the second preset threshold is greater than the first preset threshold; S25, increasing the electron multiplier voltage, and proceeding to step S24; S26, adjusting the current repulsion voltage by a second step length within [V 12 -α,V 12 The variation within +α] causes the total ion current to reach its maximum value, thus obtaining the target repulsion voltage V. 22 .

[0024] (3) Intensity adjustment of characteristic peaks of ion transport; select the peak with the highest abundance corresponding to the tuning solution as the base peak, and use the target repulsion voltage V to deduce the repulsion voltage. 22 The corresponding base peak is taken as 100%; then the main characteristic peak of the tuning fluid is selected, and the focusing lens voltage and the inlet lens voltage are adjusted so that the abundance ratio of the main characteristic peak to the base peak reaches the target value D within the allowable deviation range, i.e., [D-δ, D+δ]. The principle for selecting the main characteristic peak in this embodiment is: select the peak with the largest abundance and a mass number greater than that of the base peak as the main characteristic peak. This embodiment uses a built-in rule base and dynamic adjustment strategy to automatically select the adjustment process as follows: S31, take the base peak of the tuning fluid corresponding to the target repulsion voltage as 100%, and calculate the abundance ratio of the main characteristic peak to the base peak of the tuning fluid; S32, determine whether the abundance ratio of the main characteristic peak to the base peak is within the target range [D-δ, D+δ]; if not, go to step S33; if yes, go to step S34; where D is Target abundance ratio, δ is the deviation; S33, if the abundance ratio of the main characteristic peak to the base peak is greater than D+2δ, then decrease the focusing lens voltage by a first fixed step size until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-δ, D+2δ], then increase the entrance lens voltage by a second fixed step size until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-δ, D+δ], and proceed to step S34; if the abundance ratio of the main characteristic peak to the base peak is less than D-2δ, then increase the entrance lens voltage by a first fixed step size until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-2δ, D+δ], then decrease the focusing lens voltage by a second fixed step size until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-δ, D+δ], and proceed to step S34; S34, output the target focusing lens voltage V. 13 and target entrance lens voltage V 14 .

[0025] The first fixed step size is 5 to 10 times the second fixed step size.

[0026] (4) Quality calibration and resolution adjustment; set an objective function with resolution (in this embodiment, the resolution metric is half-width at half-maximum) and abundance ratio error as independent variables, and set weighting factors. The constructed objective function F is: F=w1*Y 1 / 2 +w2*Y L +w3*Y H ; where Y 1 / 2 Y represents the maximum error of the half-width at half-maximum, which is the maximum deviation between the half-width at half-maximum of all characteristic peaks and the theoretical target range of the half-width at half-maximum. L The maximum error of the low mass number abundance ratio is the maximum deviation of the abundance ratio of all characteristic peaks with mass numbers lower than the main characteristic peak from the base peak and their respective target abundance ratio deviation ranges. Among these, all characteristic peaks with mass numbers lower than the main characteristic peak include the characteristic peaks of the tuning solution and the characteristic peaks of water (mass number 18), oxygen (mass number 32), and nitrogen (mass number 28). H The maximum error of the abundance ratio is the maximum deviation between the abundance ratio of all characteristic peaks with a mass number higher than that of the main characteristic peak and the base peak and their respective target abundance ratio deviation ranges; w1, w2, and w3 are weighting factors, and w1+w2+w3=1.

[0027] Specifically, if the tuning solution is perfluorotributylamine, due to its requirement for full width at half maximum (FWHM), the weighting factor w1 is 0.3, the weighting factor w2 is 0.4, and the weighting factor w3 is 0.3; if the tuning solution is 4-bromofluorobenzene standard solution, since it does not have a FWHM requirement, the weighting factor w1 is 0, the weighting factor w2 is 0.4, and the weighting factor w3 is 0.6.

[0028] (5) Parameter iterative optimization: fine-tune the RF power supply voltage, target repulsion voltage, target focusing lens voltage and target inlet lens voltage so that the abundance ratio of all characteristic peaks of the tuning liquid, water, oxygen and nitrogen to the base peak and the half-width are within the corresponding target range and the function value of the objective function is minimized.

[0029] Specifically, this embodiment employs a Bayesian optimization algorithm, based on Latin hypercube sampling to fine-tune iterative parameter optimization, so that the abundance ratios of all characteristic peaks, water, oxygen, and nitrogen in the tuning liquid to the base peak and the half-peak width are within the corresponding target ranges and the objective function value is minimized.

[0030] The following details the specific parameter iterative optimization process of this embodiment: (a) Based on the above-mentioned RF power supply voltage and the optimized target repulsion voltage, target focusing lens voltage, target inlet lens voltage, and target filament current, the parameter range is set as follows: RF power supply voltage V01 ±20V; Repulsion voltage V 22 ±5V; Focusing lens voltage V 13 ±20V; Inlet lens voltage V 14 ±10V; Filament current I 01 ±8mA; (b) Latin hypercube sampling is used to obtain 8 initial values. The specific process is as follows: First, each parameter is normalized and mapped to the interval [0, 1]. Example: RF power supply voltage: x1 = (actual value - 97) / (156 - 97); repulsion electrode voltage: x2 = (actual value - 15) / (25 - 15); focusing lens voltage: x3 = (actual value - 80) / (120 - 80); filament current: x4 = (actual value - 2.8) / (3.5 - 2.8); entrance lens voltage: x5 = (actual value - 45) / (65 - 45); Then, equal-width intervals are constructed for each parameter, and 5 random permutations are generated for each parameter. Example: [0, 0.2], [0.2, 0.4], [0.4, 0.6], [0.6, 0.8], [0.8, 1.0]; Random sampling is performed in each corresponding interval to generate a set of random parameters and map them to the actual voltage range; Example: RF power supply voltage: 97 + 0.25 × 20 = 102; Repulsion voltage: 15 + 0.52 × 10 = 20.2; Focusing lens voltage: 80 + 0.31 × 40 = 92.4; Filament current: 2.8 + 0.87 × 0.7 = 3.41; Inlet lens voltage: 45 + 0.15 × 20 = 48.0; Using the Bayesian optimization algorithm, based on Latin hypercube sampling fine-tuning iterative parameter optimization, the RF power supply voltage, ion source repulsion voltage, focusing lens voltage, inlet lens voltage, and filament current are optimized so that the ratio of the abundance of all characteristic peaks of the tuning liquid, water, oxygen, and nitrogen to the abundance of the base peak (i.e., abundance ratio) and the half-width of the peak are all within the corresponding target range.

[0031] Based on the above-described automatic mass spectrometry tuning method, the automatic mass spectrometry tuning system of this embodiment includes the following functional modules: an initialization module, a parameter adjustment module, a construction module, and a parameter iteration optimization module. The initialization module is used to initialize target parameters, including the RF power supply voltage, the repulsion voltage of the ion source, the focusing lens voltage, the inlet lens voltage, the electron multiplier voltage, and the filament current. The parameter adjustment module is used to adjust the repulsion voltage to maximize the total ion current intensity, thereby obtaining the corresponding target repulsion voltage. The parameter adjustment module is also used to adjust the focusing lens voltage and the inlet lens voltage to adjust the abundance ratio of the main characteristic peak to the base peak of the tuning solution to within the target range, thereby obtaining the corresponding target focusing lens voltage and target inlet lens voltage. The construction module is used to construct an objective function based on the full width at half maximum (FWHM) and abundance ratio error as independent variables. The parameter iteration optimization module is used to fine-tune the RF power supply voltage, the target repulsion voltage, the target focusing lens voltage, and the target inlet lens voltage to ensure that the abundance ratio and FWHM of all characteristic peaks, water, oxygen, and nitrogen in the tuning solution are within the corresponding target range and the objective function value is minimized.

[0032] The specific processing procedures of the above functional modules can be found in the detailed description of the above-mentioned automatic mass spectrometry tuning method, and will not be repeated here.

[0033] This embodiment also provides a computer-readable storage medium storing instructions. When the instructions are executed on a computer, the computer performs the above-described automatic mass spectrometry tuning method, thereby realizing intelligent automatic mass spectrometry tuning.

[0034] Using the above-described automatic mass spectrometry tuning method of this embodiment, multiple tunings were performed. The trend of the relative error of the objective function is shown in Figure 2. After about 0.2 hours (i.e., about 12 minutes), the relative error of the objective function has stabilized, and the automatic mass spectrometry tuning is completed.

[0035] The automatic mass spectrometry tuning method of this embodiment is applied to specific practical applications, specifically for automatic mass spectrometry tuning with perfluorotributylamine standard solution and 4-bromofluorobenzene standard solution as the tuning solution, as follows: I. Tuning solution is perfluorotributylamine standard solution; as shown in Table 1, the initialization target parameters are: Table 1 Initialization target parameters As shown in Figure 3, the mass spectrum obtained using the above-described automatic mass spectrometry tuning method completes the automatic mass spectrometry tuning. The final target parameters are shown in Table 2. Table 2: Target parameters after tuning. As shown in Table 3, the mass number, abundance, abundance ratio relative to the base peak (mass number 69), and half-peak width of each characteristic peak corresponding to the target parameters after tuning are all within the corresponding abundance ratio deviation range and the half-peak width is within the acceptable range.

[0036] Table 3. Characteristic peaks and full width at half maximum (FWHM) corresponding to the target parameters after tuning. 2. The tuning solution is 4-bromofluorobenzene standard solution; as shown in Table 4, these are the initialization target parameters; Table 4 Initialization Target Parameters As shown in Figure 4, the mass spectrum obtained by the above-mentioned automatic mass spectrometry tuning method has been completed. The final target parameters are shown in Table 5.

[0037] Table 5 Target parameters for tuning completion As shown in Table 6, the mass number, abundance, and abundance ratio relative to the base peak (mass number of 95) or the main characteristic peak (mass number of 174) of each characteristic peak corresponding to the target parameters after tuning are all within the corresponding abundance ratio deviation range.

[0038] Table 6. Characteristic peaks corresponding to the target parameters after tuning. Among them, ① the abundance ratio tolerance is calculated by the abundance and the abundance ratio relative to the base peak (mass number of 95); ② the abundance ratio tolerance is calculated by the abundance and the abundance ratio relative to the main characteristic peak (mass number of 174).

[0039] The above description is merely a detailed explanation of preferred embodiments and principles of the present invention. For those skilled in the art, there may be changes in specific implementation methods based on the ideas provided by the present invention, and these changes should also be considered within the scope of protection of the present invention.

Claims

1. An automatic mass spectrometry tuning method, characterized in that, Includes the following steps: S1. Initialize target parameters, including RF power supply voltage, ion source repulsion voltage, focusing lens voltage, inlet lens voltage, electron multiplier voltage, and filament current. S2. Adjust the repulsion voltage to maximize the total ion current intensity, obtaining the corresponding target repulsion voltage. S3. Adjust the focusing lens voltage and the inlet lens voltage to adjust the abundance ratio of the main characteristic peak to the base peak of the tuning solution to within the target range, obtaining the corresponding target focusing lens voltage and target inlet lens voltage. The main characteristic peak is the peak with the highest abundance and a mass number greater than the base peak. S4. Construct an objective function based on the full width at half maximum (FWHM) and abundance ratio error as independent variables. Fine-tune the RF power supply voltage, target repulsion voltage, target focusing lens voltage, and target inlet lens voltage to ensure that the abundance ratio and FWHM of all characteristic peaks, water, oxygen, and nitrogen in the tuning solution are within the corresponding target range and that the objective function value is minimized.

2. The automatic mass spectrometry tuning method according to claim 1, characterized in that, Step S2 includes the following steps: S21, fixing the voltage values ​​of the focusing lens voltage and the inlet lens voltage, adjusting the electron multiplier voltage to the initial target voltage, and adjusting the repulsion voltage with a first voltage step size to make the total ion current intensity reach the initial maximum value, thus obtaining the current repulsion voltage; S22, determining whether the initial maximum value is less than a first preset threshold; if yes, proceed to step S23; if no, proceed to step S24; S23, increasing the filament current, and proceeding to step S22; S24, determining whether the initial maximum value is less than a second preset threshold; if yes, proceed to step S25; if no, proceed to step S26; wherein, the second preset threshold is greater than the first preset threshold; S25, increasing the electron multiplier voltage, and proceeding to step S24; S26, adjusting the current repulsion voltage with a second voltage step size within a first deviation range with the current repulsion voltage as the intermediate value, so that the total ion current reaches the maximum value, thus obtaining the target repulsion voltage.

3. The automatic mass spectrometry tuning method according to claim 2, characterized in that, The first voltage step size is 10-20V, and the second voltage step size is 0.5-1.5V; the first preset threshold is 2.5-3.5V, and the second preset threshold is 5-7V; the first deviation range is [V0-α, V0+α], where V0 is the current repulsion voltage and α is 4-8V.

4. The automatic mass spectrometry tuning method according to claim 1, characterized in that, Step S3 includes the following steps: S31, using the base peak of the tuning liquid corresponding to the target repulsion voltage as 100%, calculate the abundance ratio of the main characteristic peak to the base peak of the tuning liquid; S32, determine whether the abundance ratio of the main characteristic peak to the base peak is within the target range [D-δ, D+δ]; if not, proceed to step S33; if yes, proceed to step S34; where D is the target abundance ratio and δ is the deviation; S33, if the abundance ratio of the main characteristic peak to the base peak is greater than D+2δ, reduce the focusing lens voltage by a first fixed step size until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-δ, D+δ]. +2δ], then increase the inlet lens voltage with a second fixed step size until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-δ, D+δ], then proceed to step S34; if the abundance ratio of the main characteristic peak to the base peak is less than D-2δ, then increase the inlet lens voltage with a first fixed step size until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-2δ, D+δ], then decrease the focusing lens voltage with a second fixed step size until the abundance ratio of the main characteristic peak to the base peak is adjusted to [D-δ, D+δ], then proceed to step S34; S34, output the target focusing lens voltage and the target inlet lens voltage.

5. The automatic mass spectrometry tuning method according to claim 4, characterized in that, The first fixed step size is 5 to 10 times the second fixed step size.

6. The automatic mass spectrometry tuning method according to claim 1, characterized in that, In step S4, the objective function F is: F = w1 * Y 1 / 2 +w2*Y L +w3*Y H ; where Y 1 / 2 Y represents the maximum error of the half-width at half-maximum, which is the maximum deviation between the half-width at half-maximum of all characteristic peaks and the theoretical target range of the half-width at half-maximum. L Y represents the maximum error of the low-mass-number abundance ratio, which is the maximum deviation of the abundance ratio of all characteristic peaks with mass numbers lower than the main characteristic peak from the base peak and their respective target abundance ratio deviation intervals; H The maximum error of the abundance ratio is the maximum deviation between the abundance ratio of all characteristic peaks with a mass number higher than that of the main characteristic peak and the base peak and their respective target abundance ratio deviation ranges; w1, w2, and w3 are weighting factors, and w1+w2+w3=1.

7. The automatic mass spectrometry tuning method according to claim 6, characterized in that, In step S4, a Bayesian optimization algorithm is used to optimize the iterative parameters based on Latin hypercube sampling, so that the abundance ratio of all characteristic peaks of the tuning liquid, water, oxygen and nitrogen to the base peak and the half-peak width are within the corresponding target range and the function value of the objective function is minimized.

8. The automatic mass spectrometry tuning method according to claim 6, characterized in that, All characteristic peaks whose mass number is lower than that of the main characteristic peak include the characteristic peak of the tuning liquid, as well as the characteristic peaks of water, oxygen, and nitrogen.

9. An automatic mass spectrometry tuning system, employing the automatic mass spectrometry tuning method as described in any one of claims 1-8, characterized in that, The automatic mass spectrometry tuning system includes: an initialization module for initializing target parameters, including RF power supply voltage, ion source repulsion voltage, focusing lens voltage, inlet lens voltage, electron multiplier voltage, and filament current; a parameter adjustment module for adjusting the repulsion voltage to maximize the total ion current intensity, thus obtaining the corresponding target repulsion voltage; and for adjusting the focusing lens voltage and inlet lens voltage to adjust the abundance ratio of the main characteristic peak to the base peak of the tuning solution to within the target range, thus obtaining the corresponding target focusing lens voltage and target inlet lens voltage; wherein the main characteristic peak is the peak with the highest abundance and a mass number greater than that of the base peak; a construction module for constructing a target function based on the full width at half maximum (FWHM) and abundance ratio error as independent variables; and a parameter iterative optimization module for fine-tuning the RF power supply voltage, target repulsion voltage, target focusing lens voltage, and target inlet lens voltage to ensure that the abundance ratios and FWHMs of all characteristic peaks, water, oxygen, and nitrogen in the tuning solution are within the corresponding target ranges and that the function value of the target function is minimized.

10. A computer-readable storage medium storing instructions therein, characterized in that, When the instructions are executed on a computer, the computer performs the mass spectrometry automatic tuning method as described in any one of claims 1-8.

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