Ion trap mass spectrometer target ion isolation method, device, server and medium

Abstract

The application discloses a target ion isolation method and device of an ion trap mass spectrometer, a server and a medium, and belongs to the technical field of target ion isolation. The method comprises the following steps: determining an overall working frequency band, deducting a notched frequency band matched with target ions to obtain an excitable frequency band, and dividing the excitable frequency band into a neighborhood channel and a conventional channel; calculating the total number of the conventional channels, the bandwidth and the number of high-frequency and low-frequency conventional channels according to the frequency band boundary, the number of the neighborhood channels and the single-channel bandwidth, and allocating the channel number to an integer; determining the amplitude parameters of the high-frequency and low-frequency neighborhood channels respectively according to a reference amplitude parameter and the calculated bandwidth. The scanning direction, the initial phase and the step of each channel are configured, the control parameters of the conventional and neighborhood channels are generated, the excitation signals are superimposed to form a composite sweeping waveform applied to the ion trap, and the target ion isolation is realized. Through the frequency band division, the parameter conversion and the multi-channel excitation superposition output, the accurate isolation of the target ion in the ion trap is realized.

Description

Technical Field

[0001] This invention relates to the field of target ion isolation technology, and in particular to a target ion isolation method, apparatus, server, and medium for an ion trap mass spectrometer. Background Technology

[0002] Mass spectrometry is widely used due to its high sensitivity and selectivity, but its detection performance is limited by factors such as ion isolation. In tandem mass spectrometry, analyzers such as ion traps, when subjected to complex matrices or high-throughput injection, suffer from space charge effects caused by the accumulation of non-target ions, which weaken isolation resolution and detection sensitivity. Therefore, it is urgent to improve the timing coordination between isolation and injection, as well as the ability to quickly switch parameters online, while ensuring selectivity.

[0003] Existing broadband excitation waveform schemes are mainly divided into two categories: inverse Fourier transform (IFT) methods and frequency scanning methods. IFT methods, such as SWIFT, can obtain steep frequency domain boundaries, while Grid-SWIFT further enables simultaneous sample introduction and isolation for continuous enrichment of target ions. Frequency scanning methods offer strong real-time performance and can directly generate waveforms within the mass spectrometry control system. SAM-SFM optimizes spectral leakage through amplitude-frequency modulation.

[0004] However, among existing broadband excitation waveform methods, the inverse Fourier transform method relies on complex pre-computation and upper computer command, making it difficult to meet real-time requirements. The frequency scanning method has to widen the isolation window and sacrifice resolution due to spectral leakage. Even with amplitude-frequency modulation optimization, it is still impossible to simultaneously achieve ion isolation and notch edge spectral leakage suppression during the sample introduction process. As a result, existing technologies cannot simultaneously achieve high real-time performance, simultaneous sample introduction and isolation, and notch spectral leakage suppression. Summary of the Invention

[0005] This invention provides a target ion isolation method, device, server, and medium for an ion trap mass spectrometer, to solve the technical problem that existing technologies struggle to achieve real-time and online side-injection isolation while suppressing notch spectral leakage and ensuring ion isolation resolution.

[0006] In a first aspect, embodiments of the present invention provide a method for target ion isolation in an ion trap mass spectrometer, comprising: The overall operating frequency band is determined, and the notch frequency band matching the target ion is subtracted from the overall operating frequency band to obtain the excitable frequency band. The excitable frequency band is divided into neighborhood channels and regular channels. The neighborhood channels include low-frequency neighborhood channels and high-frequency neighborhood channels, and the regular channels include low-frequency regular channels and high-frequency regular channels. The number of channels in the excitable frequency band, the number of channels in the low-frequency neighborhood channels, the number of channels in the high-frequency neighborhood channels, and the single-channel bandwidth of the neighborhood channels are determined. The number of channels in the regular channels is calculated. The bandwidth of the high-frequency conventional channel is calculated based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch band, the number of channels in the high-frequency neighboring channel, and the bandwidth of a single channel in the neighboring channel; the bandwidth of the low-frequency conventional channel is calculated based on the low-frequency boundary of the notch band, the number of channels in the low-frequency neighboring channel, the bandwidth of a single channel in the neighboring channel, and the lowest frequency of the overall operating frequency band. The number of conventional channels is allocated and rounded according to the ratio of high-frequency conventional channel bandwidth to low-frequency conventional channel bandwidth to obtain the number of high-frequency conventional channels and low-frequency conventional channels. The single-channel bandwidth of high-frequency conventional channels and low-frequency conventional channels is then calculated. The reference amplitude parameter of the conventional channel is determined. Based on the reference amplitude parameter, the single-channel bandwidth of high-frequency conventional channels and low-frequency conventional channels, the amplitude parameters corresponding to the high-frequency neighboring channels and low-frequency neighboring channels are calculated respectively. Configure the sweep direction flag, initial phase and step parameters for the neighboring channel and the normal channel respectively. Generate the control parameters of the normal channel based on the single-channel bandwidth of the high-frequency normal channel, the single-channel bandwidth of the low-frequency normal channel and the reference amplitude parameters. Generate the control parameters of the neighboring channel based on the single-channel bandwidth of the neighboring channel and the amplitude parameters corresponding to the low-frequency neighboring channel and the high-frequency neighboring channel. Based on the control parameters of the neighboring channel and the control parameters of the conventional channel, excitation signals for the neighboring channel and the conventional channel are generated and superimposed to form a composite frequency sweep excitation waveform. The composite frequency sweep excitation waveform is then applied to the ion trap to isolate the target ion in the ion trap mass spectrometer.

[0007] Secondly, embodiments of the present invention also provide a target ion isolation device for an ion trap mass spectrometer, comprising: The module for calculating the number of channels in the conventional channels is used to determine the overall operating frequency band, subtract the notch frequency band matching the target ion from the overall operating frequency band to obtain the excitable frequency band, and divide the excitable frequency band into neighborhood channels and conventional channels. The neighborhood channels include low-frequency neighborhood channels and high-frequency neighborhood channels, and the conventional channels include low-frequency conventional channels and high-frequency conventional channels. The module determines the number of channels in the excitable frequency band, the number of channels in the low-frequency neighborhood channels, the number of channels in the high-frequency neighborhood channels, and the single-channel bandwidth of the neighborhood channels, and calculates the number of channels in the conventional channels. The conventional channel bandwidth calculation module is used to calculate the high-frequency conventional channel bandwidth based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch band, the number of channels in the high-frequency neighboring channels, and the single-channel bandwidth of the neighboring channels; and to calculate the low-frequency conventional channel bandwidth based on the low-frequency boundary of the notch band, the number of channels in the low-frequency neighboring channels, the single-channel bandwidth of the neighboring channels, and the lowest frequency of the overall operating frequency band. The neighborhood channel amplitude parameter calculation module is used to allocate and round the number of regular channels according to the ratio of high-frequency regular channel bandwidth to low-frequency regular channel bandwidth to obtain the number of high-frequency regular channels and low-frequency regular channels, and calculate the single-channel bandwidth of high-frequency regular channels and low-frequency regular channels; determine the reference amplitude parameter of the regular channels, and calculate the amplitude parameters corresponding to the high-frequency and low-frequency neighborhood channels based on the reference amplitude parameter, the single-channel bandwidth of high-frequency regular channels and the single-channel bandwidth of low-frequency regular channels respectively; The control parameter generation module is used to configure the sweep direction flag, initial phase and step parameters for the neighboring channel and the regular channel respectively, and generate the control parameters for the regular channel based on the single-channel bandwidth of the high-frequency regular channel, the single-channel bandwidth of the low-frequency regular channel and the reference amplitude parameter. It also generates the control parameters for the neighboring channel based on the single-channel bandwidth of the neighboring channel and the amplitude parameters corresponding to the low-frequency neighboring channel and the high-frequency neighboring channel. The target ion isolation module is used to generate excitation signals for the neighboring channel and the conventional channel respectively based on the control parameters of the neighboring channel and the control parameters of the conventional channel, and superimpose them to form a composite frequency sweep excitation waveform. The composite frequency sweep excitation waveform is then applied to the ion trap to perform target ion isolation in the ion trap mass spectrometer.

[0008] Thirdly, embodiments of the present invention also provide a server, comprising: One or more processors; Storage device for storing one or more programs; When the one or more programs are executed by the one or more processors, the one or more processors implement the target ion isolation method for the ion trap mass spectrometer provided in the above embodiments.

[0009] Fourthly, embodiments of the present invention also provide a medium containing computer-executable instructions, which, when executed by a computer processor, are used to perform the target ion isolation method of the ion trap mass spectrometer provided in the above embodiments.

[0010] The target ion isolation method, apparatus, server, and medium of the ion trap mass spectrometer provided in this invention determine the overall operating frequency band. The notch frequency band matching the target ion is subtracted from the overall operating frequency band to obtain the excitable frequency band. The excitable frequency band is divided into neighborhood channels and regular channels. The neighborhood channels include low-frequency neighborhood channels and high-frequency neighborhood channels, and the regular channels include low-frequency regular channels and high-frequency regular channels. The number of channels in the excitable frequency band, the number of low-frequency neighborhood channels, the number of high-frequency neighborhood channels, and the single-channel bandwidth of the neighborhood channels are determined. The number of regular channels is calculated. The bandwidth of the high-frequency regular channels is calculated based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch frequency band, the number of high-frequency neighborhood channels, and the single-channel bandwidth of the neighborhood channels. The bandwidth of the low-frequency regular channels is calculated based on the low-frequency boundary of the notch frequency band, the number of low-frequency neighborhood channels, the single-channel bandwidth of the neighborhood channels, and the lowest frequency of the overall operating frequency band. The number of regular channels is adjusted according to the ratio of the high-frequency regular channel bandwidth to the low-frequency regular channel bandwidth. The number of high-frequency and low-frequency conventional channels is obtained by allocating and rounding, and the single-channel bandwidth of the high-frequency and low-frequency conventional channels is calculated. The reference amplitude parameter of the conventional channels is determined. Based on the reference amplitude parameter, the single-channel bandwidth of the high-frequency and low-frequency conventional channels, the amplitude parameters corresponding to the high-frequency and low-frequency neighboring channels are calculated respectively. The sweep direction flag, initial phase, and step parameters are configured for both the neighboring and conventional channels. Control parameters for the conventional channels are generated based on the single-channel bandwidth of the high-frequency and low-frequency conventional channels and the reference amplitude parameter. Control parameters for the neighboring channels are generated based on the single-channel bandwidth of the neighboring channels and the amplitude parameters corresponding to the low-frequency and high-frequency neighboring channels. Excitation signals for the neighboring and conventional channels are generated and superimposed to form a composite sweep excitation waveform. This composite sweep excitation waveform is applied to the ion trap for target ion isolation in the ion trap mass spectrometer. By partitioning the neighboring and conventional channels and configuring the excitation amplitude differently, a composite excitation waveform is synthesized, achieving notch edge leakage suppression and efficient ion isolation. Attached Figure Description

[0011] The accompanying drawings, which form part of this invention, are used to provide a further understanding of the invention. The illustrative embodiments of the invention and their descriptions are used to explain the invention and do not constitute an improper limitation of the invention.

[0012] Figure 1 This is a flowchart of the target ion isolation method for the ion trap mass spectrometer provided in Embodiment 1 of the present invention; Figure 2 This is a schematic diagram of the channel arrangement division of a single notch frequency band in the target ion isolation method of the ion trap mass spectrometer provided in Embodiment 1 of the present invention. Figure 3This is a flowchart illustrating the generation of conventional and neighborhood channel control parameters for the target ion isolation method of the ion trap mass spectrometer provided in Embodiment 1 of the present invention. Figure 4 This is a schematic diagram of the mixed sample full-spectrum mass spectrometry of the target ion isolation method of the ion trap mass spectrometer provided in Embodiment 1 of the present invention; Figure 5 This is a schematic diagram of the target ion mass spectrometry after composite frequency sweep isolation of the target ion isolation method of the ion trap mass spectrometer provided in Embodiment 1 of the present invention; Figure 6 This is a schematic diagram of the channel arrangement and division of multiple notch frequency bands in the target ion isolation method of the ion trap mass spectrometer provided in Embodiment 1 of the present invention. Figure 7 This is a structural diagram of the target ion isolation device of the ion trap mass spectrometer provided in Embodiment 2 of the present invention; Figure 8 This is a structural diagram of the server provided in Embodiment 3 of the present invention. Detailed Implementation

[0013] The present invention will now be described in further detail with reference to the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are merely illustrative of the invention and not intended to limit it. Furthermore, it should be noted that, for ease of description, the accompanying drawings show only the parts relevant to the present invention, and not all of the structures.

[0014] Example 1 Figure 1 This is a flowchart of the target ion isolation method for an ion trap mass spectrometer provided in Embodiment 1 of the present invention. This embodiment is applicable to application scenarios where target ion screening and isolation are carried out simultaneously with sample introduction in an ion trap mass spectrometer, and specifically includes the following steps: Step 110: Determine the overall operating frequency band. Subtract the notch frequency band matching the target ion from the overall operating frequency band to obtain the excitable frequency band. Divide the excitable frequency band into neighborhood channels and regular channels. The neighborhood channels include low-frequency neighborhood channels and high-frequency neighborhood channels. The regular channels include low-frequency regular channels and high-frequency regular channels. Determine the number of channels in the excitable frequency band, the number of channels in the low-frequency neighborhood channels, the number of channels in the high-frequency neighborhood channels, and the single-channel bandwidth of the neighborhood channels. Calculate the number of channels in the regular channels.

[0015] The overall operating frequency band is the full frequency range available for excitation, defined by the mechanical structure of the ion trap and the electrical parameters of the radio frequency drive. It represents the upper and lower limits of the frequency values ​​for the ion isolation excitation signal. The notch band is a prohibited excitation band for matching the mass-to-charge ratio of the target ions. Applying an alternating electric field in this band will disturb the target ions, causing them to eject from the trap. The excitable frequency band consists of two independent frequency domains remaining after removing the notch band from the overall operating frequency band. These include a low-frequency excitable range and a high-frequency excitable range, and represent the effective frequency range for subsequent excitation and removal of non-target ions.

[0016] If the isolation excitation fully covers the entire operating frequency band, the target ions corresponding to the notch frequency band will be excited and lost, significantly reducing the number of ions to be measured. By pre-removing the notch region dedicated to the target ions from the entire frequency band, the target ions can be avoided from being bombarded by the electric field in the frequency domain. At the same time, two independent usable frequency domains, high and low frequencies, are separated, providing accurate frequency domain boundaries for subsequent division of neighboring channels and regular channels.

[0017] Optionally, when configuring a single isolation notch, the overall operating frequency band is calibrated based on the inner diameter of the ion trap ring electrode, the RF drive amplitude, and the frequency parameters. , Then, based on the mass-to-charge ratio of the target ion, the isolation notch range is calculated to determine the [specific range]. , ,satisfy .exist - Remove from the overall frequency band - The notch frequency band is used to ultimately obtain the excitable frequency band, including the low-frequency excitable frequency band. and high-frequency excitation band The frequency band clipping method can precisely shield the frequency corresponding to the target ion, effectively preventing the accidental loss of the target ion during the isolation process. The high and low frequency excitation bands obtained by segmentation provide reference frequency domain data for subsequent channel division and parameter configuration of each channel.

[0018] The edges of the notch are prone to spectral leakage, and a uniform bandwidth full-band channel cannot specifically suppress leakage interference. Deploying a separate neighboring channel in the vicinity of the notch and a conventional channel at a more distant location can achieve fine-grained frequency domain control around the notch. Alternatively, such as... Figure 2 As shown, the partitioning is performed by setting up neighboring channels on both sides of the notch band and setting up regular channels at locations far from the notch band. On the low-frequency side, the neighboring channels extend from the low-frequency boundary of the notch band. They are arranged sequentially towards lower frequencies, occupying the frequency band of 85kHz to 100kHz. On the high-frequency side, the neighboring channels extend from the high-frequency boundary of the notch band. The channels are arranged sequentially towards higher frequencies, occupying the frequency band from 120kHz to 135kHz. This partitioning method follows the core principle of differentiated frequency sweeping in the notch neighborhood, refining the sweeping channels only near the notch band boundary without changing the position and width of the notch band itself. Furthermore, the single-channel sweeping bandwidth of the neighborhood channels is no greater than the single-channel bandwidth of the conventional channels far from the notch band. Ultimately, the remaining frequency bands far from the notch band on the low-frequency side [20kHz, 85kHz] and the remaining frequency bands on the high-frequency side [135kHz, 200kHz] are all covered by conventional channels, completing the frequency band splitting between the neighborhood channels and the conventional channels. By partitioning the channels near and far, the problem of spectral leakage at the notch edge can be significantly suppressed, reducing abnormal excitation losses of target ions. The partitioned structure supports subsequent channel-level amplitude modulation, ensuring the retention of target ions while efficiently driving away non-target ions.

[0019] A channel is an independent frequency domain unit obtained by splitting an excitable frequency band, and the bandwidth of a single channel represents the width of the frequency range occupied by a single channel. The number of channels in an excitable frequency band is pre-limited by the system's computing power and hardware resources, while the number of neighboring channels and the bandwidth of a single neighboring channel are flexibly configured according to the target isolation resolution. For example, the system pre-determines the number of channels in an excitable frequency band based on hardware resources. Depending on the isolation resolution requirements, the number of channels in the low-frequency neighborhood can be optionally set. Number of high-frequency neighborhood channels And determine the single-channel bandwidth of the neighboring channel. kHz. According to the formula Calculate the number of channels in the regular channel and substitute the values ​​to get... By relying on quantitative calculation formulas to quickly allocate channel resources, the number of neighborhood and regular channels is divided under the constraint of the total number of channels in the system. Through the controllable number of neighborhood channels and narrow bandwidth configuration, the frequency domain of the notch edge is precisely refined, thereby reducing the spectral leakage at the notch edge from the channel architecture level.

[0020] Step 120: Calculate the bandwidth of the high-frequency conventional channel based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch band, the number of channels in the high-frequency neighboring channel, and the bandwidth of a single channel in the neighboring channel; calculate the bandwidth of the low-frequency conventional channel based on the low-frequency boundary of the notch band, the number of channels in the low-frequency neighboring channel, the bandwidth of a single channel in the neighboring channel, and the lowest frequency of the overall operating frequency band.

[0021] Neighboring channels pre-occupy fixed frequency intervals on both sides of the notch band. Only by removing the bandwidth occupied by all neighboring channels from the total sweepable high and low frequency bands can the complete total bandwidth allocated to the regular channels be obtained. For example, the bandwidth of the low-frequency regular channel is obtained by subtracting the bandwidth occupied by all low-frequency neighboring channels from the total bandwidth of the low-frequency excitable band, and the bandwidth of the high-frequency regular channel is obtained by subtracting the bandwidth occupied by all high-frequency neighboring channels from the total bandwidth of the high-frequency excitable band. These are calculated according to the formulas... and The calculation yielded that, This is the highest frequency in the overall operating frequency band. This represents the high-frequency boundary of the notch band. This represents the number of channels in the high-frequency neighborhood. For the single-channel bandwidth of the neighboring channel, For high-frequency conventional channel bandwidth, This represents the low-frequency boundary of the notch band. This represents the number of channels in the low-frequency neighborhood. This is the lowest frequency in the overall operating frequency band. This is the bandwidth for low-frequency conventional channels. Optionally, it will... , , , , , and Substituting kHz into the formula yields the result. , In the corresponding frequency bands, the five neighboring channels for low frequency are arranged from 100kHz to the left, occupying a total of 15kHz and covering 85kHz to 100kHz. The remaining 20kHz to 85kHz, a total of 65kHz, are used as regular low frequency channels. The five neighboring channels for high frequency are arranged from 120kHz to the right, occupying a total of 15kHz and covering 120kHz to 135kHz. The remaining 135kHz to 200kHz, a total of 65kHz, are used as regular high frequency channels.

[0022] The calculation method in step 120 accurately separates the neighboring and conventional frequency domain resources, achieving a frequency band layout that is refined for near-neighbor narrowband and widened for far-end conventional bandwidth. The calculated total conventional bandwidth provides reliable data for subsequent equalization of individual conventional channels and solving for the upper and lower boundaries and center frequencies of the channels.

[0023] Step 130: Allocate and round the number of conventional channels according to the ratio of high-frequency conventional channel bandwidth to low-frequency conventional channel bandwidth to obtain the number of high-frequency conventional channels and low-frequency conventional channels, and calculate the single-channel bandwidth of high-frequency conventional channels and low-frequency conventional channels; determine the reference amplitude parameter of conventional channels, and calculate the amplitude parameters corresponding to high-frequency neighboring channels and low-frequency neighboring channels based on the reference amplitude parameter, the single-channel bandwidth of high-frequency conventional channels and the single-channel bandwidth of low-frequency conventional channels.

[0024] After obtaining the bandwidth and number of conventional channels for high and low frequencies, the number of channels can be split according to the bandwidth ratio. This can achieve a match between the number of channels and the available frequency domain size, ensuring that the bandwidth of a single conventional channel is uniform and avoiding the problems of redundancy or overly dense arrangement of channels on one side of the frequency band.

[0025] For example, the number of channels in the conventional channels is split using the ratio of the bandwidth of high-frequency and low-frequency conventional channels as the weight, first relying on the formula ,in, For high-frequency conventional channel bandwidth, For low-frequency conventional channel bandwidth, This refers to the number of channels in the regular channel. For the floor operation, The number of channels in the high-frequency conventional channel is obtained by rounding down, and then... The difference operation yields the number of low-frequency conventional channels; optionally, the total number of conventional channels. High-frequency conventional channel bandwidth Low-frequency conventional channel bandwidth Substituting, we can get , That is, there are 20 channels each for high-frequency and low-frequency conventional channels, and the bandwidth of a single channel in the neighboring area is... When changes cause alterations to the available bandwidth, the allocation method can be recalculated to ensure complete frequency domain coverage. Allocating channels proportionally to bandwidth ensures consistent density in the frequency domain arrangement of high and low frequency channels, guaranteeing uniformity in the excitation and removal of non-target ions. The dynamic channel reallocation mechanism adapts to parameter adjustments for different isolation resolutions, enhancing the versatility of this isolation scheme.

[0026] The bandwidth of a single channel is obtained by dividing the total bandwidth of one side by the corresponding number of channels. This determines the frequency span of each conventional channel, which is essential for subsequent calculations of the start and end frequencies of each conventional channel and configuration of the excitation waveform. Adding a condition that the number of channels is greater than 0 avoids division-by-zero errors and improves the stability of the algorithm. For example, only when the number of conventional channels on the corresponding side is greater than 0 is the bandwidth of that side's conventional channels divided by the number of channels on that side to obtain the single-channel bandwidth. Optionally, the total bandwidth of the high-frequency conventional channels... High-frequency conventional channel number Low-frequency conventional total bandwidth Low-frequency conventional channel number The number of channels on both sides is greater than 0, satisfying the computational conditions. The bandwidth of a single high-frequency conventional channel is... The bandwidth of a single low-frequency conventional channel is Maintaining consistent bandwidth within the same interval ensures that non-target ions at distant points are excited by a uniform electric field, improving ion removal stability. Non-zero pre-judgment allows for dynamic calculations after changes in neighborhood parameters, broadening the applicability of the solution.

[0027] The amplitude parameter is an index of the magnitude of the alternating electric field applied to the channel for excitation; its value directly corresponds to the strength of the electric field excitation experienced by the ions. The single-channel bandwidth of the notch neighborhood channel is smaller than that of the conventional channel. If the reference amplitude of the conventional channel is directly reused, the excitation power per unit frequency domain of the narrow-bandwidth neighborhood channel will be too high, which can easily disturb the target ions near the notch. Scaling the neighborhood amplitude by bandwidth ratio can make the equivalent excitation intensity per unit bandwidth of the neighborhood channel and the conventional channel more uniform, thus avoiding abnormal loss of target ions at the amplitude level.

[0028] For example, using the reference amplitude of a conventional channel as a benchmark, the bandwidth is proportionally converted according to the ratio of the bandwidth of a neighboring single channel to the bandwidth of the corresponding conventional single channel, and then calculated based on... and Solve for the amplitude parameters of the high- and low-frequency neighborhood channels, where, For the amplitude parameters of the high-frequency neighborhood channel, For the amplitude parameters of the low-frequency neighborhood channel, For reference amplitude parameters, For the single-channel bandwidth of the neighboring channel, For high-frequency conventional channel single-channel bandwidth, This is the bandwidth for a single channel in a low-frequency, conventional channel. Optional. kHz, high-frequency conventional channel single-channel bandwidth Low-frequency conventional channel single-channel bandwidth The preset reference amplitude parameter for the normal channel is: Substitute calculation , . The bandwidth is less than that of a typical single-channel channel, therefore the amplitude of neighboring channels is lower than the typical reference amplitude. If adjustments are made subsequently... If kHz is consistent with the conventional bandwidth, then The amplitude in the neighborhood remains the same as the normal amplitude. By relying on linkage logic to constrain the equivalent excitation intensity in the neighborhood, the risk of accidental excitation at the notch boundary is reduced. Based on a bandwidth-matched amplitude conversion method, the excitation energy in the notch neighborhood is precisely controlled, significantly reducing the unexpected ejection loss of target ions at the notch edge. The conversion logic, whose parameters adapt to bandwidth, can be adapted to channel configurations under different isolation resolutions, improving the debugging versatility of the ion isolation scheme.

[0029] Step 140: Configure the sweep direction flag, initial phase and step parameters for the neighboring channel and the regular channel respectively, and generate the control parameters of the regular channel based on the single-channel bandwidth of the high-frequency regular channel, the single-channel bandwidth of the low-frequency regular channel and the reference amplitude parameters. Generate the control parameters of the neighboring channel based on the single-channel bandwidth of the neighboring channel and the amplitude parameters corresponding to the low-frequency neighboring channel and the high-frequency neighboring channel.

[0030] By configuring the sweep direction flag, initial phase, step parameters, and generating corresponding channel control parameters according to type, the driving configuration of the excitation signals of each channel can be completed, realizing accurate output of differentiated sweep excitation for neighboring channels and regular channels.

[0031] Figure 3 This is a flowchart illustrating the generation of conventional and neighboring channel control parameters for the target ion isolation method of the ion trap mass spectrometer described in Embodiment 1 of the present invention, as shown below. Figure 3 The process of generating control parameters for regular channels and neighboring channels may include the following steps: Step 210: Configure the sweep direction flag, initial phase, and step parameters for the neighboring channel and the regular channel respectively.

[0032] The sweep direction indicator defines the frequency increase / decrease direction during channel sweeping, distinguishing between frequency increase and decrease operating modes. The initial phase is the phase value of the excitation sine waveform at power-on startup, determining the initial potential of the excitation electric field. The step parameter is the frequency change amount of a single sweep, controlling the interval of each frequency change during the sweep process. These three parameters are the basic configuration items for driving the orderly output of the excitation signal. Differentiated configuration of these three parameters enables controllable sweeping of neighborhood and conventional channel partitions, ensuring the partitioned removal effect of non-target ions.

[0033] Step 220: Convert the initial phases of the neighborhood channel and the normal channel into phase control words for the neighborhood channel and the normal channel, respectively.

[0034] The initial phase is a radian physical parameter, which cannot be directly recognized by the hardware driver chip. It must be converted into a digital phase control word to complete the register writing and phase configuration of the excitation waveform. This is a necessary step for the hardware to generate the corresponding phase excitation signal. For example, according to the formula... ,in, Let be the initial phase of the i-th channel. This is the effective bit width of the phase accumulator. The phase control word for the i-th channel is obtained by taking the initial phase in radians and the bit width of the phase accumulator as inputs, and then converting and rounding it to obtain the digital control word. The standardized and converted phase control word can be directly written into the hardware register to ensure accurate output of the excitation electric field with the preset initial phase in the neighboring and regular channels.

[0035] Step 230: Determine the lower sweep boundary, upper sweep boundary, and center frequency of the neighboring channel and the regular channel respectively, and convert the step parameters, lower sweep boundary, upper sweep boundary, and center frequency of the neighboring channel and the regular channel into step control words, lower sweep boundary control words, upper sweep boundary control words, and center frequency control words of the neighboring channel and the regular channel respectively.

[0036] Optionally, the lower sweep boundary, upper sweep boundary, and center frequency of each channel in the neighboring channel and the regular channel can be obtained by the following methods, for low-frequency neighboring channels. In terms of the known low-frequency boundary of the notch band and neighboring channel single channel bandwidth The formula for calculating the lower boundary of the sweep frequency of the j-th single channel in the low-frequency neighborhood is as follows: The formula for calculating the upper boundary of the sweep frequency of the j-th single channel in the low-frequency neighborhood is as follows: The center frequency of the j-th single channel in the low-frequency neighborhood is ,in, Let be the lower boundary of the sweep frequency of the j-th single channel in the low-frequency neighborhood. For the low-frequency neighborhood channel, the upper boundary of the sweep frequency of the j-th single channel is defined; for the high-frequency neighborhood channel... In terms of the known high-frequency boundary of the notch band and neighboring channel single channel bandwidth The formula for calculating the lower boundary of the frequency sweep of the j-th single channel in the high-frequency neighborhood is as follows: The formula for calculating the upper boundary of the j-th single-channel sweep frequency of the high-frequency neighborhood channel is as follows: The center frequency of the j-th single channel in the high-frequency neighborhood channel is ,in, Let be the lower boundary of the sweep frequency of the j-th single channel in the high-frequency neighborhood channel. For the high-frequency neighborhood channel, the upper boundary of the frequency sweep of the j-th single channel is defined; for the low-frequency conventional channel... In this regard, the known starting boundary of a low-frequency conventional channel is... The single-channel bandwidth of a low-frequency conventional channel is The formula for calculating the lower boundary of the sweep frequency of the kth single channel in the low-frequency conventional channel is: The formula for calculating the upper boundary of the sweep frequency of the kth single channel in the low-frequency conventional channel is as follows: The center frequency of the kth single channel in the low-frequency conventional channel is ,in, This represents the lower boundary of the sweep frequency of the kth single channel in the low-frequency conventional channel. This represents the upper boundary of the sweep frequency for the k-th single channel in the low-frequency conventional channel; for the high-frequency conventional channel... In this regard, the known starting boundary of a high-frequency conventional channel is... ,in, For the single-channel bandwidth of the neighboring channel, This represents the number of channels in the high-frequency neighborhood. This represents the high-frequency boundary of the notch band; the single-channel bandwidth of the conventional high-frequency channel is... The formula for calculating the lower boundary of the sweep frequency of the kth single channel in the high-frequency conventional channel is: The formula for calculating the upper boundary of the sweep frequency of the kth single channel in the high-frequency conventional channel is as follows: The center frequency of the kth single channel in the high-frequency conventional channel is ,in, This represents the lower boundary of the sweep frequency of the kth single channel in the high-frequency conventional channel. This represents the upper sweep boundary of the k-th single channel in the high-frequency conventional channel. The lower sweep boundaries, upper sweep boundaries, and center frequencies of all neighboring channels and conventional channels are combined to form a complete sweep channel sequence, yielding the lower sweep boundary for each sweep channel. upper boundary of the sweep frequency and center frequency Then according to the formula ,in, , Let i be the center frequency of the i-th channel. Let i be the lower boundary of the frequency sweep for the i-th channel. Let i be the upper boundary of the frequency sweep for the i-th channel. Let be the step parameter for the i-th channel. , This is the center frequency control word for the i-th channel. This is the lower boundary control word for the frequency sweep of the i-th channel. This is the upper boundary control word for the frequency sweep of the i-th channel. This is the step control word for the i-th channel. This is the effective bit width of the phase accumulator. This is the sampling clock. By substituting the channel center frequency, lower sweep boundary, upper sweep boundary, and step parameters, the center frequency control word, lower sweep boundary control word, upper sweep boundary control word, and step control word can be solved respectively. The various digital control words obtained can be directly configured into the DDS hardware to accurately achieve stable frequency sweeping of neighboring channels and regular channels within their respective frequency bands at preset step sizes.

[0037] Step 240: Based on the reference amplitude parameter, the amplitude parameters corresponding to the low-frequency neighbor channel and the high-frequency neighbor channel, calculate and generate the amplitude control words for the neighbor channel and the normal channel respectively.

[0038] For example, according to the formula Quantitative conversion was carried out, among which, This is the amplitude control word for the i-th channel. Let be the amplitude parameter of the i-th channel. Amplitude parameters of the regular channel. Use preset reference amplitude Amplitude parameters of high-frequency and low-frequency neighboring channels Obtained by bandwidth conversion respectively , For amplitude quantization bit width, This is the full-scale quantization coefficient for the amplitude.

[0039] Step 250: Combine the phase control word, lower sweep boundary control word, upper sweep boundary control word, center frequency control word, step control word, amplitude control word, and sweep direction flag of the neighborhood channel as the control parameters of the neighborhood channel.

[0040] Step 260: Combine the phase control word, lower sweep boundary control word, upper sweep boundary control word, center frequency control word, step control word, amplitude control word, and sweep direction flag of the conventional channel as the control parameters of the conventional channel.

[0041] The phase, frequency, step, amplitude control words and sweep direction flags obtained from each channel after conversion are summarized and encapsulated into control parameters for neighboring channels and regular channels, respectively, to complete the collection of all channel drive configuration data, which is convenient for subsequent unified loading and operation by hardware.

[0042] Step 150: Based on the control parameters of the neighborhood channel and the control parameters of the conventional channel, the excitation signals of the neighborhood channel and the conventional channel are generated and superimposed to form a composite frequency sweep excitation waveform. The composite frequency sweep excitation waveform is then applied to the ion trap to isolate the target ion in the ion trap mass spectrometer.

[0043] Based on the control parameters of the neighboring channel and the regular channel, the sweep start and end range, sweep direction, output amplitude, and duration of a single sweep are defined for each channel. All channels reciprocate within their respective defined frequency ranges, automatically reversing the sweep direction when the frequency reaches the upper or lower boundaries. The neighboring channel uses a smaller single-channel bandwidth to improve the frequency control accuracy at the notch boundary. All channels output sweep sine signals with corresponding amplitudes according to their own amplitude parameters, and multiple signals are superimposed and merged to generate a single composite sweep excitation waveform. Upon receiving an external trigger signal during the mass spectrometry sample introduction process, the sample introduction and composite waveform output are simultaneously initiated and connected to the ion trap, achieving an online processing effect of simultaneous sample introduction and isolation. While ions are continuously fed into the ion trap, target ions within the notch frequency band remain in the trap without being affected by the excitation electric field, while non-target ions outside the notch are immediately ejected from the ion trap by the alternating electric field. Impurity ions are continuously and synchronously removed during sample introduction, ultimately completing the isolation and screening of target ions.

[0044] To verify the effectiveness of this embodiment, a ternary mixed sample containing tetrahexylammonium bromide, tetra-n-octylammonium bromide, and reserpine was prepared. The original mass spectra were first acquired under full-spectrum scanning conditions, as shown below. Figure 4As shown, the spectrum simultaneously exhibits characteristic ion peaks corresponding to the three components at m / z=354.41, m / z=466.54, and m / z=609.28. Subsequently, the tetra-n-octylammonium bromide ion corresponding to m / z=466.54 was selected as the target ion. A single-target ion isolation experiment was conducted using the composite frequency sweep isolation method of this embodiment, and the isolated mass spectra were acquired, as shown below. Figure 5 As shown in the figure, comparing the spectra before and after reveals that the characteristic peaks of the two types of non-target ions corresponding to m / z=354.41 and m / z=609.28 are significantly suppressed, and the spectra retain only the characteristic peaks of the target ions. The experimental results show that this embodiment can achieve precise and selective isolation of target ions in mixed samples and effectively remove coexisting non-target impurity ions.

[0045] It should be noted that this embodiment only sets a single isolation notch. In practical applications, to achieve simultaneous retention of multiple target ions, two or more independent isolation notches can be configured. For example... Figure 6 The diagram illustrates the frequency band distribution of each channel in a dual-notch configuration. Neighborhood sweep channels are deployed on both sides of each isolation notch. Neighborhood channels adjacent to the notch boundary use a smaller single-channel sweep bandwidth, while channels further away from the notch are designated as regular sweep channels. For the intermediate transition frequency band between the two isolation notches, channels close to either notch edge are uniformly classified as neighborhood sweep channels, while channels in the middle of the band and far from both notches are designated as regular sweep channels. Based on this deployment, narrow-band fine sweep intervals can be constructed outside the boundaries of each isolation notch. While simultaneously retaining target ions across multiple frequency bands, alternating excitation is applied to and the remaining non-target ions are driven away, achieving simultaneous screening of multiple target ions and batch removal of impurity ions.

[0046] This embodiment determines the overall operating frequency band, subtracts the notch frequency band matching the target ion from the overall operating frequency band to obtain the excitable frequency band, and divides the excitable frequency band into neighborhood channels and regular channels. The neighborhood channels include low-frequency neighborhood channels and high-frequency neighborhood channels, and the regular channels include low-frequency regular channels and high-frequency regular channels. The number of channels in the excitable frequency band, the number of low-frequency neighborhood channels, the number of high-frequency neighborhood channels, and the single-channel bandwidth of the neighborhood channels are determined, and the number of regular channels is calculated. The bandwidth of the high-frequency regular channels is calculated based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch frequency band, the number of high-frequency neighborhood channels, and the single-channel bandwidth of the neighborhood channels. The bandwidth of the low-frequency regular channels is calculated based on the low-frequency boundary of the notch frequency band, the number of low-frequency neighborhood channels, the single-channel bandwidth of the neighborhood channels, and the lowest frequency of the overall operating frequency band. The number of regular channels is allocated according to the ratio of the high-frequency regular channel bandwidth to the low-frequency regular channel bandwidth and rounded to obtain the high-frequency regular channel bandwidth. The number of channels and the number of low-frequency conventional channels are calculated, and the single-channel bandwidth of the high-frequency conventional channel and the low-frequency conventional channel are calculated. The reference amplitude parameter of the conventional channel is determined. Based on the reference amplitude parameter, the single-channel bandwidth of the high-frequency conventional channel, and the single-channel bandwidth of the low-frequency conventional channel, the amplitude parameters corresponding to the high-frequency and low-frequency neighboring channels are calculated respectively. The sweep direction flag, initial phase, and step parameters are configured for the neighboring channels and the conventional channels respectively. Control parameters for the conventional channel are generated based on the single-channel bandwidth of the high-frequency and low-frequency conventional channels and the reference amplitude parameter. Control parameters for the neighboring channel are generated based on the single-channel bandwidth of the neighboring channel, the amplitude parameters corresponding to the low-frequency and high-frequency neighboring channels. Excitation signals for the neighboring channel and the conventional channel are generated and superimposed to form a composite sweep excitation waveform. This composite sweep excitation waveform is applied to the ion trap for target ion isolation in the ion trap mass spectrometer. By partitioning the neighboring channel and the conventional channel and configuring the excitation amplitude differently, a composite excitation waveform is synthesized to achieve notch edge leakage suppression and efficient ion isolation.

[0047] Example 2 Figure 7 This is a schematic diagram of the target ion isolation device of the ion trap mass spectrometer provided in Embodiment 2 of the present invention, as shown below. Figure 7 As shown, the device includes: The channel number calculation module 310 for conventional channels is used to determine the overall operating frequency band, subtract the notch frequency band matching the target ion from the overall operating frequency band to obtain the excitable frequency band, and divide the excitable frequency band into neighborhood channels and conventional channels. The neighborhood channels include low-frequency neighborhood channels and high-frequency neighborhood channels, and the conventional channels include low-frequency conventional channels and high-frequency conventional channels. The module determines the number of channels in the excitable frequency band, the number of channels in the low-frequency neighborhood channels, the number of channels in the high-frequency neighborhood channels, and the single-channel bandwidth of the neighborhood channels, and calculates the number of channels in the conventional channels. The conventional channel bandwidth calculation module 320 is used to calculate the high-frequency conventional channel bandwidth based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch band, the number of channels in the high-frequency neighboring channel, and the single-channel bandwidth of the neighboring channel; and to calculate the low-frequency conventional channel bandwidth based on the low-frequency boundary of the notch band, the number of channels in the low-frequency neighboring channel, the single-channel bandwidth of the neighboring channel, and the lowest frequency of the overall operating frequency band. The neighborhood channel amplitude parameter calculation module 330 is used to allocate and round the number of regular channels according to the ratio of high-frequency regular channel bandwidth to low-frequency regular channel bandwidth to obtain the number of high-frequency regular channels and low-frequency regular channels, and calculate the single-channel bandwidth of high-frequency regular channels and low-frequency regular channels; determine the reference amplitude parameter of the regular channels, and calculate the amplitude parameters corresponding to the high-frequency neighborhood channels and low-frequency neighborhood channels respectively based on the reference amplitude parameter, the single-channel bandwidth of high-frequency regular channels and the single-channel bandwidth of low-frequency regular channels; The control parameter generation module 340 is used to configure the sweep direction flag, initial phase and step parameters for the neighboring channel and the regular channel respectively, and generate the control parameters of the regular channel based on the single-channel bandwidth of the high-frequency regular channel, the single-channel bandwidth of the low-frequency regular channel and the reference amplitude parameter, and generate the control parameters of the neighboring channel based on the single-channel bandwidth of the neighboring channel and the amplitude parameters corresponding to the low-frequency neighboring channel and the high-frequency neighboring channel. The target ion isolation module 350 is used to generate excitation signals for the neighboring channel and the conventional channel respectively based on the control parameters of the neighboring channel and the control parameters of the conventional channel, and superimpose them to form a composite frequency sweep excitation waveform. The composite frequency sweep excitation waveform is then applied to the ion trap to perform target ion isolation of the ion trap mass spectrometer.

[0048] The target ion isolation device of the ion trap mass spectrometer provided in this embodiment determines the overall operating frequency band, subtracts the notch frequency band matching the target ion from the overall operating frequency band to obtain the excitable frequency band, and divides the excitable frequency band into neighborhood channels and regular channels. The neighborhood channels include low-frequency neighborhood channels and high-frequency neighborhood channels, and the regular channels include low-frequency regular channels and high-frequency regular channels. The number of channels in the excitable frequency band, the number of low-frequency neighborhood channels, the number of high-frequency neighborhood channels, and the single-channel bandwidth of the neighborhood channels are determined, and the number of regular channels is calculated. The bandwidth of the high-frequency regular channels is calculated based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch frequency band, the number of high-frequency neighborhood channels, and the single-channel bandwidth of the neighborhood channels. The bandwidth of the low-frequency regular channels is calculated based on the low-frequency boundary of the notch frequency band, the number of low-frequency neighborhood channels, the single-channel bandwidth of the neighborhood channels, and the lowest frequency of the overall operating frequency band. The number of regular channels is allocated and rounded according to the ratio of the bandwidth of the high-frequency regular channels to the bandwidth of the low-frequency regular channels. The number of high-frequency and low-frequency conventional channels is obtained, and the single-channel bandwidth of the high-frequency and low-frequency conventional channels is calculated. Reference amplitude parameters for the conventional channels are determined. Based on the reference amplitude parameters, the single-channel bandwidths of the high-frequency and low-frequency conventional channels, the amplitude parameters corresponding to the high-frequency and low-frequency neighboring channels are calculated respectively. Sweep direction flags, initial phases, and step parameters are configured for both the neighboring and conventional channels. Control parameters for the conventional channels are generated based on the single-channel bandwidths of the high-frequency and low-frequency conventional channels and the reference amplitude parameters. Control parameters for the neighboring channels are generated based on the single-channel bandwidths of the neighboring channels and the amplitude parameters corresponding to the low-frequency and high-frequency neighboring channels. Excitation signals for the neighboring and conventional channels are generated and superimposed to form a composite sweep excitation waveform. This composite sweep excitation waveform is applied to the ion trap for target ion isolation in the ion trap mass spectrometer. By partitioning the neighboring and conventional channels and configuring the excitation amplitudes differently, a composite excitation waveform is synthesized, achieving notch edge leakage suppression and efficient ion isolation.

[0049] Based on the above embodiments, the channel number calculation module for conventional channels includes: The determining unit is used to determine the number of channels in the excitation frequency band, the number of channels in the low-frequency neighborhood, the number of channels in the high-frequency neighborhood, and the bandwidth of a single channel in the neighborhood. The channel number calculation unit is used to calculate the number of conventional channels based on the number of channels in the excitation frequency band, the number of channels in the low-frequency neighborhood, and the number of channels in the high-frequency neighborhood.

[0050] Based on the above embodiments, the conventional channel bandwidth calculation module includes: The high-frequency conventional channel bandwidth calculation unit is used to obtain the highest frequency of the overall operating frequency band and the high-frequency boundary of the notch band, and calculate the high-frequency conventional channel bandwidth based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch band, the number of channels in the high-frequency neighboring channel, and the single-channel bandwidth of the neighboring channel. The low-frequency conventional channel bandwidth calculation unit is used to obtain the lowest frequency of the overall operating frequency band and the low-frequency boundary of the notch band, and calculate the low-frequency conventional channel bandwidth based on the lowest frequency of the overall operating frequency band, the low-frequency boundary of the notch band, the number of channels in the low-frequency neighboring channel, and the single-channel bandwidth of the neighboring channel.

[0051] Based on the above embodiments, the neighborhood channel amplitude parameter calculation module includes: The channel number calculation unit for high-frequency conventional channels is used to allocate and round the number of conventional channels according to the ratio of the bandwidth of high-frequency conventional channels to the bandwidth of low-frequency conventional channels, so as to obtain the number of channels of high-frequency conventional channels. The low-frequency conventional channel number calculation unit is used to subtract the high-frequency conventional channel number from the conventional channel number to obtain the low-frequency conventional channel number. A high-frequency conventional channel single-channel bandwidth calculation unit is used to calculate the ratio of the high-frequency conventional channel bandwidth to the high-frequency conventional channel number when the number of high-frequency conventional channels is greater than 0, so as to obtain the high-frequency conventional channel single-channel bandwidth. The low-frequency conventional channel single-channel bandwidth calculation unit is used to calculate the ratio of the low-frequency conventional channel bandwidth to the low-frequency conventional channel number when the number of low-frequency conventional channels is greater than 0, so as to obtain the low-frequency conventional channel single-channel bandwidth. Reference amplitude parameter setting unit, used to set the reference amplitude parameter of the normal channel; The amplitude parameter calculation unit of the high-frequency neighborhood channel is used to calculate the amplitude parameter of the high-frequency neighborhood channel by taking the reference amplitude parameter of the conventional channel as a benchmark and combining the ratio of the single-channel bandwidth of the neighborhood channel to the single-channel bandwidth of the high-frequency conventional channel. The amplitude parameter calculation unit for the low-frequency neighborhood channel is used to calculate the amplitude parameter of the low-frequency neighborhood channel by taking the reference amplitude parameter of the conventional channel as a benchmark and combining the ratio of the single-channel bandwidth of the neighborhood channel to the single-channel bandwidth of the low-frequency conventional channel.

[0052] Based on the above embodiments, the control parameter generation module includes: The configuration unit is used to configure the sweep direction flag, initial phase, and step parameters for the neighboring channel and the regular channel, respectively. The phase control word conversion unit is used to convert the initial phase of the neighboring channel and the normal channel into the phase control words of the neighboring channel and the normal channel, respectively. The frequency control word conversion unit is used to determine the lower boundary, upper boundary, and center frequency of the frequency sweep for the neighboring channel and the regular channel, respectively, and to convert the step parameters, lower boundary, upper boundary, and center frequency of the neighboring channel and the regular channel into the step control word, lower boundary control word, upper boundary control word, and center frequency control word for the neighboring channel and the regular channel, respectively. The amplitude control word conversion calculation unit is used to calculate and generate the amplitude control words for the neighborhood channel and the normal channel respectively, based on the reference amplitude parameter, the amplitude parameters corresponding to the low-frequency neighborhood channel and the high-frequency neighborhood channel; The control parameter generation unit of the neighborhood channel is used to combine the phase control word, lower boundary control word, upper boundary control word, center frequency control word, step control word, amplitude control word and sweep direction flag of the neighborhood channel as the control parameters of the neighborhood channel; The control parameter generation unit for the conventional channel is used to combine the phase control word, lower sweep control word, upper sweep control word, center frequency control word, step control word, amplitude control word and sweep direction flag of the conventional channel as the control parameters of the conventional channel.

[0053] The target ion isolation device for the ion trap mass spectrometer provided in the embodiments of the present invention can execute the target ion isolation method for the ion trap mass spectrometer provided in any embodiment of the present invention, and has the corresponding functional modules and beneficial effects of the method.

[0054] Example 3 Figure 8 This is a schematic diagram of the structure of a server provided in Embodiment 3 of the present invention. Figure 8 A block diagram is shown of an exemplary server 12 suitable for implementing embodiments of the present invention. Figure 8 The server 12 shown is merely an example and should not impose any limitations on the functionality and scope of use of the embodiments of the present invention.

[0055] like Figure 8 As shown, server 12 is presented in the form of a general-purpose computing server. The components of server 12 may include, but are not limited to: one or more processors or processing units 16, system memory 28, and bus 18 connecting different system components (including system memory 28 and processing unit 16).

[0056] Bus 18 represents one or more of several bus architectures, including a memory bus or memory controller, a peripheral bus, a graphics acceleration port, a processor, or a local bus using any of the various bus architectures. For example, these architectures include, but are not limited to, the Industry Standard Architecture (ISA) bus, the Micro Channel Architecture (MAC) bus, the Enhanced ISA bus, the Video Electronics Standards Association (VESA) local bus, and the Peripheral Component Interconnect (PCI) bus.

[0057] Server 12 typically includes a variety of computer system readable media. These media can be any available media that can be accessed by server 12, including volatile and non-volatile media, removable and non-removable media.

[0058] System memory 28 may include computer system readable media in the form of volatile memory, such as random access memory (RAM) 30 and / or cache 32. Server 12 may further include other removable / non-removable, volatile / non-volatile computer system storage media. By way of example only, storage system 34 may be used to read and write non-removable, non-volatile magnetic media (… Figure 8 Not shown; usually referred to as a "hard drive"). Although Figure 8 Not shown, a disk drive for reading and writing to a removable non-volatile disk (e.g., a "floppy disk") and an optical disk drive for reading and writing to a removable non-volatile optical disk (e.g., a CD-ROM, DVD-ROM, or other optical media) may be provided. In these cases, each drive may be connected to bus 18 via one or more data media interfaces. System memory 28 may include at least one program product having a set (e.g., at least one) of program modules configured to perform the functions of the embodiments of the present invention.

[0059] A program / utility 40 having a set (at least one) of program modules 42 may be stored, for example, in system memory 28. Such program modules 42 include, but are not limited to, an operating system, one or more application programs, other program modules, and program data. Each or some combination of these examples may include an implementation of a network environment. Program modules 42 typically perform the functions and / or methods described in the embodiments of the present invention.

[0060] Server 12 can also communicate with one or more external devices 14 (e.g., keyboard, pointing server, display 24, etc.), and with one or more servers that enable users to interact with server 12, and / or with any server (e.g., network card, modem, etc.) that enables server 12 to communicate with one or more other computing servers. This communication can be performed via input / output (I / O) interface 22. Furthermore, server 12 can also communicate with one or more networks (e.g., local area network (LAN), wide area network (WAN), and / or public networks, such as the Internet) via network adapter 20. As shown, network adapter 20 communicates with other modules of server 12 via bus 18. It should be understood that, although not shown in the figures, other hardware and / or software modules can be used in conjunction with server 12, including but not limited to: microcode, server drivers, redundant processing units, external disk drive arrays, RAID systems, tape drives, and data backup storage systems.

[0061] The processing unit 16 executes various functional applications and data processing by running programs stored in the system memory 28, such as implementing the target ion isolation method of the ion trap mass spectrometer provided in the embodiments of the present invention.

[0062] Example 4 Embodiment 4 of the present invention also provides a medium containing computer-executable instructions, which, when executed by a computer processor, are used to perform the target ion isolation method of any of the ion trap mass spectrometers provided in the above embodiments.

[0063] The computer medium of this invention can be any combination of one or more computer-readable media. A computer-readable medium can be a computer-readable signal medium or a computer-readable storage medium. A computer-readable storage medium can be, for example,—but not limited to—an electrical, magnetic, optical, electromagnetic, infrared, or semiconductor system, apparatus, or device, or any combination thereof. More specific examples of computer-readable storage media (a non-exhaustive list) include: an electrical connection having one or more wires, a portable computer disk, a hard disk, random access memory (RAM), read-only memory (ROM), erasable programmable read-only memory (EPROM or flash memory), optical fiber, portable compact disk read-only memory (CD-ROM), optical storage device, magnetic storage device, or any suitable combination thereof. In this document, a computer-readable storage medium can be any tangible medium that contains or stores a program that can be used by or in conjunction with an instruction execution system, apparatus, or device.

[0064] Computer-readable signal media may include data signals propagated in baseband or as part of a carrier wave, carrying computer-readable program code. Such propagated data signals may take various forms, including but not limited to electromagnetic signals, optical signals, or any suitable combination thereof. Computer-readable signal media may also be any computer-readable medium other than computer-readable storage media, capable of sending, propagating, or transmitting programs for use by or in connection with an instruction execution system, apparatus, or device.

[0065] Program code contained on a computer-readable medium may be transmitted using any suitable medium, including—but not limited to—wireless, wire, optical fiber, RF, etc., or any suitable combination thereof.

[0066] Computer program code for performing the operations of this invention can be written in one or more programming languages ​​or a combination thereof, including object-oriented programming languages ​​such as Java, Smalltalk, and C++, as well as conventional procedural programming languages ​​such as "C" or similar programming languages. The program code can be executed entirely on the user's computer, partially on the user's computer, as a standalone software package, partially on the user's computer and partially on a remote computer, or entirely on a remote computer or server. In cases involving remote computers, the remote computer can be connected to the user's computer via any type of network—including a local area network (LAN) or a wide area network (WAN)—or can be connected to an external computer (e.g., via the Internet using an Internet service provider).

[0067] Note that the above description is merely a preferred embodiment of the present invention and the technical principles employed. Those skilled in the art will understand that the present invention is not limited to the specific embodiments described herein, and various obvious changes, readjustments, and substitutions can be made without departing from the scope of protection of the present invention. Therefore, although the present invention has been described in detail through the above embodiments, the present invention is not limited to the above embodiments, and may include many other equivalent embodiments without departing from the concept of the present invention, the scope of which is determined by the scope of the appended claims.

Claims

1. A method for isolating target ions in an ion trap mass spectrometer, characterized in that, include: The overall operating frequency band is determined, and the notch frequency band matching the target ion is subtracted from the overall operating frequency band to obtain the excitable frequency band. The excitable frequency band is divided into neighborhood channels and regular channels. The neighborhood channels include low-frequency neighborhood channels and high-frequency neighborhood channels, and the regular channels include low-frequency regular channels and high-frequency regular channels. Determine the number of channels in the excitation frequency band, the number of channels in the low-frequency neighborhood, the number of channels in the high-frequency neighborhood, and the single-channel bandwidth of the neighborhood channels; calculate the number of channels in the regular channels. The bandwidth of the high-frequency conventional channel is calculated based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch band, the number of channels in the high-frequency neighboring channel, and the bandwidth of a single channel in the neighboring channel; the bandwidth of the low-frequency conventional channel is calculated based on the low-frequency boundary of the notch band, the number of channels in the low-frequency neighboring channel, the bandwidth of a single channel in the neighboring channel, and the lowest frequency of the overall operating frequency band. The number of conventional channels is allocated and rounded according to the ratio of high-frequency conventional channel bandwidth to low-frequency conventional channel bandwidth to obtain the number of high-frequency conventional channels and low-frequency conventional channels. The single-channel bandwidth of high-frequency conventional channels and low-frequency conventional channels is then calculated. Determine the reference amplitude parameters for the conventional channel, and calculate the corresponding amplitude parameters for the high-frequency and low-frequency neighboring channels based on the reference amplitude parameters, the single-channel bandwidth of the high-frequency conventional channel, and the single-channel bandwidth of the low-frequency conventional channel. Configure the sweep direction flag, initial phase and step parameters for the neighboring channel and the normal channel respectively. Generate the control parameters of the normal channel based on the single-channel bandwidth of the high-frequency normal channel, the single-channel bandwidth of the low-frequency normal channel and the reference amplitude parameters. Generate the control parameters of the neighboring channel based on the single-channel bandwidth of the neighboring channel and the amplitude parameters corresponding to the low-frequency neighboring channel and the high-frequency neighboring channel. Based on the control parameters of the neighboring channel and the control parameters of the conventional channel, excitation signals for the neighboring channel and the conventional channel are generated and superimposed to form a composite frequency sweep excitation waveform. The composite frequency sweep excitation waveform is then applied to the ion trap to isolate the target ion in the ion trap mass spectrometer.

2. The method according to claim 1, characterized in that, The method of dividing the excitable frequency band into neighborhood channels and regular channels, wherein the neighborhood channels include low-frequency neighborhood channels and high-frequency neighborhood channels, and the regular channels include low-frequency regular channels and high-frequency regular channels, further includes: The neighboring channel is located adjacent to the low-frequency and high-frequency sides of the notch band, while the conventional channel is located away from the low-frequency and high-frequency sides of the notch band. The bandwidth of each neighboring channel is no greater than the bandwidth of each conventional channel. The low-frequency neighborhood channels are arranged sequentially from the low-frequency boundary of the notch frequency band towards the low-frequency direction, and the high-frequency neighborhood channels are arranged sequentially from the high-frequency boundary of the notch frequency band towards the high-frequency direction.

3. The method according to claim 1, characterized in that, The determination of the number of channels in the excitation frequency band, the number of channels in the low-frequency neighborhood, the number of channels in the high-frequency neighborhood, and the single-channel bandwidth of the neighborhood channels, and the calculation of the number of channels in the conventional channels, includes: Determine the number of channels in the excitation frequency band, the number of channels in the low-frequency neighborhood, the number of channels in the high-frequency neighborhood, and the bandwidth of each neighborhood channel; Based on the number of channels in the excitation frequency band, the number of channels in the low-frequency neighborhood, and the number of channels in the high-frequency neighborhood, the number of conventional channels is calculated as follows: ； in, The number of channels in the excitation frequency band. This represents the number of channels in the low-frequency neighborhood. This represents the number of channels in the high-frequency neighborhood. This represents the number of channels in the regular channel.

4. The method according to claim 1, characterized in that, The high-frequency conventional channel bandwidth is calculated based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch band, the number of channels in the high-frequency neighboring channels, and the bandwidth of a single channel in the neighboring channels; the low-frequency conventional channel bandwidth is calculated based on the low-frequency boundary of the notch band, the number of channels in the low-frequency neighboring channels, the bandwidth of a single channel in the neighboring channels, and the lowest frequency of the overall operating frequency band, including: Obtain the highest frequency of the overall operating frequency band and the high-frequency boundary of the notch band. Based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch band, the number of channels in the high-frequency neighborhood channel, and the bandwidth of a single channel in the neighborhood channel, calculate the bandwidth of the high-frequency conventional channel. The calculation method is as follows: ； in, This is the highest frequency in the overall operating frequency band. This represents the high-frequency boundary of the notch band. This represents the number of channels in the high-frequency neighborhood. For the single-channel bandwidth of the neighboring channel, For high-frequency conventional channel bandwidth; Obtain the lowest frequency of the overall operating frequency band and the low-frequency boundary of the notch band. Based on the lowest frequency of the overall operating frequency band, the low-frequency boundary of the notch band, the number of channels in the low-frequency neighborhood channel, and the bandwidth of a single channel in the neighborhood channel, calculate the bandwidth of the low-frequency conventional channel. The calculation method is as follows: ； in, This represents the low-frequency boundary of the notch band. This represents the number of channels in the low-frequency neighborhood. For the single-channel bandwidth of the neighboring channel, This is the lowest frequency in the overall operating frequency band. This refers to the bandwidth of a low-frequency conventional channel.

5. The method according to claim 1, characterized in that, The process of allocating and rounding the number of conventional channels according to the ratio of high-frequency conventional channel bandwidth to low-frequency conventional channel bandwidth to obtain the number of high-frequency and low-frequency conventional channels, and calculating the single-channel bandwidth of high-frequency and low-frequency conventional channels, includes: The number of regular channels is allocated and rounded according to the ratio of high-frequency regular channel bandwidth to low-frequency regular channel bandwidth. The calculation method is as follows: ； in, For high-frequency conventional channel bandwidth, For low-frequency conventional channel bandwidth, This refers to the number of channels in the regular channel. For the floor operation, This represents the number of channels in the high-frequency conventional channel. The number of low-frequency conventional channels is obtained by subtracting the number of high-frequency conventional channels from the number of conventional channels. When the number of channels in the high-frequency conventional channel is greater than 0, the bandwidth of the high-frequency conventional channel is calculated as a ratio to the number of channels in the high-frequency conventional channel to obtain the bandwidth of a single channel in the high-frequency conventional channel. When the number of channels in the low-frequency conventional channel is greater than 0, the bandwidth of the low-frequency conventional channel is calculated as a ratio to the number of channels in the low-frequency conventional channel to obtain the single-channel bandwidth of the low-frequency conventional channel.

6. The method according to claim 1, characterized in that, The determination of the reference amplitude parameter for the conventional channel, based on the reference amplitude parameter, the single-channel bandwidth of the high-frequency conventional channel, and the single-channel bandwidth of the low-frequency conventional channel, involves calculating the amplitude parameters corresponding to the high-frequency neighboring channel and the low-frequency neighboring channel, respectively, including: Set the reference amplitude parameters for the normal channel; Based on the reference amplitude parameters of the conventional channel, and combined with the ratio of the single-channel bandwidth of the neighboring channel to the single-channel bandwidth of the high-frequency conventional channel, the amplitude parameters of the high-frequency neighboring channel are obtained. The calculation method is as follows: ； in, For the amplitude parameters of the high-frequency neighborhood channel, For reference amplitude parameters, For the single-channel bandwidth of the neighboring channel, For high-frequency conventional channels, the bandwidth is the single-channel bandwidth. Based on the reference amplitude parameters of the conventional channel, and combined with the ratio of the single-channel bandwidth of the neighboring channel to the single-channel bandwidth of the low-frequency conventional channel, the amplitude parameters of the low-frequency neighboring channel are obtained. The calculation method is as follows: ； in, For the amplitude parameters of the low-frequency neighborhood channel, For reference amplitude parameters, For the single-channel bandwidth of the neighboring channel, This is the bandwidth of a single channel in a low-frequency conventional channel.

7. The method according to claim 1, characterized in that, The process involves configuring sweep direction flags, initial phases, and step parameters for the neighboring channel and the regular channel, respectively. Control parameters for the regular channel are generated based on the single-channel bandwidth of the high-frequency regular channel, the single-channel bandwidth of the low-frequency regular channel, and reference amplitude parameters. Control parameters for the neighboring channel are generated based on the single-channel bandwidth of the neighboring channel and the amplitude parameters corresponding to the low-frequency and high-frequency neighboring channels, including: Configure the sweep direction flag, initial phase, and step parameters for the neighboring channel and the normal channel respectively; The initial phases of the neighboring channel and the normal channel are converted into phase control words for the neighboring channel and the normal channel, respectively, as follows: ； in, Let be the initial phase of the i-th channel. This is the effective bit width of the phase accumulator. This is the phase control word for the i-th channel; The lower sweep boundary, upper sweep boundary, and center frequency of the neighboring channel and the regular channel are determined separately. The step parameters, lower sweep boundary, upper sweep boundary, and center frequency of the neighboring channel and the regular channel are then converted into step control words, lower sweep boundary control words, upper sweep boundary control words, and center frequency control words for the neighboring channel and the regular channel, respectively. The conversion method is as follows: ； in, , Let i be the center frequency of the i-th channel. Let i be the lower boundary of the frequency sweep for the i-th channel. Let i be the upper boundary of the frequency sweep for the i-th channel. Let be the step parameter for the i-th channel. , This is the center frequency control word for the i-th channel. This is the lower boundary control word for the frequency sweep of the i-th channel. This is the upper boundary control word for the frequency sweep of the i-th channel. This is the step control word for the i-th channel. This is the effective bit width of the phase accumulator. For sampling clock; Based on the reference amplitude parameter and the amplitude parameters corresponding to the low-frequency and high-frequency neighbor channels, the amplitude control words for the neighbor channels and the normal channel are calculated and generated respectively, as follows: ； in, This is the amplitude control word for the i-th channel. Let be the amplitude parameter of the i-th channel. For amplitude quantization bit width; The phase control word, lower sweep control word, upper sweep control word, center frequency control word, step control word, amplitude control word, and sweep direction flag of the neighborhood channel are combined as the control parameters of the neighborhood channel. The phase control word, lower sweep control word, upper sweep control word, center frequency control word, step control word, amplitude control word, and sweep direction flag of the conventional channel are combined as the control parameters of the conventional channel.

8. A target ion isolation device for an ion trap mass spectrometer, characterized in that, include: The channel number calculation module of the conventional channel is used to determine the overall working frequency band, subtract the notch frequency band that matches the target ion from the overall working frequency band to obtain the excitable frequency band, and divide the excitable frequency band into neighborhood channels and conventional channels. The neighborhood channels include low-frequency neighborhood channels and high-frequency neighborhood channels, and the conventional channels include low-frequency conventional channels and high-frequency conventional channels. Determine the number of channels in the excitation frequency band, the number of channels in the low-frequency neighborhood, the number of channels in the high-frequency neighborhood, and the single-channel bandwidth of the neighborhood channels; calculate the number of channels in the regular channels. The conventional channel bandwidth calculation module is used to calculate the high-frequency conventional channel bandwidth based on the highest frequency of the overall operating frequency band, the high-frequency boundary of the notch band, the number of channels in the high-frequency neighboring channels, and the single-channel bandwidth of the neighboring channels; and to calculate the low-frequency conventional channel bandwidth based on the low-frequency boundary of the notch band, the number of channels in the low-frequency neighboring channels, the single-channel bandwidth of the neighboring channels, and the lowest frequency of the overall operating frequency band. The neighborhood channel amplitude parameter calculation module is used to allocate and round the number of regular channels according to the ratio of high-frequency regular channel bandwidth to low-frequency regular channel bandwidth, so as to obtain the number of high-frequency regular channels and low-frequency regular channels, and calculate the single-channel bandwidth of high-frequency regular channels and low-frequency regular channels. Determine the reference amplitude parameters for the conventional channel, and calculate the corresponding amplitude parameters for the high-frequency and low-frequency neighboring channels based on the reference amplitude parameters, the single-channel bandwidth of the high-frequency conventional channel, and the single-channel bandwidth of the low-frequency conventional channel. The control parameter generation module is used to configure the sweep direction flag, initial phase and step parameters for the neighboring channel and the regular channel respectively, and generate the control parameters for the regular channel based on the single-channel bandwidth of the high-frequency regular channel, the single-channel bandwidth of the low-frequency regular channel and the reference amplitude parameter. It also generates the control parameters for the neighboring channel based on the single-channel bandwidth of the neighboring channel and the amplitude parameters corresponding to the low-frequency neighboring channel and the high-frequency neighboring channel. The target ion isolation module is used to generate excitation signals for the neighboring channel and the conventional channel respectively based on the control parameters of the neighboring channel and the control parameters of the conventional channel, and superimpose them to form a composite frequency sweep excitation waveform. The composite frequency sweep excitation waveform is then applied to the ion trap to perform target ion isolation in the ion trap mass spectrometer.

9. A server, characterized in that, The server includes: One or more processors; Storage device for storing one or more programs; When the one or more programs are executed by the one or more processors, the one or more processors implement the target ion isolation method for the ion trap mass spectrometer as described in any one of claims 1-7.

10. A medium containing computer-executable instructions, which, when executed by a computer processor, are used to perform the target ion isolation method of an ion trap mass spectrometer as described in any one of claims 1-7.

Images