Mass spectrometry parameter detection method, device, electronic equipment and storage medium

Abstract

The application discloses a mass spectrum parameter detection method and device, electronic equipment and a storage medium, and relates to the technical field of mass spectrometers. The mass spectrum parameter detection method comprises the following steps: acquiring to-be-detected ions, sorting the to-be-detected ions based on characteristic information of the to-be-detected ions to obtain a sorting result, determining a voltage change feature and a voltage change time of a radio frequency voltage corresponding to a mass spectrum detection component based on the sorting result, and determining an inter-channel overhead time based on the voltage change time. The mass spectrum parameter detection method can reduce the inter-channel overhead time, thereby realizing a larger number of detection channels, i.e., high-throughput sample detection, and improving sample detection efficiency.

Description

Technical Field

[0001] This application relates to the technical field of mass spectrometers, and in particular to a method, apparatus, electronic device, and storage medium for detecting mass spectrometry parameters. Background Technology

[0002] Among related technologies, liquid chromatography-mass spectrometry (LC-MS) is a powerful and core tool in the field of analytical chemistry today. It perfectly combines the high-efficiency separation capabilities of liquid chromatography with the high sensitivity and specificity of mass spectrometry. In particular, triple quadrupole mass spectrometers play a significant role in the quantitative detection of the presence or absence of organic compounds. In practical applications, environmental monitoring fields such as pesticide and veterinary drug detection, therapeutic drug detection, and clinical medical diagnostics such as vitamin D require a higher number of detection channels and shorter detection times to achieve high-throughput sample analysis. In the multiple reaction monitoring (MRM) mode of LC-MS / MS, increasing throughput (i.e., the ability to analyze more target compounds or samples per unit time) is a key requirement in practical applications. Summary of the Invention

[0003] Therefore, the purpose of this application is to propose a method, apparatus, electronic device and storage medium for detecting mass spectrometry parameters. By sorting ions, the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component are determined to reduce the inter-channel overhead time, thereby shortening the detection time and realizing high-throughput sample detection.

[0004] This application provides a method for detecting mass spectrometry parameters. The method includes: acquiring ions to be detected; sorting the ions to be detected based on characteristic information of the ions to be detected to obtain a sorting result; determining the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component based on the sorting result; and determining the interchannel overhead time based on the voltage change time, wherein the interchannel overhead time is the parameter adjustment waiting time when detecting different ions among the ions to be detected.

[0005] For example, the feature information includes ion polarity, and sorting the ions to be detected based on the feature information of the ions to be detected includes: sorting the ions to be detected separately according to positive ions and negative ions based on the ion polarity of the ions to be detected.

[0006] For example, the feature information includes mass number, and sorting the ions to be detected based on the feature information of the ions to be detected includes: sorting them sequentially according to the mass number of the ions to be detected in descending or ascending order of the mass number.

[0007] For example, sorting the ions to be detected based on their characteristic information includes: grouping the ions to be detected into positive and negative ions based on their ionic polarity; and sorting the ions in each group in descending or ascending order of their mass number.

[0008] For example, the step of sorting the ions to be detected in each group in descending or ascending order of mass number includes: for ion groups of different polarities, sorting them in descending or ascending order of mass number based on opposite mass number change rules.

[0009] For example, the ions to be detected are periodically detected in a cyclical manner, and the sorting of the ions to be detected based on their characteristic information includes: determining the mass number change rule of the ions to be detected in the next period based on the mass number change rule of the ions to be detected in the previous period.

[0010] For example, determining the mass number change rule of the ion to be detected in the next period based on the mass number change rule of the ion to be detected in the previous period includes: if the mass number change rule of the ion in the previous period is an odd number of single changes, determining that the mass number change rule of the ion to be detected in the next period is opposite to the mass number change rule of the ion in the previous period; and if the mass number change rule of the ion in the previous period is an even number of single changes, determining that the mass number change rule of the ion to be detected in the next period is the same as the mass number change rule of the ion in the previous period.

[0011] For example, determining the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component based on the sorting results includes: for the sorting results of decreasing mass number of the ions to be detected, determining that the radio frequency voltage corresponding to the mass spectrometry detection component changes in a stepwise manner from a first voltage value to a second voltage value, and determining the voltage change time of the radio frequency voltage in the corresponding channel according to the change amplitude of the mass number of the ions to be detected in adjacent channels; for the sorting results of increasing mass number of the ions to be detected, determining that the radio frequency voltage corresponding to the mass spectrometry detection component changes in a stepwise manner from a third voltage value to a fourth voltage value, and determining the voltage change time of the radio frequency voltage in the corresponding channel according to the change amplitude of the mass number of the ions to be detected in adjacent channels; wherein, the first voltage value is greater than the second voltage value, and the third voltage value is less than the fourth voltage value.

[0012] For example, determining the inter-channel overhead time based on the voltage change time includes: determining the inter-channel overhead time of the corresponding channel based on the voltage change time of the radio frequency voltage in the corresponding channel; and / or, determining the inter-channel overhead time corresponding to the mass spectrometry detection component based on the maximum value of the voltage change time of the radio frequency voltage in the corresponding channel.

[0013] For example, the method for detecting mass spectrometry parameters is applied to a mass spectrometry detection system, which includes, in sequence: an ion source for generating precursor ions; a quadrupole for guiding and focusing the ion beam; a precursor ion mass analyzer for selectively passing precursor ions with a set mass number; a collision chamber for splitting the precursor ions into daughter ions; a daughter ion mass analyzer for selectively passing daughter ions with a set mass number; and a detector for detecting the daughter ions output by the daughter ion mass analyzer.

[0014] For example, the mass spectrometry detection system further includes at least one of an ion lens, a pre-rod, and a guide rod, and the method further includes: updating the inter-channel overhead time based on the larger value among the inter-channel overhead times corresponding to at least two of the ion lens, the pre-rod, the guide rod, the collision chamber, the mother ion mass analyzer, and the daughter ion mass analyzer.

[0015] Another embodiment of this application provides a mass spectrometry parameter detection device, the device comprising: a sorting module for acquiring ions to be detected, sorting the ions to be detected based on characteristic information of the ions to be detected, and obtaining a sorting result; and a determination module for determining the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component based on the sorting result, and determining the inter-channel overhead time based on the voltage change time, wherein the inter-channel overhead time is the parameter adjustment waiting time when detecting different ions among the ions to be detected.

[0016] Another embodiment of this application provides an electronic device, including a memory and a processor. The memory stores a computer program, and the processor executes the computer program to implement the steps of the above-described mass spectrometry parameter detection method.

[0017] Another embodiment of this application provides a computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, implements the steps of the above-described method for detecting mass spectrometry parameters.

[0018] In the above embodiments, ions to be detected are acquired, and the ions to be detected are sorted based on their characteristic information to obtain sorting results. Based on the sorting results, the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component are determined, and the inter-channel overhead time is determined based on the voltage change time. By determining the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component, the inter-channel overhead time is reduced, thereby shortening the detection time and achieving high-throughput sample detection. Attached Figure Description

[0019] Figure 1 A schematic diagram of a mass spectrometry parameter detection system provided in an embodiment of this application;

[0020] Figure 2 A flowchart of a method for detecting mass spectrometry parameters provided in the embodiments of this application;

[0021] Figure 3 A schematic diagram illustrating the relationship between ion mass number and voltage for embodiments of this application;

[0022] Figure 4 RF voltage variation diagram provided for embodiments of this application;

[0023] Figure 5 RF voltage variation diagram provided for another embodiment of this application;

[0024] Figure 6 A flowchart for sorting ions to be detected, provided as an embodiment of this application;

[0025] Figure 7 A schematic diagram illustrating the sorting method of the ions to be detected provided in the embodiments of this application;

[0026] Figure 8 A schematic diagram illustrating the sorting method of ions to be detected according to another embodiment of this application;

[0027] Figure 9 A schematic diagram of a mass spectrometry parameter detection device provided in an embodiment of this application;

[0028] Figure 10 A block diagram of an electronic device provided in an embodiment of this application. Detailed Implementation

[0029] The embodiments of this application are described in detail below. Examples of the embodiments are shown in the accompanying drawings, wherein the same or similar reference numerals denote the same or similar elements or elements having the same or similar functions throughout. The embodiments described below with reference to the accompanying drawings are exemplary and intended to explain this application, and should not be construed as limiting this application.

[0030] To facilitate understanding, the mass spectrometer detection system will be introduced first below, such as... Figure 1 The diagram shows a mass spectrometry parameter detection system.

[0031] As an example, such as Figure 1 As shown, the mass spectrometry detection system includes, in sequence: an ion source for generating precursor ions, a quadrupole for guiding and focusing the ion beam, a precursor ion mass analyzer for selectively passing precursor ions with a set mass number, a collision chamber for splitting the precursor ions into daughter ions, a daughter ion mass analyzer for selectively passing daughter ions with a set mass number, and a detector for detecting the daughter ions output by the daughter ion mass analyzer.

[0032] For example, the mass spectrometry parameter detection system includes an ion source for ionizing neutral molecules or atoms in a sample to form gaseous ions for mass analysis. A guide quadrupole Q0 can be provided between the ion source and the precursor ion mass analyzer. Lenses can be provided at the front end of the precursor ion mass analyzer, the collision chamber, and the daughter ion mass analyzer, for example... Figure 1 Lenses FL0, FL1, and FL2, as shown, are used to guide and focus the ion beam, ensuring its efficient transmission to downstream components and minimizing ion loss. The precursor ion mass analyzer Q1 filters precursor ions from the complex ion mixture, allowing them to pass through and enter the collision chamber Q2. In collision chamber Q2, the precursor ions collide with gas molecules, inducing dissociation and breaking down into smaller daughter ions. The daughter ion mass analyzer Q3 analyzes the daughter ions generated from collision chamber Q2. Finally, the detector converts the separated ion signal into a measurable electrical signal and amplifies it. Of course, this is only an example of a mass spectrometry detection system; the mass spectrometry parameter detection method of this application can also be applied to other mass spectrometry detection systems, such as mass spectrometry detection systems including pre-barrels.

[0033] It should be noted that the detection method in this application is for a single-ion selected quadrupole mass spectrometry detection system. Quadrupole mass spectrometry detection systems have various detection modes, such as a full-scan mode with continuously varying radio frequency voltage or DC voltage, in which the selected mass number changes continuously. Another example is a discrete ion selection mode. Furthermore, the quadrupole can also be used for through-type ion guidance, i.e., selecting a certain range of ions to pass through. Single-ion selected quadrupole mass spectrometry detection means selecting only a specific ion to pass through the quadrupole, and the selected ions are discrete and discontinuous; in other words, only ions with the mass-to-charge ratio of interest are selected. Single-ion selected quadrupole mass spectrometry detection systems are mainly used for the detection and quantification of the presence or absence of known substances.

[0034] Ion lenses, pre-guide rods, lead wire rods, precursor ion mass analyzers, and daughter ion mass analyzers—these mass spectrometry detection components have their own radio frequency (RF) voltages, for example, such as... Figure 1As shown, the mother ion analyzer is connected to RF power supply 1, and the daughter ion analyzer is connected to RF power supply 2. Control valve 1 is used to control the collision energy of the collision chamber, and control valve 2 is used to control the daughter ions. This application shortens the inter-channel overhead time and achieves high-throughput sample detection by adjusting the voltage change characteristics of the RF voltage corresponding to at least one mass spectrometry detection component to determine the voltage change time.

[0035] To facilitate understanding of inter-channel overhead time, the following provides a detailed explanation of inter-channel overhead time.

[0036] As an example, the core idea for improving throughput is to minimize the analysis time for each sample while ensuring sufficient chromatographic resolution and mass spectrometry sensitivity. However, improving throughput is mainly limited by the following three interrelated parameters:

[0037] 1) Residence time: The time it takes for a mass spectrometer to collect ions on a single channel. The longer the residence time, the higher the sensitivity is usually, but the longer the cycle time is also required.

[0038] 2) Cycle time: The total time it takes for the mass spectrometer to complete one scan of all channels. The cycle time must be short enough to ensure that there are enough data points (usually 10-15 points) on each chromatographic peak for accurate quantification.

[0039] 3) Peak width: Determined by HPLC conditions. Using ultra-high performance liquid chromatography columns and higher flow rates can produce narrower peaks, thus allowing for shorter cycle times.

[0040] Therefore, the cycle time ≈ number of channels × (dwell time + inter-channel overhead time).

[0041] For example, the peak width (FWHM) of a chromatographic peak generated using UPLC (Ultra Performance Liquid Chromatography) is approximately 6 seconds. To ensure quantification, it is desirable to acquire at least 12 data points within 6 seconds. Therefore, the maximum allowable cycle time = peak width / minimum required data points = 6 seconds / 12 = 0.5 seconds (500 milliseconds). Thus, the mass spectrometry cycle time must always be ≤500 ms throughout the entire operation. Generally, depending on the speed of the RF power supply response, the larger the mass number jump between channels, the longer the required inter-channel overhead time. Empirically, the longest inter-channel overhead time is approximately 5 ms. Inter-channel overhead time = (mass number 1 - mass number 2) t (t is a coefficient related to the response of the RF power supply), based on the above state, the cycle time = 500ms, the inter-channel overhead time = 5ms, and Table 1 below calculates the dwell time required for different channels.

[0042] Table 1 - Trial calculations for channels with an inter-channel overhead time of 5ms

[0043]

[0044] It is evident that even without considering polarity reversal, it is difficult to test more than 100 channels of chemicals using UPLC chromatography in MRM mode. (To ensure sufficient qualitative capability, it is generally required to select at least one precursor ion and two daughter ions, equivalent to approximately 50 chemicals). To address this issue, if the number of channels is to be further increased, it is necessary to find ways to reduce the inter-channel overhead time.

[0045] As an example, such as Figure 2 As shown, the methods for detecting mass spectrometry parameters include:

[0046] S201, acquire the ions to be detected, sort the ions to be detected based on their characteristic information, and obtain the sorting result.

[0047] S202, based on the sorting results, determine the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component, and determine the inter-channel overhead time based on the voltage change time.

[0048] For example, firstly, the ions to be detected are acquired. These ions can be understood as samples to be detected. The ions are then sorted according to their characteristic information, such as mass number and polarity. The sorting process yields a sorting result. Ions that are adjacent in the sorting result are located in adjacent detection channels. For example, if there are 50 ions in total, after sorting these 50 ions, they are placed in one of the 50 corresponding channels according to the sorting result. Then, based on the sorting results, the voltage change characteristics of the corresponding radio frequency voltage of the mass spectrometry detection component are adjusted to determine the voltage change time. The mass spectrometry detection component includes at least one of an ion lens, a pre-rod, a lead rod, a precursor ion mass analyzer, and a daughter ion mass analyzer. The voltage change characteristics of the radio frequency voltage represent the voltage value that should exist on each channel of the radio frequency voltage. The voltage change time represents the time it takes for the radio frequency voltage to change from one channel to another. Of course, if there are n channels, there are n-1 voltage change times in one cycle. This voltage change time is adaptively changed according to the voltage change amplitude of adjacent channels. It is easy to understand that the larger the voltage change amplitude, the longer the voltage change time. This application shortens the voltage change time by minimizing the difference in ion mass number between adjacent channels, thereby reducing the voltage change amplitude of adjacent channels. Then, the inter-channel overhead time is determined based on the voltage change time. For example, the inter-channel overhead time can correspond one-to-one with the voltage change time, and the inter-channel overhead time can be set in the same way as the voltage change time. Alternatively, to save manpower, the maximum value of the voltage change time can be selected as the uniform inter-channel overhead time.

[0049] The mass spectrometry parameter detection method of this application shortens the voltage change time by adjusting the voltage change characteristics of the radio frequency voltage corresponding to the mass spectrometry detection component, thereby reducing the inter-channel overhead time, shortening the detection time, and realizing high-throughput sample detection.

[0050] As an example, the feature information includes the mass number. Based on the feature information of the ions to be detected, the ions to be detected are sorted, including: sorting them in descending or ascending order of mass number based on the mass number of the ions to be detected.

[0051] For example, such as Figure 3 The schematic diagram showing the relationship between ion mass number and voltage illustrates that the larger the ion mass number m, the greater the voltage required for scanning. To reduce inter-channel overhead time, this application sorts the ions according to their mass numbers and scans them sequentially. This reduces the variation in ion mass number between adjacent channels, thus reducing the voltage variation from one channel to the next, and consequently reducing inter-channel overhead time.

[0052] Traditional detection methods place the ions to be detected randomly. To ensure that the inter-channel overhead time meets the requirements, the voltage change time corresponding to the maximum mass number jump value needs to be used as the inter-channel overhead time. This application sorts the ions sequentially according to the decreasing or increasing mass number, so that the mass number change amplitude of adjacent channels is smaller than the random mass jump value, and much smaller than the traditional maximum mass number jump value, which greatly reduces the inter-channel overhead time.

[0053] For example, this application verified the inter-channel overhead time by sequentially sorting the channels in descending or ascending order of quality number, which can reduce the inter-channel overhead time from the current 5ms to 2ms, or even 1ms. If a lower inter-channel overhead time can be used, the dwell time corresponding to different numbers of channels was calculated. See Table 2 below:

[0054] Table 2 - Channel Trial Calculations with Inter-channel Overhead Time of 1ms

[0055]

[0056] It can be seen that this method can significantly increase the number of channels and the duty cycle.

[0057] As an example, the detection method of this application can improve the duty cycle of MRM (Multiple Reaction Monitoring) mode, and also improve the effective detection time of SRM (Selective Reaction Monitoring) mode, SIM (Selective Ion Monitoring) mode, segmented MRM mode, and dynamic MRM mode. The increase in effective detection time can effectively improve the signal-to-noise ratio and signal strength, and can lower the detection limit.

[0058] This application uses the RF voltage regulation of a precursor ion mass analyzer as an example for illustration.

[0059] As an example, adjusting the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component based on the sorting results includes:

[0060] Based on the sorting results of decreasing mass number of the ions to be detected, the radio frequency voltage corresponding to the mass spectrometry detection component is determined to decrease in a stepwise manner from the first voltage value to the second voltage value, and the voltage change time of the radio frequency voltage in the corresponding channel is determined according to the change amplitude of the mass number of the ions to be detected in adjacent channels.

[0061] Based on the sorting results of the increasing mass number of the ions to be detected, the radio frequency voltage corresponding to the mass spectrometry detection component is determined to increase stepwise from the third voltage value to the fourth voltage value, and the voltage change time of the radio frequency voltage in the corresponding channel is determined according to the change amplitude of the mass number of the ions to be detected in adjacent channels.

[0062] The first voltage value is greater than the second voltage value, and the third voltage value is less than the fourth voltage value.

[0063] For example, taking the mass spectrometry detection component as the precursor ion mass analyzer, the RF voltage adjustment of the precursor ion mass analyzer will be explained as an example. Based on the sorting results of the mass numbers of the ions to be detected decreasing, the RF voltage (which may also include the corresponding DC voltage parameter) of the precursor ion mass analyzer is adjusted to decrease in a stepwise manner from a first voltage value to a second voltage value, where the first voltage value is greater than the second voltage value. For example, as... Figure 4 The diagram shows the RF voltage variation. Voltage values ​​V1, V2, and V3 are the voltage values ​​of the detection channels. Due to the decreasing mass number, the adjustment difference of the RF voltage is small each time. For example, the difference between V2 and V1 represents the voltage change from the channel corresponding to V2 to the next channel corresponding to V1. Because the adjustment time is short, the inter-channel overhead time can be set relatively short. The voltage change time of the RF voltage in the corresponding channel can be determined based on the change amplitude of the mass number of the detected ions in adjacent channels. It can be understood that the voltage change time can be calculated from the change amplitude of the mass number of adjacent channels. Figure 4 The t shown represents the voltage change time.

[0064] For example, based on the sorting results of the ions to be detected in ascending order of mass number, the RF voltage (which may also include a corresponding DC voltage parameter) of the precursor ion mass analyzer is adjusted to increase in a stepwise manner from a third voltage value to a fourth voltage value, where the third voltage value is less than the fourth voltage value. For example, as... Figure 5 The RF voltage variation graph is shown. The adjustment difference of the RF voltage is small each time, and because the adjustment time is short, the inter-channel overhead time can be set relatively short. The voltage change time of the RF voltage in the corresponding channel can be determined based on the change in the mass number of the detected ions in adjacent channels. It can be understood that the voltage change time can be calculated from the change in the mass number of adjacent channels, such as... Figure 5 The t shown represents the voltage change time.

[0065] For example, to minimize detection time, the inter-channel overhead time can be set to correspond one-to-one with the voltage change time mentioned above. The inter-channel overhead time can be automatically set according to the difference in the number and quality of the preceding and following channels, that is, different inter-channel overhead times can be set for different channels. The advantage of this is that it greatly reduces the detection time, but the inter-channel overhead time needs to be set one by one.

[0066] For example, to save manpower and simplify operation, the "inter-channel overhead time" in all RF voltage adjustment steps can be uniformly set to the "inter-channel overhead time" corresponding to the largest adjustment difference among all RF voltage adjustment differences. That is, the largest voltage change time is selected as the uniform inter-channel overhead time, which can reduce detection time and make it simpler.

[0067] As an example, the feature information includes ion polarity. Sorting the ions to be detected based on the feature information includes: sorting the ions to be detected separately according to positive ions and negative ions based on the ion polarity of the ions to be detected.

[0068] For example, this application can also sort the ions to be detected according to their polarity, either positive or negative. For instance, the ions can be divided into two groups based on their polarity, with group one representing one polarity and group two representing the other. In this way, only one polarity switch is required per cycle. Currently, the polarity switch speed is between 10 ms and several hundred ms. Reducing the number of polarity switches per cycle can effectively improve the duty cycle of the detection time.

[0069] As an example, such as Figure 6 As shown, the ions to be detected are sorted based on their characteristic information, including:

[0070] S601, based on the ionic polarity of the ions to be detected, groups the ions to be detected into positive ions and negative ions.

[0071] S602, for each group of ions to be detected, sort them in order of decreasing or increasing mass number.

[0072] For example, the sorting of ions to be detected in this application can also combine polarity and mass characteristics. First, based on the ionic polarity of the ions to be detected, they are grouped into positive and negative ions; for example, group one consists of positively polar ions, and group two consists of negatively polar ions. Then, the ions to be detected in each group are sorted sequentially in descending or ascending order of mass number. For example, both groups one and two can be sorted in descending order of mass number, or both can be sorted in ascending order of mass number, or group one can be sorted in descending order of mass number, and group two in ascending order of mass number. Alternatively, group one can be sorted in ascending order of mass number, and group two in descending order of mass number.

[0073] This application sorts ions first by polarity and then by mass number, which reduces the number of polarity switching during a scan cycle and reduces the voltage variation between adjacent channels, further reducing the detection time.

[0074] As an example, the ions to be detected in each group are sorted in descending or ascending order of mass number, including: for ion groups of different polarities, sorted in descending or ascending order of mass number based on opposite mass number change rules.

[0075] For example, there are multiple ways to sort ion groups of different polarities according to their mass number. For instance, both positive and negative ion groups can be sorted in descending order of mass number, or both in ascending order of mass number. However, this same mass number variation rule results in a large change in radio frequency voltage during ion polarity switching. For example, if both positive and negative ion groups are sorted in descending order of mass number, the voltage jump from the last channel of the positive ion group to the first channel of the negative ion group is significant. To minimize the overhead time between channels, preferably, ion groups of different polarities are sorted in descending or ascending order of mass number based on opposite mass number variation rules. For example, if one group is sorted in descending order of mass number, the other group is sorted in ascending order. Conversely, if one group is sorted in ascending order of mass number, the other group is sorted in descending order of mass number.

[0076] The ion sorting method in this application also reduces the inter-channel overhead time during ion polarity switching, further reducing the detection time.

[0077] As an example, the ions to be detected are periodically detected in cycles. The ions to be detected are sorted based on their characteristic information, including: determining the mass number change rule of the ions to be detected in the next cycle based on the mass number change rule of the ions to be detected in the previous week.

[0078] For example, for the precursor ion, there may be repeated detections or detections of the precursor ion in different chromatographic peaks. Therefore, the precursor ion may involve multiple repeated or non-repeated detection cycles. For the mass number change rules between different cycles, the mass number change rules of the ion to be detected in the next cycle can be determined based on the mass number change rules of the ion to be detected in the previous week. This saves the waiting time between cycles, thereby shortening the detection time.

[0079] As an example, based on the mass number change rule of the ions to be detected in the previous week, the mass number change rule of the ions to be detected in the next period is determined, including:

[0080] If the mass number change rule of the ions in the previous period is an odd number of single changes, then the mass number change rule of the ions to be detected in the next period is determined to be the opposite of the mass number change rule of the ions in the previous period.

[0081] If the mass number change rule of the ions in the previous period is an even number of single changes, then the mass number change rule of the ions to be detected in the next period is determined to be the same as that of the ions in the previous period.

[0082] For example, if the mass number change rule of the detected ion in the previous period is an odd number of single changes, where an odd number of single changes means an odd number of single changes, such as only a single increase or decrease, or even three single changes, such as increase-decrease-increase or decrease-increase-decrease, then when the mass number change rule of the detected ion in the previous period is an odd number of single changes, the mass number change rule of the detected ion in the next period is determined to be the opposite of the mass number change rule of the detected ion in the previous period. That is, if the mass number change rule in the previous period was increasing, then the next period will be decreasing; if the previous period was increase-decrease-increase, then the next period will be decrease-increase-decrease.

[0083] For example, specific scenarios include: if the ions to be detected are all of the same polarity, then the mass number change rule of the ions in the previous cycle is either increasing or decreasing; or if the ions to be detected are not grouped by polarity but only sorted by mass number, then the mass number change rule of the ions in the previous cycle is also either increasing or decreasing. In this case, the mass number change rule of the ions to be detected in the next cycle is determined to be the opposite of the mass number change rule of the ions in the previous cycle. For example, if the ions to be detected in the previous cycle were sorted in increasing order, then the ions to be detected in the next cycle will be sorted in decreasing order. For instance, the precursor ions in the first queue to be detected are first sorted by mass number from largest to smallest, then the precursor ions in the second queue are sorted by mass number from smallest to largest, then the precursor ions in the third queue are sorted by mass number from largest to smallest, and so on. In this way, when switching between cycles, the voltage change amplitude between adjacent cycles can be minimized, thereby reducing the waiting time between cycles and shortening the detection time.

[0084] For example, the rule for the change in the mass number of ions in the previous period is an even number of single changes, indicating that the rule for the change in the mass number of ions in the previous period includes both increases and decreases. It can be an increase followed by a decrease, or a decrease followed by an increase, or an increase followed by a decrease, or a decrease followed by an increase followed by a decrease, as long as it is an even number of single changes. For example, as... Figure 7The sorting method shown employs a sequence of decreasing, then increasing, then decreasing again, and then increasing again to set the radio frequency voltage of the precursor ion mass analyzer. It can be understood that for each precursor ion in the queue to be detected, the queue represents the ion queue to be detected within one cycle. The rule for determining the change in the mass number of the ions to be detected in the next cycle is the same as the rule for the change in the mass number of the ions in the previous cycle. For example, they are first divided into positive and negative ions, and then the positive and negative ions in each queue are sorted according to their mass number; the positive or negative ions in the first queue to be detected are first sorted and detected in descending order of mass number, and then the ions of the other polarity in the first queue are sorted and detected in ascending order of mass number, and so on.

[0085] For example, following the sorting method described above, the radio frequency voltage of the precursor ion mass analyzer can also be set so that the starting voltage is the minimum value. As above... Figure 8 The sorting method shown uses a sequence of increasing, decreasing, increasing again, and decreasing again.

[0086] The above-mentioned sorting and detection method for precursor ions can reduce the "inter-cycle waiting time" between different queues.

[0087] As an example, determining the interchannel overhead time based on voltage change time includes: determining the interchannel overhead time of the corresponding channel based on the voltage change time of the radio frequency voltage in the corresponding channel; and / or, determining the interchannel overhead time corresponding to the mass spectrometry detection component based on the maximum value of the radio frequency voltage in the voltage change time of the corresponding channel.

[0088] For example, according to the above-described method of setting the radio frequency voltage, each channel corresponds to a specific voltage change time. Preferably, the "inter-channel overhead time" of each channel can be adaptively set according to the voltage change time of each channel. That is, different inter-channel overhead times are set for different channels. The advantage of this is that it greatly reduces the detection time, but the inter-channel overhead time needs to be set one by one.

[0089] For example, a uniform "inter-channel overhead time" can also be used, and to ensure the smooth progress of the detection process, the uniformly set "inter-channel overhead time" can be the maximum value among the voltage change times of the corresponding channel. Of course, it can also be higher than the maximum value among the voltage change times of the corresponding channel.

[0090] Of course, the two methods can be combined. For a portion of the channels, different inter-channel overhead times can be set between different channels. For the remaining channels, the maximum value of the voltage change time corresponding to the remaining channels can be used as the unified inter-channel overhead time for the remaining channels.

[0091] As an example, the determination of the mass spectrometry detection system further includes at least one of an ion lens, a pre-rod, and a guide rod. The method for detecting the mass spectrometry parameters further includes: updating the determination of the inter-channel overhead time based on the larger value between the inter-channel overhead times corresponding to at least two of the determination of the ion lens, the determination of the pre-rod, the determination of the guide rod, the determination of the collision chamber, the determination of the parent ion mass analyzer, and the determination of the daughter ion mass analyzer.

[0092] For example, the above-described method of setting the radio frequency (RF) voltage is not limited to the precursor ion mass analyzer. It can be used for other components of the mass spectrometry detection system, such as ion lenses, pre-amplifiers, lead bars, and daughter ion mass analyzers. In some mass spectrometry detection systems, since the RF voltages of the ion lenses and pre-amplifiers typically have the same adjustment direction as the RF voltage of the quadrupole (lead bar), once the RF voltage setting method of the precursor ion mass analyzer, which mainly affects the "inter-channel overhead time," is determined, the RF voltages of the ion lenses and pre-amplifiers can be set accordingly.

[0093] For example, due to the detection cycle of the mother ion, the time spent on daughter ion detection also needs to be considered. However, since daughter ions are formed by the splitting of the mother ion, the molecular weight of daughter ions is always low and the molecular weight variation between daughter ions is not significant. Therefore, the radio frequency voltage adjustment time of the mother ion mass analyzer is usually greater than that of the daughter ion mass analyzer. For individual daughter ions with a large molecular weight difference, the corresponding waiting time can be dynamically and specially adjusted according to the difference in mass number.

[0094] For example, it is also possible to comprehensively compare the different RF voltage adjustment differences of different mass spectrometry detection components for the same mass number interval. For example, the larger RF voltage adjustment difference between the ion lens and the quadrupole can be selected as the "inter-channel overhead time" required for the current mass number interval, and then the unified "inter-channel overhead time" in all RF voltage adjustment steps can be determined.

[0095] As an example, the residence time can affect the signal-to-noise ratio and the detection limit. This application can also optimize the residence time of the MRM mode. For example, channels corresponding to high-intensity chemicals can be set with shorter residence times (e.g., 1ms-5ms), and the residence time of channels corresponding to low-response chemicals can be increased to improve the signal-to-noise ratio of low-response chemicals and lower the detection limit, thereby enabling the simultaneous detection of multiple compounds. It can be understood that the detection limit can be lowered for low-response chemicals, and the number of channels can be increased for high-response chemicals.

[0096] For example, to achieve higher throughput detection, dynamic MRM scanning can be used simultaneously, and the detection period should be shortened to 2-5 times the peak width. Assuming that the elution time of a class of compounds is 6 seconds, if a maximum of 200 channels (100 compounds, with a minimum detection time of 12 seconds) can be detected within 6 seconds, then theoretically, a maximum of 2500 compounds can be detected within 5 minutes (500 per minute, 2500 in five minutes).

[0097] The mass spectrometry parameter detection method of this application sorts the ions to be detected, including sorting by polarity and mass number. Based on the sorting results, the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component are determined, and the inter-channel overhead time is determined based on the voltage change time, so as to minimize the inter-channel overhead time, thereby shortening the detection time and achieving high-throughput sample detection.

[0098] This application also proposes a device for detecting mass spectrometry parameters.

[0099] As an example, such as Figure 9 As shown, the mass spectrometry parameter detection device includes: a sorting module 901, used to acquire the ions to be detected, sort the ions to be detected based on the characteristic information of the ions to be detected, and obtain the sorting result; and a determination module 902, used to determine the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component based on the sorting result, and to determine the inter-channel overhead time based on the voltage change time, wherein the inter-channel overhead time is the parameter adjustment waiting time when detecting different ions in the ions to be detected.

[0100] This application also proposes a computer-readable storage medium.

[0101] In this embodiment, a computer program is stored on a computer-readable storage medium, and when the computer program is executed by a processor, it implements the steps of the above-described mass spectrometry parameter detection method.

[0102] Figure 10 A block diagram of an electronic device provided in an embodiment of this application.

[0103] This application provides an electronic device, including a memory and a processor. The memory stores a computer program, and the processor executes the computer program to implement the above-mentioned method for detecting mass spectrometry parameters.

[0104] like Figure 10 As shown, for ease of understanding, embodiments of this application illustrate a specific electronic device.

[0105] Electronic devices are intended to represent various forms of digital computers, such as laptop computers, desktop computers, workstations, personal digital assistants, servers, blade servers, mainframe computers, and other suitable computers. Electronic devices can also represent various forms of mobile devices, such as personal digital processors, cellular phones, smartphones, wearable devices, and other similar computing devices. The components shown herein, their connections and relationships, and their functions are merely illustrative and are not intended to limit the implementation of the present disclosure described and / or claimed herein.

[0106] like Figure 10 As shown, the device includes a computing unit 1001, which can perform various appropriate actions and processes based on a computer program stored in a read-only memory (ROM) 1002 or a computer program loaded into a random access memory (RAM) 1003 from a storage unit 1008. The RAM 1003 may also store various programs and data required for the operation of the electronic device. The computing unit 1001, ROM 1002, and RAM 1003 are interconnected via a bus 1004. An input / output (I / O) interface 1005 is also connected to the bus 1004.

[0107] Multiple components in the electronic device are connected to the I / O interface 1005. These components include: an input unit 1006, such as a keyboard or mouse; an output unit 1007, such as various types of displays or speakers; a storage unit 1008, such as a hard disk or optical disk; and a communication unit 1009, such as a network interface card (NIC), a modem, or a wireless transceiver. The communication unit 1009 allows the electronic device to exchange information / data with other devices through computer networks such as the Internet and / or various telecommunications networks.

[0108] The computing unit 1001 can be various general-purpose and / or special-purpose processing components with processing and computing capabilities. Some examples of the computing unit 1001 include, but are not limited to, a central processing unit (CPU), a graphics processing unit (GPU), various special-purpose artificial intelligence (AI) computing chips, various computing units running machine learning model algorithms, a digital signal processor (DSP), and any suitable processor, controller, microcontroller, etc. The computing unit 1001 performs the various methods described above, such as the method for detecting mass spectrometry parameters. For example, in some embodiments, the method for detecting mass spectrometry parameters can be implemented as a computer software program, which is tangibly contained in a machine-readable medium, such as storage unit 1008. In some embodiments, part or all of the computer program can be loaded and / or installed on an electronic device via ROM 1002 and / or communication unit 1009. When the computer program is loaded into RAM 1003 and executed by the computing unit 1001, the method for detecting mass spectrometry parameters described above can be performed. Alternatively, in other embodiments, the computing unit 1001 may be configured to perform a method for detecting mass spectrometry parameters by any other suitable means (e.g., by means of firmware).

[0109] It should be noted that the logic and / or steps represented in the flowchart or otherwise described herein, for example, can be considered as a sequenced list of executable instructions for implementing logical functions, and can be specifically implemented in any computer-readable medium for use by, or in conjunction with, an instruction execution system, apparatus, or device (such as a computer-based system, a processor-included system, or other system that can fetch and execute instructions from, an instruction execution system, apparatus, or device). For the purposes of this application, "computer-readable medium" can be any means that can contain, store, communicate, propagate, or transmit programs for use by, or in conjunction with, an instruction execution system, apparatus, or device. More specific examples (a non-exhaustive list) of computer-readable media include: electrical connections (electronic devices) having one or more wires, portable computer disk drives (magnetic devices), random access memory (RAM), read-only memory (ROM), erasable and editable read-only memory (EPROM or flash memory), fiber optic devices, and portable optical disc read-only memory (CDROM). Furthermore, computer-readable media can even be paper or other suitable media on which programs can be printed, because programs can be obtained electronically, for example, by optically scanning the paper or other media, followed by editing, interpreting, or otherwise processing as necessary, and then stored in computer memory.

[0110] It should be understood that various parts of this application can be implemented using hardware, software, firmware, or a combination thereof. In the above embodiments, multiple steps or methods can be implemented using software or firmware stored in memory and executed by a suitable instruction execution system. For example, if implemented in hardware, as in another embodiment, it can be implemented using any one or a combination of the following techniques known in the art: discrete logic circuits having logic gates for implementing logical functions on data signals, application-specific integrated circuits (ASICs) having suitable combinational logic gates, programmable gate arrays (PGAs), field-programmable gate arrays (FPGAs), etc.

[0111] In the description of this application, the references to terms such as "one embodiment," "some embodiments," "example," "specific example," or "some examples," etc., indicate that a specific feature, structure, material, or characteristic described in connection with that embodiment or example is included in at least one embodiment or example of this application. In this application, the illustrative expressions of the above terms do not necessarily refer to the same embodiment or example. Furthermore, the specific features, structures, materials, or characteristics described may be combined in any suitable manner in one or more embodiments or examples.

[0112] In the description of this application, it should be understood that the terms "center", "longitudinal", "lateral", "length", "width", "thickness", "upper", "lower", "front", "rear", "left", "right", "vertical", "horizontal", "top", "bottom", "inner", "outer", "clockwise", "counterclockwise", "axial", "radial", "circumferential", etc., indicating the orientation or positional relationship based on the orientation or positional relationship shown in the accompanying drawings, are only for the convenience of describing this application and simplifying the description, and do not indicate or imply that the device or element referred to must have a specific orientation, or be constructed and operated in a specific orientation, and therefore should not be construed as a limitation of this application.

[0113] Furthermore, the terms "first," "second," etc., used in the embodiments of this application are for descriptive purposes only and should not be construed as indicating or implying relative importance, or implicitly specifying the number of technical features indicated in this embodiment. Therefore, features defined with terms such as "first" and "second" in the embodiments of this application can explicitly or implicitly indicate that the embodiment includes at least one of those features. In the description of this application, the word "multiple" means at least two or more, such as two, three, four, etc., unless otherwise explicitly and specifically defined in the embodiments.

[0114] In this application, unless otherwise explicitly specified or limited in the embodiments, the terms "installation," "connection," "joining," and "fixing" appearing in the embodiments should be interpreted broadly. For example, a connection can be a fixed connection, a detachable connection, or an integral part; it can also be a mechanical connection, an electrical connection, etc. Of course, it can also be a direct connection, or an indirect connection through an intermediate medium, or it can be the internal communication between two components, or the interaction between two components. Those skilled in the art can understand the specific meaning of the above terms in this application based on the specific implementation.

[0115] In this application, unless otherwise expressly specified and limited, "above" or "below" the second feature can mean that the first feature is in direct contact with the second feature, or that the first feature is in indirect contact with the second feature through an intermediate medium. Furthermore, "above," "on top of," and "over" the second feature can mean that the first feature is directly above or diagonally above the second feature, or simply that the first feature is at a higher horizontal level than the second feature. "Below," "below," and "under" the second feature can mean that the first feature is directly below or diagonally below the second feature, or simply that the first feature is at a lower horizontal level than the second feature.

[0116] Although embodiments of this application have been shown and described above, it is understood that the above embodiments are exemplary and should not be construed as limiting this application. Those skilled in the art can make changes, modifications, substitutions and variations to the above embodiments within the scope of this application.

Claims

1. A method of detecting a mass spectrometry parameter, characterized by, The method includes: The ions to be detected are acquired, and the ions are sorted based on their feature information to obtain a sorting result. Based on the sorting results, the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component are determined, and the inter-channel overhead time is determined based on the voltage change time. The interchannel overhead time is the parameter adjustment waiting time when detecting different ions in the ions to be detected. The feature information includes ion polarity, and the sorting of the ions to be detected based on the feature information includes: Based on the ionic polarity of the ions to be detected, the ions to be detected are sorted separately according to positive ions and negative ions; The step of sorting the ions to be detected based on their feature information further includes: Based on the ionic polarity of the ions to be detected, the ions to be detected are grouped into positive ions and negative ions; The ions to be detected in each group are sorted in order of decreasing or increasing mass number. Among them, for ion groups of different polarities, they are sorted in order of decreasing or increasing mass number based on opposite mass number change rules.

2. The method for detecting mass spectrometry parameters according to claim 1, characterized in that, The periodic cyclic detection of the ions to be detected, and the sorting of the ions to be detected based on their characteristic information, include: Based on the mass number change rule of the ions to be detected in the previous period, the mass number change rule of the ions to be detected in the next period is determined.

3. The method for detecting mass spectrometry parameters according to claim 2, characterized in that, The step of determining the mass number change rule of the ion to be detected in the next period based on the mass number change rule of the ion to be detected in the previous period includes: If the mass number change rule of the ions in the previous period is an odd number of single changes, then the mass number change rule of the ions to be detected in the next period is determined to be opposite to the mass number change rule of the ions in the previous period. If the mass number change rule of the ions in the previous period is an even number of single changes, then the mass number change rule of the ions to be detected in the next period is determined to be the same as the mass number change rule of the ions in the previous period.

4. The method for detecting mass spectrometry parameters according to claim 1, characterized in that, Based on the sorting results, the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component are determined, including: Based on the sorting results of the decreasing mass number of the ions to be detected, it is determined that the radio frequency voltage corresponding to the mass spectrometry detection component changes in a stepwise manner from the first voltage value to the second voltage value, and the voltage change time of the radio frequency voltage in the corresponding channel is determined according to the change amplitude of the mass number of the ions to be detected in adjacent channels. Based on the sorting results of the increasing mass number of the ions to be detected, it is determined that the radio frequency voltage corresponding to the mass spectrometry detection component changes in a stepwise manner from the third voltage value to the fourth voltage value, and the voltage change time of the radio frequency voltage in the corresponding channel is determined according to the change amplitude of the mass number of the ions to be detected in adjacent channels. Wherein, the first voltage value is greater than the second voltage value, and the third voltage value is less than the fourth voltage value.

5. The method for detecting mass spectrometry parameters according to claim 4, characterized in that, The determination of inter-channel overhead time based on the voltage change time includes: The inter-channel overhead time of the corresponding channel is determined based on the voltage change time of the radio frequency voltage in the corresponding channel. And / or, The inter-channel overhead time of the mass spectrometry detection component is determined based on the maximum value of the radio frequency voltage during the voltage change time of the corresponding channel.

6. The method for detecting mass spectrometry parameters according to claim 1, characterized in that, The method for detecting the mass spectrometry parameters is applied to a mass spectrometry detection system, which includes the following components arranged sequentially: An ion source used to generate the parent ion. A quadrupole used to guide and focus an ion beam; A precursor ion mass analyzer for selectively passing precursor ions with a set mass number. Collision chamber used to split the parent ion into daughter ions. A daughter ion mass analyzer for selectively detecting daughter ions with a set mass number. A detector used to detect the sub-ions output by the sub-ion mass analyzer.

7. The method for detecting mass spectrometry parameters according to claim 6, characterized in that, The mass spectrometry detection system further includes at least one of an ion lens, a pre-rod, and a guide rod, and the method further includes: The inter-channel overhead time is updated based on the larger value among the inter-channel overhead times corresponding to at least two of the ion lens, the pre-rod, the guide rod, the collision chamber, the mother ion mass analyzer, and the daughter ion mass analyzer.

8. A device for detecting mass spectrometry parameters, characterized in that, The device includes: The sorting module is used to acquire ions to be detected, sort the ions to be detected based on their feature information, and obtain a sorting result. The determination module is used to determine the voltage change characteristics and voltage change time of the radio frequency voltage corresponding to the mass spectrometry detection component based on the sorting results, and to determine the inter-channel overhead time based on the voltage change time; the inter-channel overhead time is the parameter adjustment waiting time when detecting different ions in the ions to be detected. The feature information includes ion polarity, and the sorting module is further configured to: sort the ions to be detected separately according to positive ions and negative ions based on the ion polarity of the ions to be detected; The sorting module is further configured to: group the ions to be detected according to their ionic polarity as positive ions and negative ions; and sort the ions to be detected in each group in descending or ascending order of their mass number. Among them, for ion groups of different polarities, they are sorted in order of decreasing or increasing mass number based on opposite mass number change rules.

9. An electronic device, characterized in that, The device includes a memory and a processor, the memory storing a computer program, and the processor executing the computer program to implement the steps of the mass spectrometry parameter detection method according to any one of claims 1-7.

10. A computer-readable storage medium, characterized in that, It stores a computer program, which, when executed by a processor, implements the steps of the mass spectrometry parameter detection method according to any one of claims 1-7.

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