Methods, apparatuses, devices, media, and products for multiple reaction monitoring

Abstract

Embodiments of the present application disclose a kind of multiple reaction monitoring method, device, equipment, medium and product. Among them, the method comprises: for any ion pair in any monitoring group, based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair, the life cycle span set of the ion pair is determined, wherein the life cycle span set includes at least one acquisition time interval corresponding to the monitoring group;For multiple ion pairs belonging to the same compound, the union set of the life cycle span set corresponding to multiple ion pairs belonging to the same compound is taken, and the union set result is used as the target life cycle span set corresponding to each ion pair of the compound;For any ion pair, the ion pair is monitored based on the target life cycle span set corresponding to the ion pair, and the monitoring result of the ion pair is obtained. Through the present application, high-precision multiple reaction monitoring can be realized.

Description

Technical Field

[0001] This application relates to the field of mass spectrometry analysis instruments and data processing technology, and in particular to a method, apparatus, equipment, medium and product for multi-reaction monitoring. Background Technology

[0002] The chromatography-triple quadrupole mass spectrometry (LC / GC-TQ) system is currently the most fundamental quantitative analysis instrument in the fields of pesticide residue detection, veterinary drug residue detection, food safety detection, and clinical diagnostics. The core operating mode of the LC / GC-TQ is Multiple Reaction Monitoring (MRM). In this mode, the instrument cyclically scans preset ion pairs (mother ion → daughter ion), allocating a dwell time for each ion pair for signal acquisition.

[0003] Because triple quadrupole mass spectrometers have a physical limit to their scanning speed, the number of ion channels that can be acquired per unit time (i.e., the number of ion pairs acquired in parallel) is limited. When hundreds of target compounds need to be detected simultaneously in a single injection (e.g., 398 pesticide residues, corresponding to 796 MRM ion pairs), if all ion pairs are acquired simultaneously over the entire liquid chromatography run time, the residence time of each ion pair will be compressed to an extremely low level (e.g., less than 1 millisecond). This results in a significant decrease in detection sensitivity and data reproducibility, failing to meet the requirements of quantitative analysis.

[0004] To address this issue, existing technologies employ retention time-based acquisition window scheduling strategies (commonly known as scheduled MRM or timed MRM): Based on the chromatographic retention time (RT) of a compound, the entire liquid chromatography run time is divided into a series of acquisition time windows. Within each time window, only the ion pairs corresponding to the compounds that elute during that time period are acquired, thus maintaining a sufficiently low number of parallel ion channels within each time segment to ensure the residence time of each ion pair and the quality of data acquisition. While these technologies employ retention time-based acquisition window scheduling strategies, they have several inherent limitations that affect the accuracy and reliability of multiple reaction monitoring. Summary of the Invention

[0005] In view of this, this application provides a method, apparatus, equipment, medium, and product for multi-reaction monitoring to achieve high-precision multi-reaction monitoring.

[0006] This application provides the following solution: In a first aspect, a method for multiple reaction monitoring is provided, the method comprising: The labeling information corresponding to multiple ion pairs in multiple reaction monitoring is obtained, and the labeling information includes at least retention time and chromatographic peak width. The multiple ion pairs are sorted based on the retention time to obtain an ion pair sequence arranged according to the chromatographic elution time. The total number of ion pairs and the residence time of ion pairs are obtained. An instrument capacity threshold is determined based on the residence time of the ion pairs. The number of monitoring groups is determined based on the total number of ion pairs and the instrument capacity threshold. The ion pairs in the ion pair sequence are sequentially assigned to different monitoring groups according to the retention time. For any two adjacent monitoring groups, the first retention time corresponding to the termination ion pair in the previous monitoring group and the second retention time corresponding to the starting ion pair in the next monitoring group are obtained. A time segmentation point is determined based on the first retention time and the second retention time. Boundary thresholds for the acquisition time intervals corresponding to the two monitoring groups are generated based on the time segmentation point. For any ion pair in any monitoring group, the lifetime span set of the ion pair is determined based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair, wherein the lifetime span set includes at least one acquisition time interval corresponding to the monitoring group. For multiple ion pairs belonging to the same compound, the union of the lifetime span sets corresponding to the multiple ion pairs belonging to the same compound is taken, and the union result is used as the target lifetime span set corresponding to each ion pair under that compound. For any ion pair, the ion pair is monitored based on the target lifetime span set corresponding to the ion pair to obtain the monitoring result of the ion pair.

[0007] Optionally, determining the instrument capacity threshold based on the ion pair residence time includes: The reciprocal of the residence time of the ion pair is used as the instrument capacity threshold; or, The instrument capacity threshold is determined based on the channel stabilization time, channel switching time, inter-cycle stabilization time, and inter-group switching stabilization time.

[0008] Optionally, determining the time segmentation point based on the first retention time and the second retention time includes: Use the arithmetic mean of the first retention time and the second retention time as the time division point; or... Obtain the first weight corresponding to the first retention time and the second weight corresponding to the second retention time, and determine the time segmentation point based on the first retention time, the first weight, the second retention time, and the second weight; or... Obtain a fixed dwell bias, determine the arithmetic mean of the first dwell time and the second dwell time, and determine the time segmentation point based on the fixed dwell bias and the arithmetic mean.

[0009] Optionally, the boundary threshold of the collection time interval includes the expected start time and the expected end time; The step of generating boundary thresholds for the acquisition time intervals corresponding to the two monitoring groups based on the time segmentation points includes: The time division point is used as the expected end time of the previous monitoring group and the time division point is used as the expected start time of the next monitoring group.

[0010] Optionally, determining the lifetime span set of the ion pair based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair includes: For any ion pair in the current monitoring group, the expected end time is determined based on the retention time and the chromatographic peak width corresponding to the ion pair. If the expected end time is greater than the expected termination time in the boundary threshold, the next monitoring group of the current monitoring group is added to the backward expansion group, and the expected end time is continued to be determined as greater than the expected termination time of the next monitoring group until the first expansion stop condition is met, and the backward expansion group with the expansion completed is obtained. For any ion pair in the current monitoring group, the expected start time is determined based on the retention time of the ion pair and the chromatographic peak width. If the expected start time is less than the expected start time in the boundary threshold, the previous monitoring group of the current monitoring group is added to the forward expansion group, and the expected start time is continued to be determined as to whether the expected start time is less than the expected start time of the previous monitoring group, until the second expansion stop condition is met, and the forward expansion group with the expansion completed is obtained. The lifetime span set of the ion pair is determined based on the current monitoring group, the completed backward expansion group, and the completed forward expansion group.

[0011] Optionally, before monitoring the ion pair based on the target lifecycle spanning set corresponding to the ion pair to obtain the monitoring result of the ion pair, the method further includes: A global check is performed on the target lifetime span set corresponding to each ion pair. If the check results are all positive, a multi-reaction monitoring parameter table is generated; otherwise, the number of monitoring groups is adjusted, and the target lifetime span set corresponding to each ion pair is updated based on the adjusted number of monitoring groups. The global check includes at least one of the following: Determine whether the target lifetime span set corresponding to each ion pair is not an empty set; Determine whether the target lifetime spans the same set for multiple ion pairs belonging to the same compound. Determine whether the number of concurrent ion pairs within the acquisition time interval corresponding to any monitoring group in the target life cycle spans the set is not greater than the instrument capacity threshold. Determine whether the expected start time of the latter monitoring group is not less than the expected end time of the former monitoring group in any two adjacent monitoring groups. Determine whether the expected end time of the ion pair is not greater than the expected end time of the target lifetime spanning the set corresponding to the ion pair.

[0012] Secondly, a multi-reaction monitoring device is provided, the device comprising: The ion pair sorting unit is configured to acquire labeling information corresponding to multiple ion pairs in multiple reaction monitoring, the labeling information including at least retention time and chromatographic peak width, and sort the multiple ion pairs based on the retention time to obtain an ion pair sequence arranged according to the chromatographic elution time. The monitoring group allocation unit is configured to acquire the total number of ion pairs and the residence time of ion pairs, determine the instrument capacity threshold based on the residence time of the ion pairs, determine the number of monitoring groups based on the total number of ion pairs and the instrument capacity threshold, and allocate the ion pairs in the ion pair sequence to different monitoring groups in order of their residence time. The monitoring group boundary threshold generation unit is configured to, for any two adjacent monitoring groups, obtain the first retention time corresponding to the termination ion pair in the previous monitoring group and the second retention time corresponding to the starting ion pair in the next monitoring group, determine the time division point based on the first retention time and the second retention time, and generate the boundary threshold of the acquisition time interval corresponding to the two monitoring groups based on the time division point. The lifecycle span set determination unit is configured to determine the lifecycle span set of any ion pair in any monitoring group based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair, wherein the lifecycle span set includes at least one acquisition time interval corresponding to the monitoring group. The lifecycle span set union unit is configured to, for multiple ion pairs belonging to the same compound, take the union of the lifecycle span sets corresponding to the multiple ion pairs belonging to the same compound, and use the union result as the target lifecycle span set corresponding to each ion pair under that compound. The monitoring result determination unit is configured to monitor any ion pair based on the target lifetime span set corresponding to the ion pair, and obtain the monitoring result of the ion pair.

[0013] Thirdly, a computer-readable storage medium is provided having a computer program stored thereon, which, when executed by a processor, implements the steps of the method described in any one of the first aspects above.

[0014] Fourthly, an electronic device is provided, comprising: One or more processors; and A memory associated with the one or more processors, the memory being used to store program instructions that, when read and executed by the one or more processors, perform the steps of the method described in any one of the first aspects above.

[0015] Fifthly, a computer program product is provided, comprising a computer program that, when executed by a processor, implements the steps of the method described in any one of the first aspects.

[0016] According to the specific embodiments provided in this application, the following technical effects are disclosed: 1) This application first globally sorts multiple ion pairs based on retention time and determines the number of monitoring groups according to instrument capacity thresholds, realizing feedforward global grouping optimization, so that the distribution of ion pairs in each monitoring group is constrained by the instrument's concurrent capacity from the beginning; secondly, it determines the time segmentation point based on the retention time of ion pairs at the boundary of adjacent monitoring groups and generates the boundary threshold of the acquisition time interval, realizing structured global time segmentation; thirdly, it performs bidirectional adaptive expansion of the acquisition time interval based on the chromatographic peak width of each ion pair, determining the lifetime span set of each ion pair, so that even if the retention time drifts slightly, the chromatographic peak data can still be completely acquired; finally, it takes the union of the lifetime span sets of multiple ion pairs belonging to the same compound, ensuring that quantitative ion pairs and qualitative ion pairs of the same compound are acquired synchronously in the same acquisition time interval, ensuring the synchronous acquisition of qualitative confirmatory information and quantitative data, thereby improving the accuracy and reliability of the analytical results.

[0017] 2) This application provides a simplified reciprocal mode and a refined multi-time-series parameter integrated calculation mode, which enables the accurate acquisition of the maximum number of ion pairs that the instrument can accommodate per unit period under different instrument conditions and accuracy requirements. This prevents over-estimation of the capacity threshold from causing concurrent ion pair overload, insufficient residence time and decreased sensitivity in a certain time period during subsequent grouping, while also avoiding underestimation and wasting valuable acquisition channel resources. This improves the universality and grouping accuracy of the method on chromatograph-triple quadrupole mass spectrometers of different manufacturers and models.

[0018] 3) This application provides three methods for determining the segmentation point: arithmetic mean, weighted average, and bias. This allows for flexible adjustment of the boundary position based on the density difference between the front and back segments of the actual chromatographic elution curve or the distribution of high-noise regions. This ensures that the segmentation point falls as close as possible to regions with sparse ion pairs or stable signals. This avoids unnecessarily splitting the complete chromatographic peak into different acquisition segments, reduces the redundant span of subsequent peak width expansion, and improves the adaptability of the global segmentation scheme to complex chromatographic distributions and the integrity of data acquisition.

[0019] 4) This application directly assigns the same time segmentation point to the boundary of two adjacent groups, so that the end time of the previous group and the start time of the next group completely coincide. Mathematically, this strictly guarantees the continuity of the global time axis, completely eliminates the possibility of ion pair missing caused by the gap between segments, avoids repeated acquisition and timing conflicts that may be caused by the overlap between segments, simplifies the boundary generation logic and improves the determinism of the scheme.

[0020] 5) Through the above-mentioned recursive backward expansion and forward expansion, this application can automatically identify all acquisition time periods spanned by the ion pair chromatographic peak, ensuring that even if the retention time drifts or the peak width is large, the entire signal of the peak is included in the span set and acquired within the corresponding time period, avoiding partial loss of peak data caused by rigid cutting of window boundaries, thereby improving data integrity and robustness to retention time drift while maintaining the parallel channel capacity under control.

[0021] 6) This application introduces an automatic closed-loop verification and back-off correction mechanism with multiple dimensions, including integrity, consistency, capacity, timing, and overflow, before the final monitoring is performed. This can completely eliminate the defects of the segmentation scheme caused by improper parameter settings or extreme data distribution, and ensure that the output MRM monitoring parameter table always meets the requirements of instrument hardware limits and logical self-consistency. It realizes reliable automatic segmentation without manual intervention throughout the entire process, and greatly reduces the risk of analysis failure due to human error in the construction of multi-compound methods.

[0022] Of course, any product implementing this application does not necessarily need to achieve all of the advantages described above at the same time. Attached Figure Description

[0023] To more clearly illustrate the technical solutions in the embodiments of this application or the prior art, the drawings used in the embodiments will be briefly introduced below. Obviously, the drawings described below are only some embodiments of this application. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0024] Figure 1 This is a system architecture diagram applicable to the embodiments of this application.

[0025] Figure 2 This is a flowchart of a multi-reaction monitoring method provided in an embodiment of this application.

[0026] Figure 3 The flowchart of the LC-TQ MRM automatic time segmentation algorithm provided for the embodiments of this application is shown.

[0027] Figure 4A This is a schematic diagram illustrating the process of ion-pair chromatographic peak cross-segment expansion and union of the same compound, provided in the embodiments of this application.

[0028] Figure 4B The chromatogram of 398 pesticide residues obtained by a single injection is shown in the embodiment of this application.

[0029] Figure 5 This is a schematic block diagram of a multi-reaction monitoring device provided in an embodiment of this application.

[0030] Figure 6 A schematic block diagram of an electronic device provided in an embodiment of this application. Detailed Implementation

[0031] The technical solutions of the embodiments of this application will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of this application, and not all embodiments. All other embodiments obtained by those skilled in the art based on the embodiments of this application are within the scope of protection of this application.

[0032] The terminology used in the embodiments of this invention is for the purpose of describing particular embodiments only and is not intended to limit the invention. The singular forms “a,” “the,” and “the” as used in the embodiments of this invention and the appended claims are also intended to include the plural forms unless the context clearly indicates otherwise.

[0033] It should be understood that the term "and / or" used in this article is merely a description of the relationship between related objects, indicating that three relationships can exist. For example, A and / or B can represent: A existing alone, A and B existing simultaneously, and B existing alone. Additionally, the character " / " in this article generally indicates that the preceding and following related objects have an "or" relationship.

[0034] Depending on the context, the word "if" as used here can be interpreted as "when," "when," "in response to determination," or "in response to detection." Similarly, depending on the context, the phrase "if determination" or "if detection (of the stated condition or event)" can be interpreted as "when determination," "in response to determination," "when detection (of the stated condition or event)," or "in response to detection (of the stated condition or event)."

[0035] Currently, in Multiple Reaction Monitoring (MRM) data acquisition, instruments need to cyclically scan multiple preset ion pairs, with each ion pair allocated a residence time for signal acquisition. When a large number of ion pairs need to be monitored simultaneously in a single injection, if all ion pairs are acquired simultaneously throughout the entire chromatographic run, the residence time of each ion pair will be compressed to an extremely low level, resulting in a significant decrease in detection sensitivity and data reproducibility. Although related technologies employ a retention time-based acquisition window scheduling strategy, such technical solutions have several inherent limitations due to their own principles. First, they lack a global time segmentation and grouping optimization mechanism: the independent windows of each compound are set independently on the time axis. When the windows of a large number of compounds highly overlap in a certain period, the total number of ion pairs acquired in parallel during that period may still exceed the instrument's hardware capacity. Furthermore, related technologies typically do not actively perform global grouping management for all ion pairs, and users often need to manually adjust the parameters of each window to indirectly control the number of parallel channels. Second, the acquisition window width is not adaptively correlated with the actual chromatographic peak width: the window width is mostly set by the user as a global default value or manually adjusted for individual compounds, and cannot be automatically differentiated to set the optimal width according to the actual chromatographic peak width of each compound; setting the window too wide will waste limited instrument channel resources, while setting it too narrow may lead to truncated chromatographic peaks and incomplete data acquisition. Third, there is insufficient tolerance for retention time drift: in order to keep the number of parallel ion channels within the instrument capacity, users are usually forced to set a narrow acquisition window, but chromatographic retention time is prone to drift under the influence of factors such as column aging, changes in mobile phase, and differences between systems of instruments; under narrow window conditions, even a small retention time shift may cause the chromatographic peak to move partially or completely out of the preset window, resulting in missed detection of target compounds or quantitative deviation. Fourth, there is a lack of a mechanism to ensure consistency in the acquisition of multiple ion pairs for the same compound: In MRM analysis, at least one quantitative ion pair and one qualitative ion pair are usually configured for each compound. In scheduling schemes without consistency constraints for the same compound, the window parameters of each ion pair are set independently. Whether qualitative and quantitative data can be acquired synchronously depends on manual verification of the window parameters. There is a lack of mandatory constraints at the algorithm level, making it difficult to stably meet the regulatory requirements for multiple confirmation standards such as ion abundance ratio, thus affecting the accuracy and reliability of the analytical results. Fifth, data post-processing efficiency is low: Under the scheduling method of independent windows for each ion pair, the data acquisition time periods of each ion pair are independent and fragmented. The data files generated by single-needle injection have a large number of channels and the data start time of each channel is different. When opening, indexing and rendering such data, the data processing software needs to traverse a large number of channels and process the scattered start and end times. When the number of ion pairs is large, it is easy to have slow opening speed and interface lag, which affects the efficiency of data verification and analysis.Sixth, the method is complex to implement: Ion-pair independent window scheduling requires setting and adjusting parameters such as window width and residence time for each compound. Parameter setting relies on user experience and repeated trial and error, resulting in a long and difficult method development cycle, and poor consistency among methods built by different operators. Seventh, the instrument-side scheduling and method deployment consume a lot of resources: The ion-pair independent window scheduling method requires the instrument acquisition engine to maintain independent start and end times for each ion pair and determine the window state of each ion pair one by one in each acquisition cycle. As the number of ion pairs increases to hundreds or even thousands, the number of scheduling entries that need to be transmitted and parsed during method deployment is enormous, and the instrument firmware needs to maintain many timed switching states, consuming a lot of communication bandwidth, storage space, and processing resources. The time consumed by method deployment and startup increases significantly with the scale of ion pairs.

[0036] In view of this, this application provides a new approach. To facilitate understanding of this application, the system architecture on which this application is based will first be described. Figure 1 An exemplary system architecture that can be applied to embodiments of this application is shown, such as Figure 1 As shown, the mass spectrometry data acquisition and control system may include: a memory, a processor, and a mass spectrometer hardware interface connected to the processor; The memory stores a computer program, which, when executed by the processor, implements the multi-reaction monitoring method described in any of the embodiments of this application, and sends the generated final target lifecycle span set and MRM monitoring parameter table to the chromatography-triple quadrupole mass spectrometer for data acquisition via a hardware interface.

[0037] It should be understood that Figure 1 The number of memory, processor, and mass spectrometer hardware interfaces shown is merely illustrative. Depending on implementation needs, any number of memory, processor, and mass spectrometer hardware interfaces can be included.

[0038] Figure 2 This is a flowchart of a multi-response monitoring method provided in an embodiment of this application. The method can be performed by… Figure 1 The mass spectrometry data acquisition and control system shown is executed. For example... Figure 2 As shown, the method may include the following steps: Step 201: Obtain the labeling information corresponding to multiple ion pairs in multiple reaction monitoring. The labeling information includes at least the retention time and chromatographic peak width. Sort the multiple ion pairs based on the retention time to obtain an ion pair sequence that follows the chromatographic elution time order.

[0039] Step 202: Obtain the total number of ion pairs and the residence time of ion pairs. Determine the instrument capacity threshold based on the residence time of ion pairs. Determine the number of monitoring groups based on the total number of ion pairs and the instrument capacity threshold. Assign the ion pairs in the ion pair sequence to different monitoring groups in order of their retention time.

[0040] Step 203: For any two adjacent monitoring groups, obtain the first retention time corresponding to the termination ion pair in the previous monitoring group and the second retention time corresponding to the starting ion pair in the next monitoring group. Determine the time division point based on the first retention time and the second retention time, and generate the boundary threshold of the acquisition time interval corresponding to the two monitoring groups based on the time division point.

[0041] Step 204: For any ion pair in any monitoring group, determine the lifetime span set of the ion pair based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair, wherein the lifetime span set includes at least one acquisition time interval corresponding to the monitoring group.

[0042] Step 205: For multiple ion pairs belonging to the same compound, take the union of the lifetime span sets corresponding to the multiple ion pairs belonging to the same compound, and use the union result as the target lifetime span set corresponding to each ion pair under the compound.

[0043] Step 206: For any ion pair, monitor the ion pair based on the target lifetime span set corresponding to the ion pair to obtain the monitoring result of the ion pair.

[0044] As can be seen from the above process, this application first globally sorts multiple ion pairs based on retention time and determines the number of monitoring groups according to the instrument capacity threshold, realizing feedforward global grouping optimization, so that the distribution of ion pairs in each monitoring group is constrained by the instrument's concurrent capacity from the beginning; secondly, it determines the time segmentation point based on the retention time of ion pairs at the boundary of adjacent monitoring groups and generates the boundary threshold of the acquisition time interval, realizing structured global time segmentation; thirdly, it performs bidirectional adaptive expansion of the acquisition time interval based on the chromatographic peak width of each ion pair, determining the lifetime span set of each ion pair, so that even if the retention time drifts slightly, the chromatographic peak data can still be completely acquired; finally, it takes the union of the lifetime span sets of multiple ion pairs belonging to the same compound, ensuring that the quantitative ion pairs and qualitative ion pairs of the same compound are acquired synchronously in the same acquisition time interval, ensuring the synchronous acquisition of qualitative confirmatory information and quantitative data, thereby improving the accuracy and reliability of the analytical results.

[0045] The following describes in detail each step of the above process and the effects that can be further produced, with reference to the embodiments. It should be noted that the terms "first" and "second" used in this disclosure do not have limitations in terms of size, order, or quantity, but are only used to distinguish them in name.

[0046] First, the above step 201, namely "obtaining the labeling information corresponding to multiple ion pairs in multiple reaction monitoring, wherein the labeling information includes at least retention time and chromatographic peak width, sorting the multiple ion pairs based on the retention time, and obtaining an ion pair sequence arranged according to the chromatographic elution time sequence", will be described in detail with reference to the embodiments.

[0047] The labeling information refers to the data items used to characterize and schedule the acquisition behavior of each ion pair during the data acquisition process of chromatography-triple quadrupole mass spectrometry (GC-MS). The labeling information includes at least retention time and peak width. In some embodiments, the labeling information may also include compound name, ion type identifier (e.g., quantitative or qualitative ion pair), parent ion mass-to-charge ratio, daughter ion mass-to-charge ratio, and polarity. Retention time is used to determine the elution sequence of ion pairs during chromatographic separation, providing a timeline reference for subsequent global sorting and grouping. Peak width characterizes the actual signal duration of the ion pair; peak width can be baseline peak width, half-maximum width, or peak width standard deviation, etc. In some embodiments, peak width can be read compound-by-compound, or a uniform default value can be used when peak width data is unavailable. Using differentiated peak width values ​​allows the acquisition time coverage of different compounds to be adaptively adjusted according to their actual chromatographic behavior, avoiding the problems of excessively narrow windows (missing peak data) or excessively wide windows (wasting ion channel resources) caused by a uniform fixed window width.

[0048] After obtaining the labeling information, multiple ion pairs are sorted based on retention time to obtain an ion pair sequence arranged according to the chromatographic elution time order. This sorting ensures that all ion pairs are arranged strictly in ascending order of retention time, from the earliest elution with a retention time of 3.96 min to the latest elution with a retention time of 26.65 min. In some embodiments, for multiple ion pairs belonging to the same compound (e.g., quantitative and qualitative ion pairs), if the retention times are the same, intra-group topological sorting can be further performed, for example, enforcing a priority order for quantitative ion pairs over qualitative ion pairs. Intra-group topological sorting ensures that quantitative ion pairs of the same compound are preferentially arranged in the sequence, which is beneficial for the spatial proximity of homologous ion pairs in subsequent grouping processes and reduces the computational complexity of subsequent consistency merging steps.

[0049] The following describes in detail step 202, namely, "obtaining the total number of ion pairs and the residence time of ion pairs, determining the instrument capacity threshold based on the residence time of ion pairs, determining the number of monitoring groups based on the total number of ion pairs and the instrument capacity threshold, and sequentially assigning the ion pairs in the ion pair sequence to different monitoring groups according to the retention time order", with reference to the embodiments.

[0050] The total number of ion pairs refers to the number of ion pairs to be detected. For example, in a food safety testing project, 398 pesticide residues need to be detected, which includes 796 MRM ion pairs. The ion pair residence time is the signal acquisition duration allocated to each ion pair in a single scan. For example, the ion pair residence time can be 0.01 seconds or within the range of 0.005-0.100 seconds.

[0051] The instrument capacity threshold characterizes the maximum number of ion pairs that the instrument can acquire in parallel within a unit time period. It should be noted that the instrument capacity threshold transforms the upper limit of the physical scanning speed of the instrument hardware into a quantifiable constraint, providing a clear mathematical basis for subsequently determining the number of monitoring groups, and ensuring that the number of concurrent ion pairs in each monitoring group does not exceed the actual processing capacity of the instrument.

[0052] In some embodiments, the reciprocal of the ion pair residence time can be used as the instrument capacity threshold, i.e., n = 1 / t_i, where t_i represents the ion pair residence time. Using the reciprocal of the ion pair residence time as the capacity threshold is a simplified capacity estimation method, suitable for scenarios where precise correction of the instrument's underlying timing parameters is not required.

[0053] In another implementation, channel stabilization time, channel switching time, inter-cycle stabilization time, and inter-group switching stabilization time can be obtained, and the instrument capacity threshold can be determined based on the ion pair residence time, channel stabilization time, channel switching time, inter-cycle stabilization time, and inter-group switching stabilization time.

[0054] For example, the formula for calculating the instrument capacity threshold is: n= (1-t_cyc-t_p) / (t_i+t_s+t_c) ; Where t_i is the ion pair residence time, t_s is the channel settling time, t_c is the channel switching time, t_cyc is the inter-cycle settling time, and t_p is the inter-group switching settling time. · This indicates a rounding down operation. This calculation method incorporates the instrument's underlying timing constraints into the capacity calculation, deducting system overhead time that cannot be used for signal acquisition from the unit time period. This makes the calculated capacity threshold more accurately reflect the instrument's actual concurrent acquisition capability, avoiding insufficient dwell time in actual operation due to overestimation of capacity.

[0055] The number of monitoring groups is determined by the ratio between the total number of ion pairs and the instrument capacity threshold. By determining the number of monitoring groups through feedforward calculation, the grouping scheme is subject to the global constraint of the instrument's concurrent capacity from the beginning, avoiding the inefficient process of allocating data first, discovering insufficient capacity, and then making adjustments.

[0056] For example, a tolerance bias model can be introduced, i.e., G = ±a, where a represents the adjustment margin, typically a m represents the total number of ion pairs, n represents the instrument capacity threshold, and G represents the number of monitoring groups. For example, if a=1, then... Group. This can then be... The sorted ion pairs are allocated along the time axis, and each pair can be allocated... m / G There are approximately 88 or 89 ion pairs. It should be noted that even distribution along the time axis ensures the continuity and balance of each monitoring group in the time dimension, so that the subsequently generated collection time intervals are evenly distributed along the time axis, avoiding excessive concentration of ion pairs in certain time periods that would exceed the instrument capacity.

[0057] The following describes in detail step 203, namely, "For any two adjacent monitoring groups, obtain the first retention time corresponding to the termination ion pair in the previous monitoring group and the second retention time corresponding to the starting ion pair in the next monitoring group, determine the time division point based on the first retention time and the second retention time, and generate the boundary threshold of the acquisition time interval corresponding to the two monitoring groups based on the time division point".

[0058] In this embodiment, the terminating ion pair is the ion pair with the longest retention time in the previous monitoring group, and the starting ion pair is the ion pair with the shortest retention time in the subsequent monitoring group. Extracting the retention times of two ion pairs at the boundary between adjacent monitoring groups constitutes a transition interval, providing a precise time reference for subsequently determining time division points within this interval.

[0059] A time division point is a time node determined according to a preset rule at the boundary between any two adjacent monitoring groups, within the transition interval formed by the retention time of the terminating ion pair of the previous monitoring group and the retention time of the starting ion pair of the subsequent monitoring group. It is used to generate the boundary of the collection time interval between adjacent monitoring groups.

[0060] In some embodiments, the arithmetic mean of the first retention time and the second retention time can be used as the time division point. The arithmetic mean method places the time division point at the exact midpoint between the retention times of two adjacent ion pairs, achieving a symmetrical division of the two monitoring groups. It is simple to calculate and can obtain a balanced time period allocation when the retention time interval between adjacent ion pairs is uniform.

[0061] In other embodiments, a first weight corresponding to a first retention time and a second weight corresponding to a second retention time can be obtained, and time division points can be determined based on the first retention time, the first weight, the second retention time, and the second weight. Weighted interpolation allows for asymmetric adjustments to the position of time division points based on the actual chromatographic environment (e.g., noise levels in different regions, differences in ion pair density, etc.). For example, when the initial region of a later monitoring group has high noise, a larger weight can be assigned to the later group to shift the division point backward, thereby avoiding the influence of high-noise regions on the acquisition quality of the terminal ion pairs of the previous monitoring group.

[0062] Alternatively, a fixed residence bias can be obtained, and the arithmetic mean of the first and second retention times can be determined. The time division point can then be determined based on the fixed residence bias and this arithmetic mean. For example, the fixed residence bias could be 0.005 min, the arithmetic mean could be 8.525 min, and the time division point = 8.525 - 0.005 = 8.520 min. It should be noted that by introducing a fixed residence bias to systematically shift the arithmetic mean, additional acquisition time margin can be reserved for specific directions (e.g., the terminal ion pairs of the previous monitoring group), which is particularly useful when the chromatographic system is known to exhibit a unidirectional retention time drift trend.

[0063] The above three methods for determining time division points allow the system to flexibly select boundary generation strategies according to different chromatographic environments and accuracy requirements, providing multi-level boundary determination methods from basic to refined, ranging from simple arithmetic averages to weighted interpolation and then to adjustments with bias.

[0064] After determining the time segmentation points, boundary thresholds are generated for the acquisition time intervals corresponding to the two monitoring groups. These boundary thresholds define the effective acquisition range of each monitoring group on the time axis, dividing the continuous chromatographic run time axis into structured global time segments. Each time segment corresponds to the acquisition time interval of a monitoring group, achieving structured management of global time segments.

[0065] In some embodiments, the boundary thresholds of the acquisition time interval include the expected start time and the expected end time; generating the boundary thresholds of the acquisition time intervals corresponding to the two monitoring groups based on the time division points includes: using the time division point as the expected end time of the previous monitoring group and the time division point as the expected start time of the next monitoring group.

[0066] The expected start time defines the point at which the monitoring group begins data collection, and the expected end time defines the point at which the monitoring group ceases data collection. These expected start and end times, serving as boundary thresholds, define a clear and effective data collection range for each monitoring group on the timeline, ensuring that subsequent bidirectional extended verification and global constraint verification have accurate time benchmarks for comparison.

[0067] By using time division points as the expected end time of the previous monitoring group and as the expected start time of the next monitoring group, and by using the same time division point as both the end time of the previous monitoring group and the start time of the next monitoring group, seamless connection of adjacent acquisition time intervals on the time axis is achieved. This ensures that the chromatographic operation time axis is completely covered without any gaps, while also satisfying the non-overlapping constraint.

[0068] For example, the first retention time of the terminating ion pair in the G_i monitoring group and the second retention time of the starting ion pair in the G_i+1 monitoring group are extracted. For instance, if the first retention time is 8.50 min and the second retention time is 8.55 min, the time segment point calculated by arithmetic mean is 8.525 min; if the first weight is 0.3 and the second weight is 0.7, the time segment point calculated by weighted interpolation can be 8.535 min. This time segment point is used as the expected termination time of the G_i monitoring group and the expected start time of the G_i+1 monitoring group. The expected start time of the first monitoring group is zero, and the expected termination time of the last monitoring group can be determined based on the retention time of the last target analyte and a preset delay compensation. The preset delay compensation can be adjusted according to the total liquid chromatography run time and the subsequent mobile phase rinsing stage; for example, the preset delay compensation can be 1 minute.

[0069] The following describes in detail step 204, namely, "For any ion pair in any monitoring group, the lifetime span set of the ion pair is determined based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair, wherein the lifetime span set includes at least one acquisition time interval corresponding to the monitoring group", with reference to the embodiments.

[0070] The lifecycle span set refers to the collection time interval for a single ion pair, consisting of its current monitoring group and at least one additional forward or backward adjacent monitoring group that needs to be added after peak width bidirectional expansion determination. This set covers the complete chromatographic peak signal of the ion pair from the expected start to the expected end. This set contains at least one collection time interval corresponding to a monitoring group. For example, when the expected end time of the ion pair exceeds the boundary of its current group, its backward monitoring group is included in the set; conversely, when the expected start time is earlier than the boundary of its current group, the forward monitoring group is also included, thus constructing a set of group numbers that ensures full peak acquisition.

[0071] The lifetime spanning across the set means that the actual acquisition range of each ion pair is no longer limited to a single time period of its initial monitoring group, but rather adaptively extends to adjacent time periods based on its chromatographic peak width, ensuring that complete chromatographic peak data is acquired. This mechanism naturally provides tolerance for retention time drift; even if the actual retention time of the ion pair drifts slightly, as long as the drift does not exceed the peak width coverage range, the chromatographic peak data can still be acquired completely.

[0072] In some embodiments, the lifecycle span set of ion pairs is determined based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair, including: for any ion pair in the current monitoring group, determining the expected end time based on the retention time and chromatographic peak width of the ion pair; if the expected end time is greater than the expected termination time in the boundary threshold, then the next monitoring group of the current monitoring group is added to the backward expansion group, and the determination of whether the expected end time is greater than the expected termination time of the next monitoring group is continued until the first expansion stop condition is met, resulting in a backward expansion group with complete expansion; for any ion pair in the current monitoring group, determining the expected start time based on the retention time and chromatographic peak width of the ion pair; if the expected start time is less than the expected start time in the boundary threshold, then the previous monitoring group of the current monitoring group is added to the forward expansion group, and the determination of whether the expected start time is less than the expected start time of the previous monitoring group is continued until the second expansion stop condition is met, resulting in a forward expansion group with complete expansion; the lifecycle span set of the ion pair is determined based on the current monitoring group, the backward expansion group with complete expansion, and the forward expansion group with complete expansion.

[0073] The process of determining the lifetime span across the set includes verification in both backward and forward expansion directions. The bidirectional expansion mechanism ensures that the complete chromatographic peak is covered regardless of the position of the ion pair in the monitoring set (near the start or end boundary), avoiding the problem of missing peak front or tail data that may occur with unidirectional expansion.

[0074] For backward expansion, for any ion pair within the current monitoring group, the expected end time is determined based on the corresponding retention time and chromatographic peak width. In some embodiments, the product of a preset proportionality coefficient k and the chromatographic peak width Δ can be used as a dynamic tolerance window, where expected end time = RT + k × Δ, and RT is the retention time. The expected end time characterizes the latest arrival time of the chromatographic peak signal of the ion pair. By introducing the product of the preset proportionality coefficient k and the chromatographic peak width to construct a dynamic tolerance window, the acquisition coverage can be differentiated according to the actual chromatographic peak width of each ion pair. Ion pairs with larger peak widths obtain a wider coverage, while ion pairs with smaller peak widths obtain a more compact coverage.

[0075] If the expected end time is greater than the expected termination time in the boundary threshold, the next monitoring group of the current monitoring group is added to the backward expansion group. When the expected end time of an ion pair exceeds the expected termination time of the current monitoring group, it indicates that the chromatographic peak tail of the ion pair has crossed the physical boundary of the current time period. Adding the next monitoring group to the backward expansion group ensures that the peak tail data is not lost due to time period switching. Continue to check whether the expected end time is greater than the expected termination time of the next monitoring group until the first expansion stop condition is met, and the backward expansion group is obtained after expansion is completed. The first expansion stop condition may include: the expected end time is less than or equal to the expected termination time of a certain subsequent monitoring group; or the last monitoring group in the global scope has been traversed. The recursive backward expansion check ensures that even if the chromatographic peak width of the ion pair is extremely large and crosses the boundaries of multiple adjacent monitoring groups, its complete peak tail data can still be fully covered until a monitoring group that can fully accommodate its expected end time is found.

[0076] For forward expansion, for any ion pair within the current monitoring group, the expected start time is determined based on the corresponding retention time and peak width. In some embodiments, the expected start time can be calculated by subtracting the product of a preset proportionality coefficient k and the peak width Δ from the retention time, i.e., expected start time = RT - k × Δ. The expected start time characterizes the earliest arrival time of the ion pair peak signal and, together with the expected end time, defines the complete time span of the ion pair peak.

[0077] If the expected start time is less than the expected start time in the boundary threshold, the previous monitoring group of the current monitoring group is added to the forward expansion group. When the expected start time of an ion pair is earlier than the expected start time of the current monitoring group, it indicates that the chromatographic peak front of the ion pair has crossed the start boundary of the current time period. Adding the previous monitoring group to the forward expansion group ensures that the peak front data is not lost due to time period switching. Continue to check whether the expected start time is less than the expected start time of the previous monitoring group until the second expansion stop condition is met, and the forward expansion group is obtained after expansion is completed. The second expansion stop condition may include, for example, that the expected start time is greater than or equal to the expected start time of a previous monitoring group; or that the first monitoring group in the global scope has been traversed. The recursive forward expansion verification ensures that even if the ion pair is located near the start position of the monitoring group and the chromatographic peak width is large, its complete peak front data can still be fully covered.

[0078] The lifetime span set of an ion pair is determined based on the current monitoring group, the completed backward expansion group, and the completed forward expansion group. That is, the lifetime span set is the combination of the current monitoring group, the backward expansion group, and the forward expansion group. Merging the current monitoring group with the bidirectional expansion results into the lifetime span set ensures that the acquisition range of each ion pair accurately covers the entire time span of its chromatographic peak, neither missing peak data nor over-expanding and wasting ion channel resources.

[0079] For example, taking compound X as an example, its retention time RT = 8.50 min, and dynamic tolerance window k×Δ = 0.6 min. The ion pair originally belonged to group 1, with an expected termination time of 8.525 min. The backward exploration logic is executed: its expected termination time is RT + k×Δ = 9.10 min. Since 9.10 > 8.525, it is determined that its peak tail has crossed the physical boundary, and therefore the ion pair is extended to group 2. Further verification of the termination time of group 2 (assumed to be 10.20 min) shows that backward extension converges because 9.10 < 10.20. Similarly, the forward exploration logic is executed: its expected start time is RT - k×Δ = 7.90 min, which does not exceed the starting point of group 1 (0 min), so forward extension is not performed. At this point, the lifetime of this ion pair of compound X is updated to the set {1,2}.

[0080] The following describes in detail step 205, namely, "For multiple ion pairs belonging to the same compound, take the union of the lifetime span sets corresponding to the multiple ion pairs belonging to the same compound, and use the union result as the target lifetime span set corresponding to each ion pair under the compound," with reference to the embodiments.

[0081] In this embodiment, the target lifetime span set refers to first finding the union of the lifetime span sets of all ion pairs belonging to the same compound, and then forcibly assigning this union result to the consistent grouping set obtained by each ion pair under the compound. This ensures that the quantitative ion pairs and qualitative ion pairs of the same compound are assigned to the same time period in the spatiotemporal distribution, avoiding the inability to synchronously acquire qualitative confirmation data and quantitative data in the same acquisition time period due to slight differences in retention time or window cutting between ion pairs.

[0082] For example, taking "methamidophos" as an example, suppose it contains quantitative ion pair A and qualitative ion pair B. If the lifetime of quantitative ion pair A spans the set {1,2}, and the lifetime of qualitative ion pair B spans {1}, then the global set domain of methamidophos is extracted, and a mathematical union operation {1,2}U{1}={1,2} is performed. This union result is then forcibly written back to all associated ion pairs under this compound.

[0083] Figure 4AThis is a schematic diagram illustrating the peak spanning and merging process of ion pairs provided in this application embodiment. Taking an ion pair with a retention time of 8.50 minutes and a dynamic tolerance window of k×Δ=0.6 minutes as an example, its chromatographic peak crosses the boundary between the first and second monitoring groups (time division point 8.525 minutes). After backward expansion, the lifetime spanning set is {G1,G2}, and the acquisition range covers the peak front (7.90 minutes) to the peak tail (9.10 minutes), ensuring that the complete chromatographic peak is continuously acquired. For the same compound containing both quantitative ion pair A spanning set {G1,G2} (e.g., lifetime spanning set {1,2}) and qualitative ion pair B spanning set {G1} (e.g., lifetime spanning set {1}), after merging, both are acquired synchronously according to the target spanning set {G1,G2} (e.g., {1,2}), ensuring that qualitative confirmation information and quantitative data are obtained within the same acquisition time period.

[0084] The following describes in detail step 206, namely, "For any ion pair, monitor the ion pair based on the target life cycle spanning set corresponding to the ion pair, and obtain the monitoring results of the ion pair", with reference to the embodiments.

[0085] For example, a chromatography-triple quadrupole mass spectrometer can monitor the ion pairs corresponding to methamidophos based on the acquisition time interval corresponding to the target life cycle spanning the set {1,2}, and obtain the monitoring results for the ion pairs corresponding to methamidophos. The same applies to other compounds. In addition, the chromatography-triple quadrupole mass spectrometer also requires an MRM monitoring parameter table to perform monitoring. The MRM monitoring parameter table can include parameters such as the parent ion mass number, daughter ion mass number, compound name, retention time, retention time half-window, ion polarity, vacuum interface voltage, and collision energy for each ion pair.

[0086] In some embodiments, before monitoring ion pairs based on the target lifetime span set corresponding to the ion pairs and obtaining the monitoring results of the ion pairs, the method further includes: performing a global verification on the target lifetime span set corresponding to each ion pair; if the verification results are all positive, generating a multi-reaction monitoring parameter table; otherwise, adjusting the number of monitoring groups, and updating the target lifetime span set corresponding to each ion pair based on the adjusted number of monitoring groups; the global verification includes at least one of the following: determining whether the target lifetime span set corresponding to each ion pair is not an empty set; determining whether the target lifetime span sets corresponding to multiple ion pairs belonging to the same compound are the same; determining whether the number of concurrent ion pairs in the acquisition time interval corresponding to any monitoring group in the target lifetime span set is not greater than the instrument capacity threshold; determining whether the expected start time of the latter monitoring group in any two adjacent monitoring groups is not less than the expected end time of the former monitoring group; and determining whether the expected end time corresponding to the ion pair is not greater than the expected end time of the target lifetime span set corresponding to the ion pair.

[0087] The global verification process involves multi-dimensional constraint checks to verify whether the final grouping and scheduling results meet the preset correctness and feasibility conditions. As a quality assurance step in the algorithm flow, global verification systematically verifies the grouping scheme before outputting the final results, preventing the direct application of flawed grouping schemes to instrument acquisition and thus avoiding data quality issues.

[0088] If all verification results are yes, a multi-reaction monitoring parameter table, i.e., the MRM monitoring parameter table, is generated. The MRM monitoring parameter table can be a machine-readable file that the instrument software can directly parse, such as a spreadsheet with multiple tabs, JSON (JavaScript Object Notation), or XML (Extensible Markup Language) script.

[0089] If any items fail the verification, the number of monitoring groups is adjusted, and the target lifetime span set corresponding to each ion pair is updated based on the adjusted number of monitoring groups. For example, the preset proportional coefficient k can be increased or the margin a can be adjusted, and the grouping and expansion steps can be re-executed until all verification results are positive. It should be noted that the above closed-loop backoff mechanism enables the algorithm to automatically adjust parameters and retry when encountering constraint conflicts without manual intervention, ensuring that the final output grouping scheme necessarily satisfies all global constraints.

[0090] Specifically, the global verification includes at least one of the following: The first is to determine whether the target lifetime span set corresponding to each ion pair is not an empty set, i.e., full coverage verification, confirming that all ion pairs are effectively assigned to at least one acquisition time interval. Full coverage verification ensures that no ion pairs are missed, avoiding missed detections due to target compounds not being included in any acquisition time interval. The second is to determine whether the target lifetime span sets corresponding to multiple ion pairs belonging to the same compound are the same, i.e., homogeneity signal consistency check, constraining that the time grouping sets of all ion pairs belonging to the same target compound are completely consistent. Homogeneity consistency check verifies the correctness of the union operation, ensuring that quantitative and qualitative ion pairs of the same compound are synchronously acquired within the exact same acquisition time interval, meeting the regulatory requirements for multiple confirmation standards such as ion abundance ratio. The third is to determine whether the number of concurrent ion pairs within the acquisition time interval corresponding to any monitoring group in the target lifetime span set does not exceed the instrument capacity threshold, i.e., concurrent capacity verification, checking whether the total number of concurrent ion pairs in each extended time period exceeds the instrument's hardware limit. Concurrent capacity verification ensures that the actual number of concurrently acquired ion pairs remains within the physical scanning speed limit of the instrument hardware during each time period after bidirectional expansion. This avoids excessive concentration of ion pairs in certain time periods due to expansion, which could compress the residence time to an unacceptable level. The fourth step is to determine whether the expected start time of the current monitoring group in the target lifecycle spanning set is not less than the expected end time of the previous monitoring group. This is a time-series non-overlap check, confirming that the start time of any adjacent time period is not earlier than the end time of the previous time period. The time-series non-overlap check ensures that the boundaries of each acquisition time interval on the time axis are unambiguous and that there is no time-series overlap, guaranteeing that the instrument executes only one monitoring group's acquisition task at any given time, avoiding scheduling conflicts. The fifth step is to determine whether the expected end time corresponding to an ion pair is not greater than the expected end time of the target lifecycle spanning set corresponding to the ion pair. This is a peak width overflow check, checking whether the expected end time of each ion pair exceeds the segment end time of its assigned maximum group number. Peak width overflow check ensures that the complete chromatographic peak of each ion pair (up to the expected end time) is covered by its target lifetime span set. If overflow occurs, it indicates insufficient expansion and requires triggering a backoff adjustment to ensure the integrity of the peak data.

[0091] After global validation, for any ion pair, monitoring is performed based on the target lifetime span set corresponding to that ion pair to obtain the monitoring result. In some embodiments, the same ion pair can be continuously acquired within multiple acquisition time intervals included in its target lifetime span set. The system uses cross-segment data identifiers to temporally stitch together discrete data points of the same ion pair acquired in different time periods to reconstruct the complete chromatographic peak profile. Monitoring based on the target lifetime span set allows ion pairs at the cross-segment boundaries to be continuously acquired in multiple adjacent time periods. By stitching together cross-segment data to reconstruct the complete chromatographic peak profile, the accuracy and reproducibility of quantitative analysis are improved without sacrificing the instrument's concurrent processing capabilities.

[0092] The entire process of this method can be automated and completed in a single method construction, without relying on any historical running data or reference measurements. This feedforward, one-time process, which does not require historical data, enables the automatic generation of a global time segmentation scheme during the initial method construction. This reduces the time segmentation work for hundreds of compounds from hours of manual operation to seconds of automatic completion, and the algorithm output has strict determinism and reproducibility.

[0093] In some embodiments, generating a multiple reaction monitoring parameter table includes: generating a multiple reaction monitoring parameter table by monitoring group. The multiple reaction monitoring parameter table includes the acquisition time interval corresponding to each monitoring group and the set of ion pairs acquired concurrently within the acquisition time interval corresponding to each monitoring group, so that the chromatography-triple quadrupole mass spectrometer can switch and perform data acquisition in time-division by monitoring group.

[0094] The monitoring group division results of this application correspond one-to-one with the group acquisition scheduling mechanism of the chromatography-triple quadrupole mass spectrometer firmware layer: the instrument switches acquisition tasks according to the monitoring group (corresponding to the aforementioned group switching stabilization time). The MRM monitoring parameter table output by this application can be directly mapped to the group scheduling instructions that the instrument can execute, thus implementing global segmentation optimization into the actual acquisition behavior of the instrument hardware layer. Compared with the scheduling method of independent windows for each compound in the pure software layer, this application achieves deep coupling between the scheduling scheme and the instrument acquisition mechanism while maintaining controlled concurrent capacity and peak data integrity, thereby improving the automation and reliability of large-scale multi-compound method construction.

[0095] In some embodiments, the method further includes: for any ion pair, organizing and storing the monitoring data collected in each acquisition time interval included in the target life cycle span set according to the monitoring group, and attaching cross-segment data identifiers to the monitoring data of the same ion pair collected in different acquisition time intervals; and performing time-series splicing of the monitoring data of the same ion pair in each acquisition time interval based on the cross-segment data identifiers to obtain complete chromatographic peak data of the ion pair.

[0096] This application's structured segmentation scheme, using monitoring groups as scheduling units, reduces resource consumption, implementation difficulty, and post-processing burden on the instrument side for scheduling and method deployment: the instrument acquisition engine does not need to maintain independent start and end times and window determination states for each ion pair, but only needs to maintain a limited number of grouped scheduling entries for each monitoring group (the number of groups is much smaller than the total number of ion pairs, for example, 796 ion pairs only require 9 monitoring groups). The amount of scheduling data to be transmitted and parsed for method deployment is significantly reduced, the method deployment speed is fast, and the instrument side's communication, storage, and processing resources are minimal; the method construction is a deterministic process that is completed automatically in one go, without the need to set and adjust window parameters for each compound, thus reducing the difficulty of method development; the number of concurrent ion pairs within each monitoring group is constrained by the instrument capacity threshold, the data volume is evenly distributed over time, and the data of each ion pair is organized in an orderly manner according to the monitoring group and can be loaded by group index. The data processing software opens, retrieves, and renders data quickly, and can still operate smoothly without lag under large-scale ion pair conditions.

[0097] To facilitate understanding of the above methods, processes, and technical effects, application examples are provided below. Figure 3 The flowchart of the LC-TQ MRM automatic time segmentation algorithm provided for the embodiments of this application is shown.

[0098] S1: Data loading and preprocessing. Specifically, the labeling information corresponding to multiple ion pairs from multiple reaction monitoring is acquired. The labeling information includes at least retention time and chromatographic peak width. The multiple ion pairs are sorted based on retention time to obtain an ion pair sequence arranged according to the chromatographic elution time.

[0099] S2: Grouping Parameter Calculation and Initial Grouping. Specifically, the total number of ion pairs and the residence time of ion pairs are obtained. The instrument capacity threshold is determined based on the residence time of ion pairs. The number of monitoring groups is determined based on the total number of ion pairs and the instrument capacity threshold. Ion pairs in the ion pair sequence are then sequentially assigned to different monitoring groups according to their retention time.

[0100] S3: Calculate the initial time boundary. Specifically, for any two adjacent monitoring groups, obtain the first retention time corresponding to the terminating ion pair in the previous monitoring group and the second retention time corresponding to the starting ion pair in the next monitoring group. Determine the time division point based on the first and second retention times, and generate the boundary thresholds for the acquisition time intervals corresponding to the two monitoring groups based on the time division points.

[0101] S4: Peak width-driven boundary expansion. Specifically, for any ion pair in any monitoring group, the lifetime span set of the ion pair is determined based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair. The lifetime span set includes at least one acquisition time interval corresponding to the monitoring group.

[0102] S5: Merging ion pairs of the same compound. Specifically, for multiple ion pairs belonging to the same compound, the union of the lifetime span sets corresponding to the multiple ion pairs belonging to the same compound is taken, and the union result is used as the target lifetime span set corresponding to each ion pair under that compound.

[0103] S6: Global constraint result verification. Specifically, a global verification is performed across the set for the target lifetime corresponding to each ion pair.

[0104] S7: Output the result or close the loop back. Specifically, if all the verification results are yes, a multi-reaction monitoring parameter table is generated. For any ion pair, the ion pair is monitored based on the target lifetime span set corresponding to the ion pair and the multi-reaction monitoring parameter table to obtain the monitoring result of the ion pair; otherwise, the number of monitoring groups is adjusted, and the target lifetime span set corresponding to each ion pair is updated based on the adjusted number of monitoring groups. Figure 4B The chromatogram of 398 pesticide residues obtained by a single injection provided in this embodiment of the application is shown. The horizontal axis represents time in minutes, and the vertical axis represents intensity in cps (counts per second), indicating the ion counts received per second by the detector of the chromatogram-triple quadrupole mass spectrometer.

[0105] To illustrate the technical advantages of this application's embodiments compared to the simultaneous acquisition method over the entire time period, a quantitative comparison is still made using 398 pesticide residues (796 MRM ion pairs) and an ion pair residence time of 0.01 seconds as an example: If all 796 ion pairs are acquired simultaneously over the entire chromatographic run time, the residence time alone would require 796 × 0.01 seconds ≈ 7.96 seconds to complete one cycle. After factoring in channel switching and stabilization time, the single cycle time would exceed 8 seconds. For conventional chromatographic peaks (peak widths of several seconds to over ten seconds), only single-digit or even less than one data point can be obtained for each peak. The current method cannot meet the requirements of quantitative analysis for the number of data points. After adopting the automatic time segmentation method of this application, the number of concurrent ion pairs in each monitoring group is constrained by the instrument capacity threshold (n=100), and the single cycle time is about 100×0.01 seconds=1 second (including switching time). The number of data points that can be obtained for each chromatographic peak is increased by about 8 times. Moreover, when the chromatographic peak crosses the boundary of the monitoring group, the peak profile data remains intact after bidirectional expansion and cross-segment splicing of the life cycle cross set. The quantitative ion pairs and qualitative ion pairs of the same compound are synchronously collected in the same acquisition time interval.

[0106] Furthermore, compared with the scheduling method of setting independent acquisition windows for each ion pair, the embodiments of this application have advantages in three aspects: instrument-side scheduling and method distribution, method implementation, and data post-processing, which will be explained below.

[0107] Firstly, the instrument-side scheduling and method deployment consume fewer resources. The ion-pair-by-ion independent window scheduling method requires the instrument acquisition engine to maintain independent start and end times for each ion pair and to determine the window status for each ion pair in each acquisition cycle. For example, with 796 ion pairs, the instrument needs to maintain 796 sets of ion-pair-by-ion window scheduling states. However, in this embodiment, the instrument only needs to maintain scheduling entries at the monitoring group level. For example, each of the nine monitoring groups corresponds to a static ion pair list and its acquisition time interval. The acquisition engine switches acquisition tasks according to the overall monitoring group (corresponding to the aforementioned group-to-group switching stabilization time t), eliminating the need for ion-pair-by-ion window status determination. Correspondingly, the scheduling data required for transmission and parsing during method deployment is reduced from hundreds to thousands of ion-pair-by-ion scheduling records to a limited number of group scheduling records, consuming less communication bandwidth, storage space, and processor resources. Method deployment and startup are faster, and instrument-side resource consumption is lower. Taking 796 ion pairs as an example, the number of scheduling records required for transmission and analysis issued by the method is reduced from 796 to 9 group scheduling entries, a reduction of about 88 times, which is close to two orders of magnitude. This multiple is directly derived by dividing the total number of ion pairs by the number of monitoring groups.

[0108] Secondly, the method is simpler to implement and easier to develop. The method in this application is a deterministic process that is automatically completed in one go: it only requires a few global parameters such as the total number of ion pairs and residence time, as well as labeling information such as the retention time and peak width of each ion pair. It can automatically complete grouping, time segmentation, cross-segment expansion, merging of the same compound, and global verification. The entire process does not require manual setting of window parameters for each compound, nor does it rely on iterative optimization based on historical running data. The method construction process, which originally required repeated manual parameter tuning, is shortened to a second-level automatic completion, which significantly reduces the difficulty of method development and ensures the consistency of method construction results among different operators.

[0109] Thirdly, data post-processing is faster and less prone to lag. Because the number of concurrent ion pairs within each monitoring group is constrained by the instrument's capacity threshold, the number of active data channels remains stable at any given time, resulting in a uniform temporal distribution of collected data. This avoids data spikes caused by large-scale ion pairs accumulating peaks in localized periods. Simultaneously, the monitoring data for each ion pair is organized systematically across the monitoring groups included in the set according to its target lifecycle, with cross-segment data identifiers. The data processing software can create indexes by monitoring group and load data as needed. Data splicing of cross-segment ion pairs only requires matching the continuous intervals of group numbers, eliminating the need to individually match the scattered start and end times of massive channels. Therefore, data opening, retrieval, and rendering are fast, maintaining smooth operation even at scales of hundreds of compounds. Taking 796 ion pairs as an example, the data processing software only needs to maintain 9 group-level index entries and load them continuously by group. Cross-segment splicing only requires matching the continuous intervals of group numbers, eliminating the need to traverse and match the scattered start and end times of all 796 channels.

[0110] The foregoing has described specific embodiments of this specification. Other embodiments are within the scope of the appended claims. In some cases, the actions or steps recited in the claims may be performed in a different order than that shown in the embodiments and may still achieve the desired result. Furthermore, the processes depicted in the drawings do not necessarily require the specific or sequential order shown to achieve the desired result. In some embodiments, multitasking and parallel processing are possible or may be advantageous.

[0111] According to another embodiment, a multi-reaction monitoring device is provided. Figure 5 A schematic block diagram of a multi-reaction monitoring apparatus according to one embodiment is shown, the apparatus being disposed in a mass spectrometry data acquisition and control system. Figure 5 As shown, the multiple reaction monitoring device 500 includes: an ion pair sorting unit 501, a monitoring group allocation unit 502, a monitoring group boundary threshold generation unit 503, a lifetime span set determination unit 504, a lifetime span set merging unit 505, and a monitoring result determination unit 506. The main functions of each component are as follows: Ion pair sorting unit 501 is configured to acquire labeling information corresponding to multiple ion pairs in multiple reaction monitoring, the labeling information including at least retention time and chromatographic peak width, and sort the multiple ion pairs based on the retention time to obtain an ion pair sequence arranged according to the chromatographic elution time. The monitoring group allocation unit 502 is configured to acquire the total number of ion pairs and the residence time of ion pairs, determine the instrument capacity threshold based on the residence time of the ion pairs, determine the number of monitoring groups based on the total number of ion pairs and the instrument capacity threshold, and allocate the ion pairs in the ion pair sequence to different monitoring groups in order of their residence time. The monitoring group boundary threshold generation unit 503 is configured to, for any two adjacent monitoring groups, obtain the first retention time corresponding to the termination ion pair in the previous monitoring group and the second retention time corresponding to the starting ion pair in the next monitoring group, determine the time division point based on the first retention time and the second retention time, and generate the boundary threshold of the acquisition time interval corresponding to the two monitoring groups based on the time division point. The life cycle span set determination unit 504 is configured to determine the life cycle span set of the ion pair for any ion pair in any monitoring group based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair, wherein the life cycle span set includes at least one acquisition time interval corresponding to the monitoring group. The life cycle span set union unit 505 is configured to, for multiple ion pairs belonging to the same compound, take the union of the life cycle span sets corresponding to the multiple ion pairs belonging to the same compound, and use the union result as the target life cycle span set corresponding to each ion pair under the compound. The monitoring result determination unit 506 is configured to monitor the ion pair based on the target lifetime span set corresponding to the ion pair for any ion pair, and obtain the monitoring result of the ion pair.

[0112] As one possible implementation method, the monitoring group allocation unit 502 can be specifically configured as follows: The reciprocal of the residence time of the ion pair is used as the instrument capacity threshold; or, The instrument capacity threshold is determined based on the channel stabilization time, channel switching time, inter-cycle stabilization time, and inter-group switching stabilization time.

[0113] As one possible implementation method, the monitoring group boundary threshold generation unit 503 can be specifically configured as follows: Use the arithmetic mean of the first retention time and the second retention time as the time division point; or... Obtain the first weight corresponding to the first retention time and the second weight corresponding to the second retention time, and determine the time segmentation point based on the first retention time, the first weight, the second retention time, and the second weight; or... Obtain a fixed dwell bias, determine the arithmetic mean of the first dwell time and the second dwell time, and determine the time segmentation point based on the fixed dwell bias and the arithmetic mean.

[0114] As one possible implementation, the boundary threshold of the acquisition time interval includes the expected start time and the expected end time; correspondingly, the monitoring group boundary threshold generation unit 503 can also be specifically configured as follows: The time division point is used as the expected end time of the previous monitoring group and the time division point is used as the expected start time of the next monitoring group.

[0115] As one possible implementation, the lifecycle spans the set determination unit 504, which can be specifically configured as follows: For any ion pair in the current monitoring group, the expected end time is determined based on the retention time and the chromatographic peak width corresponding to the ion pair. If the expected end time is greater than the expected termination time in the boundary threshold, the next monitoring group of the current monitoring group is added to the backward expansion group, and the expected end time is continued to be determined as greater than the expected termination time of the next monitoring group until the first expansion stop condition is met, and the backward expansion group with the expansion completed is obtained. For any ion pair in the current monitoring group, the expected start time is determined based on the retention time of the ion pair and the chromatographic peak width. If the expected start time is less than the expected start time in the boundary threshold, the previous monitoring group of the current monitoring group is added to the forward expansion group, and the expected start time is continued to be determined as to whether the expected start time is less than the expected start time of the previous monitoring group, until the second expansion stop condition is met, and the forward expansion group with the expansion completed is obtained. The lifetime span set of the ion pair is determined based on the current monitoring group, the completed backward expansion group, and the completed forward expansion group.

[0116] As one possible implementation, the multiple reaction monitoring device 500 includes: The global verification unit can be configured to perform a global verification on the target lifetime span set corresponding to each ion pair. If the verification results are all positive, a multi-reaction monitoring parameter table is generated; otherwise, the number of monitoring groups is adjusted, and the target lifetime span set corresponding to each ion pair is updated based on the adjusted number of monitoring groups. The global verification includes at least one of the following: Determine whether the target lifetime span set corresponding to each ion pair is not an empty set; Determine whether the target lifetime spans the same set for multiple ion pairs belonging to the same compound. Determine whether the number of concurrent ion pairs within the acquisition time interval corresponding to any monitoring group in the target life cycle spans the set is not greater than the instrument capacity threshold. Determine whether the expected start time of the latter monitoring group is not less than the expected end time of the former monitoring group in any two adjacent monitoring groups. Determine whether the expected end time of the ion pair is not greater than the expected end time of the target lifetime spanning the set corresponding to the ion pair.

[0117] The various embodiments in this specification are described in a progressive manner. Similar or identical parts between embodiments can be referred to mutually. Each embodiment focuses on describing the differences from other embodiments. In particular, for system or device embodiments, since they are basically similar to method embodiments, the description is relatively simple, and relevant parts can be referred to the description of the method embodiments. The system and device embodiments described above are merely illustrative. The units described as separate components may or may not be physically separate. The components shown as units may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the modules can be selected to achieve the purpose of this embodiment according to actual needs. Those skilled in the art can understand and implement this without creative effort.

[0118] It should be noted that the user information (including but not limited to user device information, user personal information, etc.) and data (including but not limited to data used for analysis, data stored, data displayed, etc.) involved in this application are all information and data authorized by the user or fully authorized by all parties. Furthermore, the collection, use and processing of the relevant data must comply with the relevant laws, regulations and standards of the relevant countries and regions, and corresponding operation entry points are provided for users to choose to authorize or refuse.

[0119] In addition, embodiments of this application also provide a computer-readable storage medium storing a computer program thereon, which, when executed by a processor, implements the steps of the method described in any of the foregoing method embodiments.

[0120] And an electronic device, comprising: One or more processors; and A memory associated with the one or more processors, the memory being used to store program instructions that, when read and executed by the one or more processors, perform the steps of the method described in any of the foregoing method embodiments.

[0121] This application also provides a computer program product, including a computer program that, when executed by a processor, implements the steps of the method described in any of the foregoing method embodiments.

[0122] in, Figure 6An exemplary architecture of an electronic device is shown, which may include a processor 610, a video display adapter 611, a disk drive 612, an input / output interface 613, a network interface 614, and a memory 620. The processor 610, video display adapter 611, disk drive 612, input / output interface 613, network interface 614, and memory 620 can communicate with each other via a communication bus 630.

[0123] The processor 610 can be implemented using a general-purpose CPU, microprocessor, application-specific integrated circuit (ASIC), or one or more integrated circuits to execute relevant programs and implement the technical solution provided in this application.

[0124] The memory 620 can be implemented in the form of ROM (Read Only Memory), RAM (Random Access Memory), static storage device, dynamic storage device, etc. The memory 620 can store the operating system 621 for controlling the operation of the electronic device 600, and the basic input / output system (BIOS) 622 for controlling the low-level operations of the electronic device 600. Additionally, it can store a web browser 623, a data storage management system 624, and a multi-response monitoring device 500, etc. The aforementioned multi-response monitoring device 500 can be the application program that specifically implements the aforementioned steps in this embodiment. In summary, when implementing the technical solution provided in this application through software or firmware, the relevant program code is stored in the memory 620 and executed by the processor 610.

[0125] Input / output interface 613 is used to connect input / output modules to realize information input and output. Input / output modules can be configured as components in the device (not shown in the figure) or externally connected to the device to provide corresponding functions. Input devices may include keyboards, mice, touch screens, microphones, various sensors, etc., and output devices may include displays, speakers, vibrators, indicator lights, etc.

[0126] Network interface 614 is used to connect a communication module (not shown in the figure) to enable communication between this device and other devices. The communication module can communicate via wired means (such as USB, Ethernet cable, etc.) or wireless means (such as mobile network, WIFI, Bluetooth, etc.).

[0127] Bus 630 includes a pathway for transmitting information between various components of the device, such as processor 610, video display adapter 611, disk drive 612, input / output interface 613, network interface 614, and memory 620.

[0128] It should be noted that although the above-described device only shows a processor 610, a video display adapter 611, a disk drive 612, an input / output interface 613, a network interface 614, a memory 620, and a bus 630, in specific implementations, the device may also include other components necessary for normal operation. Furthermore, those skilled in the art will understand that the above-described device may only include components necessary for implementing the solution of this application, and need not include... Figure 6 All components shown.

[0129] As can be seen from the above description of the embodiments, those skilled in the art can clearly understand that this application can be implemented by means of software plus necessary general-purpose hardware platforms. Based on this understanding, the technical solution of this application, in essence, or the part that contributes to the prior art, can be embodied in the form of a computer program product. This computer program product can be stored in a storage medium, such as ROM / RAM, magnetic disk, optical disk, etc., and includes several instructions to cause a computer device (which may be a personal computer, server, or network device, etc.) to execute the methods described in various embodiments or some parts of the embodiments of this application.

[0130] The technical solutions provided in this application have been described in detail above. Specific examples have been used to illustrate the principles and implementation methods of this application. The descriptions of the above embodiments are only for the purpose of helping to understand the methods and core ideas of this application. Furthermore, those skilled in the art will recognize that, based on the ideas of this application, there will be changes in the specific implementation methods and application scope. Therefore, the content of this specification should not be construed as a limitation of this application.

Claims

1. A multiple reaction monitoring method, characterized in that, The method includes: The labeling information corresponding to multiple ion pairs in multiple reaction monitoring is obtained, and the labeling information includes at least retention time and chromatographic peak width. The multiple ion pairs are sorted based on the retention time to obtain an ion pair sequence arranged according to the chromatographic elution time. The total number of ion pairs and the residence time of ion pairs are obtained. An instrument capacity threshold is determined based on the residence time of the ion pairs. The number of monitoring groups is determined based on the total number of ion pairs and the instrument capacity threshold. The ion pairs in the ion pair sequence are sequentially assigned to different monitoring groups according to the retention time. For any two adjacent monitoring groups, the first retention time corresponding to the termination ion pair in the previous monitoring group and the second retention time corresponding to the starting ion pair in the next monitoring group are obtained. A time segmentation point is determined based on the first retention time and the second retention time. Boundary thresholds for the acquisition time intervals corresponding to the two monitoring groups are generated based on the time segmentation point. For any ion pair in any monitoring group, the lifetime span set of the ion pair is determined based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair, wherein the lifetime span set includes at least one acquisition time interval corresponding to the monitoring group. For multiple ion pairs belonging to the same compound, the union of the lifetime span sets corresponding to the multiple ion pairs belonging to the same compound is taken, and the union result is used as the target lifetime span set corresponding to each ion pair under the compound. For any ion pair, the ion pair is monitored based on the target lifetime span set corresponding to the ion pair to obtain the monitoring result of the ion pair.

2. The method according to claim 1, characterized in that, The determination of the instrument capacity threshold based on the ion pair residence time includes: The reciprocal of the residence time of the ion pair is used as the instrument capacity threshold; or, The instrument capacity threshold is determined based on the channel stabilization time, channel switching time, inter-cycle stabilization time, and inter-group switching stabilization time.

3. The method according to claim 1, characterized in that, The step of determining the time segmentation point based on the first retention time and the second retention time includes: Use the arithmetic mean of the first retention time and the second retention time as the time division point; or... Obtain the first weight corresponding to the first retention time and the second weight corresponding to the second retention time, and determine the time segmentation point based on the first retention time, the first weight, the second retention time, and the second weight; or... Obtain a fixed dwell bias, determine the arithmetic mean of the first dwell time and the second dwell time, and determine the time segmentation point based on the fixed dwell bias and the arithmetic mean.

4. The method according to claim 1, characterized in that, The boundary thresholds of the acquisition time interval include the expected start time and the expected end time; The step of generating boundary thresholds for the acquisition time intervals corresponding to the two monitoring groups based on the time segmentation points includes: The time division point is used as the expected end time of the previous monitoring group and the time division point is used as the expected start time of the next monitoring group.

5. The method according to claim 1, characterized in that, The determination of the lifetime span set of the ion pair based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair includes: For any ion pair in the current monitoring group, the expected end time is determined based on the retention time and the chromatographic peak width corresponding to the ion pair. If the expected end time is greater than the expected termination time in the boundary threshold, the next monitoring group of the current monitoring group is added to the backward expansion group, and the expected end time is continued to be determined as greater than the expected termination time of the next monitoring group until the first expansion stop condition is met, and the backward expansion group with the expansion completed is obtained. For any ion pair in the current monitoring group, the expected start time is determined based on the retention time of the ion pair and the chromatographic peak width. If the expected start time is less than the expected start time in the boundary threshold, the previous monitoring group of the current monitoring group is added to the forward expansion group, and the expected start time is continued to be determined as to whether the expected start time is less than the expected start time of the previous monitoring group, until the second expansion stop condition is met, and the forward expansion group with the expansion completed is obtained. The lifetime span set of the ion pair is determined based on the current monitoring group, the completed backward expansion group, and the completed forward expansion group.

6. The method according to any one of claims 1-5, characterized in that, Before monitoring the ion pair based on the target lifecycle spanning set corresponding to the ion pair to obtain the monitoring results of the ion pair, the method further includes: A global check is performed on the target lifetime span set corresponding to each ion pair. If the check results are all positive, a multi-reaction monitoring parameter table is generated; otherwise, the number of monitoring groups is adjusted, and the target lifetime span set corresponding to each ion pair is updated based on the adjusted number of monitoring groups. The global check includes at least one of the following: Determine whether the target lifetime span set corresponding to each ion pair is not an empty set; Determine whether the target lifetime spans the same set for multiple ion pairs belonging to the same compound. Determine whether the number of concurrent ion pairs within the acquisition time interval corresponding to any monitoring group in the target life cycle spans the set is not greater than the instrument capacity threshold. Determine whether the expected start time of the latter monitoring group is not less than the expected end time of the former monitoring group in any two adjacent monitoring groups. Determine whether the expected end time of the ion pair is not greater than the expected end time of the target lifetime spanning the set corresponding to the ion pair.

7. A multi-reaction monitoring device, characterized in that, The device includes: The ion pair sorting unit is configured to acquire labeling information corresponding to multiple ion pairs in multiple reaction monitoring, the labeling information including at least retention time and chromatographic peak width, and sort the multiple ion pairs based on the retention time to obtain an ion pair sequence arranged according to the chromatographic elution time. The monitoring group allocation unit is configured to acquire the total number of ion pairs and the residence time of ion pairs, determine the instrument capacity threshold based on the residence time of the ion pairs, determine the number of monitoring groups based on the total number of ion pairs and the instrument capacity threshold, and allocate the ion pairs in the ion pair sequence to different monitoring groups in order of their residence time. The monitoring group boundary threshold generation unit is configured to, for any two adjacent monitoring groups, obtain the first retention time corresponding to the termination ion pair in the previous monitoring group and the second retention time corresponding to the starting ion pair in the next monitoring group, determine the time division point based on the first retention time and the second retention time, and generate the boundary threshold of the acquisition time interval corresponding to the two monitoring groups based on the time division point. The lifecycle span set determination unit is configured to determine the lifecycle span set of any ion pair in any monitoring group based on the boundary threshold of the acquisition time interval corresponding to the monitoring group and the chromatographic peak width of the ion pair, wherein the lifecycle span set includes at least one acquisition time interval corresponding to the monitoring group. The life cycle span set union unit is configured to, for multiple ion pairs belonging to the same compound, take the union of the life cycle span sets corresponding to the multiple ion pairs belonging to the same compound, and use the union result as the target life cycle span set corresponding to each ion pair under the compound. The monitoring result determination unit is configured to monitor any ion pair based on the target lifetime span set corresponding to the ion pair, and obtain the monitoring result of the ion pair.

8. A computer-readable storage medium having a computer program stored thereon, characterized in that, When the program is executed by a processor, it implements the steps of the method according to any one of claims 1 to 6.

9. An electronic device, characterized in that, include: One or more processors; as well as A memory associated with the one or more processors, the memory being used to store program instructions that, when read and executed by the one or more processors, perform the steps of the method according to any one of claims 1 to 6.

10. A computer program product, comprising a computer program, characterized in that, When the computer program is executed by a processor, it implements the steps of the method according to any one of claims 1 to 6.

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