Distribution method and device for mass spectrum intensity-dependent non-target series channels

Abstract

The invention discloses a method and a device for distributing mass spectrum intensity-dependent non-target series channels, and relates to the field of mass spectrum analysis. The method comprises the following steps: analyzing a total ion chromatogram of primary mass spectrometry, grouping according to retention time of ions, and reading mass-to-charge ratio and intensity information of the ions in each group; sorting each group of ions from high to low according to the signal intensity, and distributing a corresponding channel number for the ions in each group according to the sorted ion intensity and a preset corresponding relation; and according to the number of channels and the number of ions in each intensity interval, the number of sample injection needles is planned and distributed, so that the ions in each group are uniformly distributed into each needle. By implementing the technical scheme provided by the invention, the efficiency and accuracy of mass spectrometry are improved, the resource utilization is optimized, and the data processing capability is improved.

Description

Technical Field

[0001] The present application relates to the technical field of mass spectrometry analysis, and in particular to a method and device for allocating non-target serial channels that are mass spectrometry intensity dependent. Background Art

[0002] With the continuous development of mass spectrometry technology, non-targeted analysis has gradually become a research hotspot. Non-targeted analysis can discover unknown compounds by comprehensively detecting complex samples, thereby improving the accuracy and reliability of analysis results. However, the amount of data processing involved in the non-targeted analysis process is huge, and efficient channel allocation methods are required to optimize analysis efficiency.

[0003] In existing non-targeted mass spectrometry analysis, a fixed channel allocation strategy is usually adopted, that is, the usage of each channel is pre-set without considering the characteristics of each ion in the actual sample, and it is impossible to dynamically adapt to the actual distribution of ions in different samples.

[0004] Therefore, a method that can dynamically adjust channel assignment according to ion intensity is needed to improve the efficiency and accuracy of nontargeted mass spectrometry analysis. Summary of the invention

[0005] The present application provides a method and device for allocating non-target serial channels that are dependent on mass spectrometry intensity, which improves the utilization efficiency of the number of channels, allows secondary mass spectrometry analysis of different ions at different retention times, and plans the number of injection needles based on the number of ions and the number of channels, so that ions in each group are evenly distributed to each needle, thereby improving the effectiveness of secondary mass spectrometry analysis.

[0006] In a first aspect of the present application, a method for allocating a mass spectrometry intensity-dependent non-target tandem channel is provided, which is applied to a non-target tandem channel allocation platform, and the method comprises: Analyze the total ion chromatogram of the primary mass spectrometry analysis, group the ions according to their retention time, and read the mass-to-charge ratio and intensity information of the ions in each group; Each group of ions is sorted from high to low according to the signal intensity, and the corresponding number of channels is allocated to the ions in each group according to the sorted ion intensity and the preset corresponding relationship; According to the number of channels and the number of ions in each intensity interval, the number of injection needles is planned and allocated to evenly distribute the ions in each group to each needle.

[0007] Optionally, allocating corresponding channel numbers to ions in each group according to the sorted ion intensities and the preset corresponding relationship includes: Setting a first number of intensity ratio thresholds, and dividing each group into a second number of intensity intervals according to the first number of intensity ratio thresholds, where the second number is the first number plus one; determining an adjustment ratio corresponding to each intensity interval according to the second number; The channel ratio of the target intensity interval is determined according to the adjustment ratio, and the number of channels of the target intensity interval is determined according to the channel ratio and the reference channel number, and the target intensity interval is any one of the second number of intensity intervals.

[0008] Optionally, determining the adjustment ratio of each intensity interval according to the second number includes: The ratio of the preset reference value to the second number is used as a decreasing ratio, and the adjustment ratio of the target intensity interval is determined according to the position of the target intensity interval in the first sequence and the decreasing ratio. The first sequence is the arrangement order of the second number of intensity intervals.

[0009] Optionally, determining the adjustment ratio of the target intensity interval according to the position of the target intensity interval in the first sequence and the decreasing ratio includes: The first position of the target intensity interval is obtained, the position difference between the first position and the second position of the first intensity interval in the first sequence is calculated, and the product of the position difference and the decreasing ratio is calculated as the adjustment ratio of the target intensity interval.

[0010] Optionally, determining the channel ratio of the target intensity interval according to the adjustment ratio, and determining the number of channels in the target intensity interval according to the channel ratio and the reference channel number includes: The difference between the reference value and the adjustment ratio is calculated as the channel ratio of the target intensity interval, and the product of the channel ratio and the reference channel number is calculated as the channel number of the target intensity interval.

[0011] Optionally, planning and allocating the number of injection needles according to the number of channels and the number of ions in each intensity interval includes: The ratio of the total number of ions and the total number of channels in each intensity interval was calculated to obtain the total number of needles; Constructing a matrix according to the total number of needles and the total number of channels, wherein the number of columns of the matrix is ​​equal to the total number of needles, and the number of rows is equal to the total number of channels; The ions in each group are filled into each row of the matrix in order of retention time.

[0012] Optionally, the step of filling the ions in each group into each row of the matrix in order of retention time further comprises: When filling ions, ions with the same retention time are filled in the order of signal intensity from high to low; When the number of ions in a target group is insufficient to fill a row of the matrix, a null value or ion placeholder is added after the ion list of the target group.

[0013] In a second aspect of the present application, a mass spectrometry intensity-dependent non-target tandem channel allocation system is provided, comprising a parsing module, an allocation module, and an execution module, wherein: An analysis module is configured to analyze the total ion chromatogram of the primary mass spectrometry analysis, group the ions according to their retention time, and read the mass-to-charge ratio and intensity information of the ions in each group; An allocation module is configured to sort each group of ions from high to low according to signal intensity, and allocate a corresponding number of channels to the ions in each group according to the intensity of the sorted ions and a preset corresponding relationship; The execution module is configured to plan and allocate the number of injection needles according to the number of channels and the number of ions in each intensity interval, so as to evenly distribute the ions in each group to each needle.

[0014] In the third aspect of the present application, an electronic device is provided, including a processor, a memory, a user interface and a network interface, the memory is used to store instructions, the user interface and the network interface are both used to communicate with other devices, and the processor is used to execute the instructions stored in the memory so that the electronic device executes any one of the methods described above.

[0015] In a fourth aspect of the present application, a computer-readable storage medium is provided, wherein the computer-readable storage medium stores instructions, and when the instructions are executed, any of the methods described above is executed.

[0016] In summary, one or more technical solutions provided in the embodiments of the present application have at least the following technical effects or advantages: 1. By analyzing the total ion chromatogram of the primary mass spectrometry analysis and grouping the ions according to their retention time, a large amount of mass spectrometry data can be efficiently processed, which helps to quickly identify and classify ions in different time periods, laying a solid foundation for subsequent analysis steps; 2. Sorting ions according to their signal intensity and allocating channels accordingly means that ions with lower signal intensity will be given more attention (i.e., fewer channels, more secondary mass spectrometry scanning resources). This strategy ensures that key information (usually ions with lower concentrations or more likely to contain important biomarkers) can be fully detected and analyzed, thereby improving the accuracy and sensitivity of the analysis; 3. By planning and allocating the number of injection needles, the ions in each group are evenly distributed to each needle, which helps to reduce the error in the experimental process. The even distribution ensures the representativeness of the ions in each needle sample and avoids the deviation of the analysis results caused by too many or too few ions in a needle; 4. Since this method allocates channels based on the signal intensity of ions, and the ion distribution in each needle is relatively uniform, the comparability between data from different experimental batches or different time points is enhanced. This is especially important for long-term research or cross-laboratory collaboration because it helps ensure the consistency and reliability of data; 5. The number of channels is allocated by preset correspondence, which means that it can be adjusted and optimized according to specific experimental requirements or data analysis goals. This flexibility and adaptability enables this method to be widely used in various non-target tandem mass spectrometry analyses to meet the needs of different research fields. BRIEF DESCRIPTION OF THE DRAWINGS

[0017] Figure 1 It is a schematic flow chart of the method for allocating non-target tandem channels that is dependent on mass spectrometry intensity disclosed in the embodiments of the present application; Figure 2 It is a schematic diagram of retention time grouping and ion intensity sorting disclosed in the examples of the present application; Figure 3 is a schematic diagram of the intensity-dependent channel allocation strategy disclosed in the embodiment of the present application; Figure 4 It is a schematic diagram of the injection needle number distribution disclosed in the embodiment of the present application; Figure 5 It is a schematic diagram of the ion intensity distribution and secondary scanning needle number of the bovine liver polar lipid standard disclosed in the examples of the present application; Figure 6 It is a module schematic diagram of a mass spectrometry intensity-dependent non-target tandem channel distribution system disclosed in an embodiment of the present application; Figure 7 It is a structural schematic diagram of an electronic device disclosed in an embodiment of the present application.

[0018] Explanation of the reference numerals: 601, parsing module; 602, allocation module; 603, execution module; 701, processor; 702, communication bus; 703, user interface; 704, network interface; 705, memory. DETAILED DESCRIPTION

[0019] In order to enable technicians in this field to better understand the technical solutions in this specification, the technical solutions in the embodiments of this specification will be clearly and completely described below in conjunction with the drawings in the embodiments of this specification. Obviously, the described embodiments are only part of the embodiments of this application, not all of the embodiments.

[0020] In the description of the embodiments of the present application, words such as "for example" or "for example" are used to indicate examples, illustrations or explanations. Any embodiment or design described as "for example" or "for example" in the embodiments of the present application should not be interpreted as being more preferred or more advantageous than other embodiments or designs. Specifically, the use of words such as "for example" or "for example" is intended to present related concepts in a specific way.

[0021] In the description of the embodiments of the present application, the meaning of the term "multiple" refers to two or more. For example, multiple systems refer to two or more systems, and multiple screen terminals refer to two or more screen terminals. In addition, the terms "first" and "second" are used for descriptive purposes only and cannot be understood as indicating or implying relative importance or implicitly indicating the indicated technical features. Thus, the features defined as "first" and "second" may explicitly or implicitly include one or more of the features. The terms "include", "comprise", "have" and their variations all mean "including but not limited to", unless otherwise specifically emphasized.

[0022] This embodiment discloses a method for allocating non-target tandem channels that is dependent on mass spectrometry intensity, which is applied to a non-target tandem channel allocation platform. Figure 1 is a flow chart of the method for allocating non-target tandem channels dependent on mass spectrometry intensity disclosed in the embodiments of the present application, such as Figure 1 As shown, the method comprises the following steps: S110, analyzing the total ion chromatogram of the primary mass spectrometry analysis, grouping the ions according to their retention time, and reading the mass-to-charge ratio and intensity information of the ions in each group; Total Ion Chromatogram (TIC) is a chromatogram obtained by summing the intensities of all ions detected by the mass spectrometer at each time point. It shows the change in the total intensity of ions at different retention times throughout the analysis. TIC diagrams are often used to quickly view the overall distribution and relative abundance of compounds in a sample. Total ion chromatogram data are exported from the mass spectrometer. These data usually include information in three dimensions: retention time (RT), mass-to-charge ratio (m / z), and intensity. The exported data are preprocessed, including noise removal, curve smoothing, etc., to improve the quality and accuracy of the data. In the preprocessed TIC diagram, ion peaks are detected by algorithms or manually. Ion peaks usually correspond to compounds in the sample, and their position (retention time) and height (intensity) provide key information about the compounds. Reasonable retention time windows are set according to experimental requirements and sample characteristics. These windows should be able to cover all compounds of interest in the sample. The detected ion peaks are assigned to different time windows according to their retention times, that is, different ion groups are formed. The ions in each group have similar retention times and may correspond to the same compound or compounds with similar properties. For each ion peak in each group, extract its mass-to-charge ratio (m / z) and intensity information. The mass-to-charge ratio is the ratio of the mass of an ion to the number of charges it carries, and is a key parameter for distinguishing different ions. The intensity reflects the relative abundance of the ions. Perform quality control on the extracted ion information, including checking the integrity, accuracy, and consistency of the data. Ensure that each ion peak has corresponding mass-to-charge ratio and intensity information, and that this information is reliable.

[0023] The embodiments of the present application will allocate the number of channels according to the signal strength of the ions, giving more channels to ions with high strength and fewer channels to ions with low strength. Any situation in which the number of channels is allocated according to the ion signal strength, and the number of ion channels allocated to ions with high ion signal strength and the number of ion channels allocated to ions with low ion signal strength should fall within the protection scope of the embodiments of the present application.

[0024] Figure 2 Schematic diagram of retention time grouping and ion intensity sorting disclosed in the examples of this application, such as Figure 2As shown, a represents the grouping of the total ion chromatogram of the primary mass spectrometry analysis according to the retention time, and b represents the reading of the mass-to-charge ratio and intensity information of the ions in each group, and sorting them according to the intensity. The results of the primary mass spectrometry analysis are divided into different groups according to the retention time, and the group includes all the ions measured within a period of time. This step allows the subsequent secondary mass spectrometry analysis to be grouped by retention time, thereby effectively avoiding interference when allocating channels to isobaric isomers. For isobaric isomers with different retention times, the intensity sorting in each group is performed independently, so the number of channels allocated is different. On the other hand, grouping improves the utilization efficiency of the number of channels, allowing secondary mass spectrometry analysis of different ions at different retention times.

[0025] S120, sorting each group of ions from high to low according to signal intensity, and assigning a corresponding number of channels to the ions in each group according to the sorted ion intensity and a preset corresponding relationship; In mass spectrometry analysis, in order to optimize the resource allocation of secondary mass spectrometry (MS / MS), a dynamic channel allocation strategy based on intensity threshold is adopted. The core of this strategy is to first sort the ions in each detected ion group (or ion group) from high to low according to their signal intensity. The sorted ion list reflects the relative abundance of ions in the sample, with high-intensity ions at the front of the list and low-intensity ions at the back. According to the sorted ion intensity and the preset correspondence (or allocation rule), the corresponding number of secondary mass spectrometry channels is allocated to the ions in each group. This preset correspondence is set in advance according to experimental requirements and the performance parameters of the mass spectrometer, and aims to balance the resource allocation between high- and low-abundance ions. Figure 3 is a schematic diagram of the intensity-dependent channel allocation strategy disclosed in the embodiment of the present application, such as Figure 3 As shown in the figure, in this example, the following allocation rules are set: the top 30% of ions with the strongest signal intensity are assigned the largest number of channels, i.e., 80 channels; ions with signal intensity between the top 30% and the top 55% are assigned 60 channels; ions with signal intensity between the top 55% and the top 75% are assigned 50 channels; ions with signal intensity between the top 75% and the top 90% are assigned 30 channels; and the 10% of ions with the weakest signal intensity are assigned 20 channels. This dynamic allocation strategy ensures that low-abundance ions are assigned fewer channels, so that sufficient secondary mass spectrometry scanning resources can be obtained, significantly improving their detection rate. For high-abundance ions, the increase in the number of channels reduces their total analysis time, effectively improving the scanning efficiency and analysis speed.

[0026] Optionally, allocating corresponding channel numbers to ions in each group according to the sorted ion intensities and the preset corresponding relationship includes: Setting a first number of intensity ratio thresholds, and dividing each group into a second number of intensity intervals according to the first number of intensity ratio thresholds, where the second number is the first number plus one; determining an adjustment ratio corresponding to each intensity interval according to the second number; The channel ratio of the target intensity interval is determined according to the adjustment ratio, and the number of channels of the target intensity interval is determined according to the channel ratio and the reference channel number, and the target intensity interval is any one of the second number of intensity intervals.

[0027] A first number of intensity ratio thresholds are set, which will be used to divide each group of ions into different intensity intervals. For example, if three intensity ratio thresholds are set, the ion group will be divided into four intensity intervals (because the thresholds separate the intervals, the number of intervals is equal to the number of thresholds plus one). These thresholds can be in percentage form, such as 10%, 30%, 50%, etc., which represent the relative positions of the ion signal intensities. By setting these thresholds, the ions in the ion group can be divided into different intervals from high to low according to the signal intensity. According to the set intensity ratio threshold, each group of ions is divided into a second number of intensity intervals (equal to the first number plus one). An adjustment ratio is determined for each intensity interval. This ratio reflects the weight that the ions in this interval should obtain relative to the ions in other intervals when allocating channels. For the convenience of description, any one of the second number of intensity intervals is selected as the target intensity interval, and the channel ratio that the target intensity interval should occupy is calculated according to the previously determined adjustment ratio. The number of channels that should be allocated to the target intensity interval is determined using the channel ratio and the reference channel number (which may be the total number of channels of the mass spectrometer or the preset initial channel number).

[0028] By setting multiple intensity ratio thresholds, each group of ions is divided into multiple intensity intervals, each interval corresponding to a different adjustment ratio. This method ensures that resources are dynamically adjusted according to the intensity distribution of ions, thereby optimizing the use of resources. Allocating more channels to high-intensity ions corresponds to fewer scanning resources, thereby improving analysis efficiency and speed; allocating fewer channels to low-intensity ions corresponds to more scanning resources, thereby improving the sensitivity and accuracy of analysis and achieving effective resource allocation. For low-intensity ions, their detection sensitivity can be improved by allocating more analysis time (i.e., fewer channels and more secondary mass spectrometry acquisition time). This is particularly important for the analysis of trace components in complex samples, because these components often have weak signals and are difficult to detect directly. The dynamic allocation strategy reduces the excessive collection of high-intensity ions and avoids the waste of resources, while ensuring that low-intensity ions have enough secondary spectra to accumulate, thereby improving the overall quality of the data. This helps to more accurately analyze the composition and relative abundance of compounds in the sample. By setting adjustable intensity ratio thresholds and adjustment ratios, it can be flexibly adjusted according to different experimental requirements and sample characteristics. This flexibility and adaptability enable this method to be widely used in various mass spectrometry analysis scenarios to meet the needs of different research fields.

[0029] Optionally, determining the adjustment ratio of each intensity interval according to the second number includes: The ratio of the preset reference value to the second number is used as a decreasing ratio, and the adjustment ratio of the target intensity interval is determined according to the position of the target intensity interval in the first sequence and the decreasing ratio. The first sequence is the arrangement order of the second number of intensity intervals.

[0030] Continuing with the above example, multiple intensity intervals are divided according to signal strength: the top 30% with the strongest signal strength, the signal strength between the top 30% and the top 55%, the signal strength between the top 55% and the top 75%, the signal strength between the top 75% and the top 90%, and the weakest 10%. The ratio of the preset reference value to the second number is used as the decreasing ratio. Assuming that the second number is 5 and the preset reference value is 1, the decreasing ratio is 0.2. The adjustment ratio of the target intensity interval is determined according to the decreasing ratio and the position of the target intensity interval in the first order. The first order refers to the order of intensity intervals arranged from high to low according to signal strength. For the top 30% interval with the strongest signal strength (i.e., the first interval), its adjustment ratio can be set to the preset reference value 1, and for subsequent intervals, the adjustment ratio is determined according to the decreasing ratio. For example: the adjustment ratio of the second interval is 1-0.2=0.8, the adjustment ratio of the third interval is 1-0.2*2=0.6, and so on, until the last interval.

[0031] By using the ratio of the preset reference value to the second number as a decreasing ratio, and determining the adjustment ratio according to the position of the target intensity interval in the first order and the decreasing ratio, a flexible resource allocation method is provided. This flexibility makes it possible to tilt resources to different degrees for ions of different intensities according to experimental requirements and analysis objectives, thereby optimizing the results of mass spectrometry. Since the importance of ions of different intensities in mass spectrometry may be different, by allocating different adjustment ratios to different intensity intervals, it can be ensured that resources are used more reasonably. By allocating reasonable resources to different intensity intervals, it helps to improve the efficiency of mass spectrometry. Since resources are more reasonably allocated, it helps to improve the accuracy of mass spectrometry results. By allocating appropriate resources to ions of different intensities, it can be ensured that each ion is fully detected and analyzed, thereby reducing errors and uncertainties.

[0032] Optionally, determining the adjustment ratio of the target intensity interval according to the position of the target intensity interval in the first sequence and the decreasing ratio includes: The first position of the target intensity interval is obtained, the position difference between the first position and the second position of the first intensity interval in the first sequence is calculated, and the product of the position difference and the decreasing ratio is calculated as the adjustment ratio of the target intensity interval.

[0033] Determine the position of the target intensity interval in the first order (i.e., the order in which all intensity intervals are arranged). For example, if the intensity intervals are arranged from high to low and each interval is assigned a sequence number (starting at 1), then the first position of the target intensity interval is its sequence number in this sequence. Calculate the position difference between the first position of the target intensity interval and the second position of the first intensity interval in the first order. For example, the second position is 1 (because the position of the first intensity interval is always 1) and the first position of the target intensity interval is 3, then the position difference is 3-1=2. Multiply the position difference by the decrement ratio to get the adjustment ratio of the target intensity interval. The decrement ratio is a preset value that determines how the adjustment ratio decreases as the position difference increases. Assuming the decrement ratio is 0.2, the adjustment ratio of the target intensity interval is the position difference (2 in this example) multiplied by 0.2.

[0034] By obtaining the first position of the target intensity interval, calculating the position difference between the position and the second position of the first intensity interval in the first order, and then multiplying it by the decreasing ratio, an accurate adjustment ratio can be obtained. This method avoids the errors that may be caused by subjective judgment or empirical allocation, making resource allocation more objective and scientific. The method has strong adaptability and can be applied to different mass spectrometry analysis scenarios. Whether it is analyzing multiple ions in a complex mixture or performing quantitative analysis on specific target ions, the adjustment ratio can be calculated by adjusting the decreasing ratio and the position difference to meet different analysis requirements. The method is simple to operate and easy to implement. It only needs to determine the position of the target intensity interval, calculate the position difference, and multiply it by the decreasing ratio to obtain the adjustment ratio. This calculation process is simple and clear, and does not require complex mathematical models or advanced calculation tools. Through reasonable resource allocation, this method helps to optimize the results of mass spectrometry analysis. At the same time, since resources are used more reasonably, the analysis time can be shortened and the analysis efficiency can be improved while ensuring the quality of the analysis results.

[0035] Optionally, determining the channel ratio of the target intensity interval according to the adjustment ratio, and determining the number of channels in the target intensity interval according to the channel ratio and the reference channel number includes: The difference between the reference value and the adjustment ratio is calculated as the channel ratio of the target intensity interval, and the second product of the channel ratio and the reference channel number is calculated as the channel number of the target intensity interval.

[0036] The reference value may be a preset value, and in the embodiment of the present application, the reference value may be 1. The difference between the reference value and the adjustment ratio is calculated as the channel ratio of the target intensity interval. For example, when the reference value is 1 and the adjustment ratio is 0.8, the channel ratio is 1-0.8=0.2. After obtaining the channel ratio, the next step is to calculate the number of channels in the target intensity interval based on this ratio and the known number of reference channels. This is usually achieved by multiplying the channel ratio by the reference number of channels. For example, if the reference number of channels is 100, the number of channels in the target intensity interval is 100*0.2=20.

[0037] S130 , planning and allocating the number of injection needles according to the number of channels and the number of ions in each intensity interval, so as to evenly distribute the ions in each group to each needle.

[0038] In order to distribute ions evenly into each needle, Figure 4 Schematic diagram of injection needle number distribution disclosed in the embodiment of the present application, such as Figure 4 As shown in FIG, assuming that the total number of ions in the five groups is 100 and the number of channels is set to 20, the division method is shown in b.

[0039] Optionally, planning and allocating the number of injection needles according to the number of channels and the number of ions in each intensity interval includes: The ratio of the total number of ions and the total number of channels in each intensity interval was calculated to obtain the total number of needles; Constructing a matrix according to the total number of needles and the total number of channels, wherein the number of columns of the matrix is ​​equal to the total number of needles, and the number of rows is equal to the total number of channels; The ions in each group are filled into each row of the matrix in order of retention time.

[0040] Calculate the total number of injections required (n_injection), which can be obtained by dividing the total number of ions (n_ion) by the total number of channels (n_channel). That is: n_injection = n_ion / n_channel. It should be noted that since the number of ions and the number of channels may not be integer multiples, the calculated total number of injections may be a fractional number. In practice, we need to round up the total number of injections to ensure that all ions can be assigned to the corresponding injections. Build a matrix based on the total number of injections and the number of channels. The number of columns in this matrix is ​​equal to the total number of injections (rounded up) and the number of rows is equal to the number of channels. In this way, each column of the matrix represents a list of ions analyzed by one injection, and each row represents ions in different channels. After building the matrix, the ions need to be grouped and sorted by retention time. Retention time is the time that ions stay in the chromatographic column, which reflects the physical and chemical properties of the ions. Sorting ions by retention time helps to better separate and detect them in mass spectrometry analysis. After sorting, fill the ions into the matrix row by row in order. Since the ions have been sorted by retention time, the ions filled into the matrix will maintain their original order. In this way, the retention time of the ions in each column will have a large difference, thereby improving the effectiveness of the secondary mass spectrometry analysis. After filling the matrix, the ion list of each column needs to be analyzed and optimized. This includes checking whether the number of ions is evenly distributed, whether there is overload, etc. If it is found that the number of ions in a certain column is too much or too little, adjustments can be made according to the actual situation, such as increasing or decreasing the number of injection needles, adjusting channel allocation, etc.

[0041] By calculating the ratio of the total number of ions to the total number of channels, the total number of needles required can be accurately determined. This method avoids the waste of resources, ensures that each channel can be fully utilized, and ensures that all ions have the opportunity to be detected. Constructing a matrix and filling the ions into each row in order of retention time can ensure that each group of ions is evenly distributed between the injection needles. This uniform distribution helps to reduce interference between ions and improve the accuracy and sensitivity of mass spectrometry. Sorting ions by retention time and filling them into the matrix can optimize the detection order. Ions with similar retention times will be assigned to different injection needles, which helps to better separate and detect these ions in mass spectrometry. At the same time, this sorting method can also reduce analysis time and improve detection efficiency. Since it can ensure that ions are evenly distributed between injection needles and optimize the detection order, the effectiveness of secondary mass spectrometry can be improved. This helps to more accurately identify and analyze compounds in samples and provide more reliable data support for scientific research.

[0042] Optionally, the step of filling the ions in each group into each row of the matrix in order of retention time further comprises: When filling ions, ions with the same retention time are filled in the order of signal intensity from high to low; When the number of ions in a target group is insufficient to fill a row of the matrix, a null value or ion placeholder is added after the ion list of the target group.

[0043] In the process of filling ions into the matrix, multiple ions with the same retention time may be encountered. In order to more efficiently utilize the detection capacity of the mass spectrometer and improve the accuracy of the analysis, it is decided to further sort these ions with the same retention time and fill them in order from high to low signal intensity. Signal intensity is the signal size generated by ions in the mass spectrometer, which reflects the concentration or number of ions. By sorting by signal intensity, it can be ensured that ions with intensities close to retention times are assigned to different injection needles. This helps to obtain more information about the sample within a limited detection time and improve the sensitivity and accuracy of mass spectrometry analysis. When constructing the matrix, it is assumed that each channel (that is, each row of the matrix) will be filled with ions. However, in actual operation, it may be encountered that the number of ions of some target groups is not enough to fill a row. In order to maintain the integrity and consistency of the matrix structure, empty values ​​or ion placeholders can be added after these ion lists. Empty values ​​indicate that no ions are assigned to this position, while ion placeholders are virtual ions that do not generate signals in actual detection. The purpose of adding empty values ​​or ion placeholders is to keep the number of rows in the matrix unchanged, so as to facilitate subsequent data processing and analysis. At the same time, this also makes it possible to more intuitively see which channels are empty or underutilized, thus providing a reference for future experimental design and optimization.

[0044] Figure 5 Schematic diagram of the ion intensity distribution and secondary scanning needle number of the bovine liver polar lipid standard disclosed in the examples of this application; Figure 5 As shown, the embodiment of the present application increases the number of channels for high-abundance ions and reduces the number of channels for low-abundance ions, thereby reducing the number of needles for secondary scanning of high-abundance ions and shortening the time; while the number of needles for secondary scanning of low-abundance ions increases, which increases the number of secondary spectra obtained for low-abundance ions and improves the identification effect of low-abundance substances. The application in actual samples proves the practicality of this method in reducing analysis time and improving the detection rate of low-abundance ions, thereby greatly improving the overall analysis performance.

[0045] This embodiment also discloses a mass spectrometry intensity-dependent non-target tandem channel distribution system, Figure 6 Schematic diagram of the module of the distribution system of the mass spectrometry intensity-dependent non-target tandem channel disclosed in the embodiment of the present application, such as Figure 6 As shown, the system includes a parsing module 601, an allocation module 602 and an execution module 603, wherein: The analysis module 601 is configured to analyze the total ion chromatogram of the primary mass spectrometry analysis, group the ions according to their retention time, and read the mass-to-charge ratio and intensity information of the ions in each group; The allocation module 602 is configured to sort each group of ions from high to low according to the signal intensity, and allocate a corresponding number of channels to the ions in each group according to the sorted ion intensity and a preset corresponding relationship; The execution module 603 is configured to plan and allocate the number of injection needles according to the number of channels and the number of ions in each intensity interval, so as to evenly distribute the ions in each group to each needle.

[0046] Optionally, the allocation module 602 is configured to: Setting a first number of intensity ratio thresholds, and dividing each group into a second number of intensity intervals according to the first number of intensity ratio thresholds, where the second number is the first number plus one; determining an adjustment ratio corresponding to each intensity interval according to the second number; The channel ratio of the target intensity interval is determined according to the adjustment ratio, and the number of channels of the target intensity interval is determined according to the channel ratio and the reference channel number, and the target intensity interval is any one of the second number of intensity intervals.

[0047] Optionally, the allocation module 602 is configured to: The ratio of the preset reference value to the second number is used as a decreasing ratio, and the adjustment ratio of the target intensity interval is determined according to the position of the target intensity interval in the first sequence and the decreasing ratio. The first sequence is the arrangement order of the second number of intensity intervals.

[0048] Optionally, the allocation module 602 is configured to: The first position of the target intensity interval is obtained, the position difference between the first position and the second position of the first intensity interval in the first sequence is calculated, and the product of the position difference and the decreasing ratio is calculated as the adjustment ratio of the target intensity interval.

[0049] Optionally, the allocation module 602 is configured to: The difference between the reference value and the adjustment ratio is calculated as the channel ratio of the target intensity interval, and the second product of the channel ratio and the reference channel number is calculated as the channel number of the target intensity interval.

[0050] Optionally, the execution module 603 is configured to: The ratio of the total number of ions and the total number of channels in each intensity interval was calculated to obtain the total number of needles; Constructing a matrix according to the total number of needles and the total number of channels, wherein the number of columns of the matrix is ​​equal to the total number of needles, and the number of rows is equal to the total number of channels; The ions in each group are filled into each row of the matrix in order of retention time.

[0051] Optionally, the execution module 603 is configured to: When filling ions, ions with the same retention time are filled in the order of signal intensity from high to low; When the number of ions in a target group is insufficient to fill a row of the matrix, a null value or ion placeholder is added after the ion list of the target group.

[0052] It should be noted that: when the device provided in the above embodiment realizes its function, only the division of the above functional modules is used as an example. In actual application, the above functions can be assigned to different functional modules as needed, that is, the internal structure of the device is divided into different functional modules to complete all or part of the functions described above. In addition, the device and method embodiments provided in the above embodiment belong to the same concept, and the specific implementation process is detailed in the method embodiment, which will not be repeated here.

[0053] This embodiment also discloses an electronic device, referring to Figure 7 The electronic device may include: at least one processor 701 , at least one communication bus 702 , a user interface 703 , a network interface 704 , and at least one memory 705 .

[0054] The communication bus 702 is used to realize the connection and communication between these components.

[0055] The user interface 703 may include a display screen (Display) and a camera (Camera). Optionally, the user interface 703 may also include a standard wired interface and a wireless interface.

[0056] The network interface 704 may optionally include a standard wired interface or a wireless interface (such as a WI-FI interface).

[0057] Among them, the processor 701 may include one or more processing cores. The processor 701 uses various interfaces and lines to connect various parts in the entire server, and executes various functions of the server and processes data by running or executing instructions, programs, code sets or instruction sets stored in the memory 705, and calling data stored in the memory 705. Optionally, the processor 701 can be implemented in at least one hardware form of digital signal processing (Digital Signal Processing, DSP), field programmable gate array (Field-Programmable Gate Array, FPGA), and programmable logic array (Programmable Logic Array, PLA). The processor 701 can integrate one or a combination of a central processing unit (Central Processing Unit, CPU), a graphics processing unit (Graphics Processing Unit, GPU) and a modem. Among them, the CPU mainly processes the operating system, user interface and application programs; the GPU is responsible for rendering and drawing the content to be displayed on the display screen; the modem is used to process wireless communications. It can be understood that the above-mentioned modem may not be integrated into the processor 701, and it can be implemented separately through a chip.

[0058] Among them, the memory 705 may include a random access memory (Random Access Memory, RAM) and may also include a read-only memory (Read-Only Memory). Optionally, the memory 705 includes a non-transitory computer-readable storage medium. The memory 705 can be used to store instructions, programs, codes, code sets or instruction sets. The memory 705 may include a program storage area and a data storage area, wherein the program storage area may store instructions for implementing an operating system, instructions for at least one function (such as a touch function, a sound playback function, an image playback function, etc.), instructions for implementing the above-mentioned various method embodiments, etc.; the data storage area may store data involved in the above-mentioned various method embodiments, etc. The memory 705 may also be optionally at least one storage device located away from the aforementioned processor 701. As Figure 7 As shown, the memory 705 as a computer storage medium may include an operating system, a network communication module, a user interface module, and an application program for a method for allocating non-target tandem channels that are dependent on mass spectrum intensity.

[0059] exist Figure 7 In the electronic device shown, the user interface 703 is mainly used to provide an input interface for the user and obtain data input by the user; and the processor 701 can be used to call the application program of the allocation method of the mass spectrum intensity-dependent non-target tandem channel stored in the memory 705. When executed by one or more processors 701, the electronic device executes one or more methods in the above-mentioned embodiments.

[0060] It should be noted that, for the aforementioned method embodiments, for the sake of simplicity, they are all described as a series of action combinations, but those skilled in the art should be aware that the present application is not limited by the order of the actions described, because according to the present application, certain steps can be performed in other orders or simultaneously. Secondly, those skilled in the art should also be aware that the embodiments described in the specification are all preferred embodiments, and the actions and modules involved are not necessarily required for the present application.

[0061] In the above embodiments, the description of each embodiment has its own emphasis. For parts that are not described in detail in a certain embodiment, reference can be made to the relevant descriptions of other embodiments.

[0062] In the several embodiments provided in this application, it should be understood that the disclosed devices can be implemented in other ways. For example, the device embodiments described above are only schematic, such as the division of units, which is only a logical function division. There may be other division methods in actual implementation, such as multiple units or components can be combined or integrated into another system, or some features can be ignored or not executed. Another point is that the mutual coupling or direct coupling or communication connection shown or discussed can be through some service interfaces, and the indirect coupling or communication connection of devices or units can be electrical or other forms.

[0063] The units described as separate components may or may not be physically separated, and the components shown as units may or may not be physical units, that is, they may be located in one place or distributed on multiple network units. Some or all of the units may be selected according to actual needs to achieve the purpose of the solution of this embodiment.

[0064] In addition, each functional unit in each embodiment of the present application may be integrated into one processing unit, or each unit may exist physically separately, or two or more units may be integrated into one unit. The above-mentioned integrated unit may be implemented in the form of hardware or in the form of software functional units.

[0065] If the integrated unit is implemented in the form of a software functional unit and sold or used as an independent product, it can be stored in a computer-readable memory 705. Based on this understanding, the technical solution of the present application, or the part that contributes to the prior art, or all or part of the technical solution can be embodied in the form of a software product, which is stored in a memory 705 and includes several instructions for a computer device (which can be a personal computer, server or network device, etc.) to perform all or part of the steps of the various embodiments of the present application. The aforementioned memory 705 includes: various media that can store program codes, such as a USB flash drive, a mobile hard disk, a magnetic disk or an optical disk.

[0066] The above is only an exemplary embodiment of the present disclosure and cannot be used to limit the scope of the present disclosure. That is, any equivalent changes and modifications made according to the teachings of the present disclosure are still within the scope of the present disclosure. After considering the disclosure of the specification, those skilled in the art will easily think of other embodiments of the present disclosure. This application is intended to cover any modification, use or adaptation of the present disclosure, which follows the general principles of the present disclosure and includes common knowledge or customary technical means in the technical field that are not recorded in the present disclosure. The description and examples are only regarded as exemplary, and the scope and spirit of the present disclosure are defined by the claims.

Claims

1. A method for allocating non-target tandem channels that is mass spectrometry intensity dependent, characterized in that: Applied to a non-target tandem channel allocation platform, the method comprises: Analyze the total ion chromatogram of the primary mass spectrometry analysis, group the ions according to their retention time, and read the mass-to-charge ratio and intensity information of the ions in each group; Each group of ions is sorted from high to low according to the signal intensity, and the corresponding number of channels is allocated to the ions in each group according to the sorted ion intensity and the preset corresponding relationship; According to the number of channels and the number of ions in each intensity interval, the number of injection needles is planned and allocated to evenly distribute the ions in each group to each needle.

2. The method for allocating non-target tandem channels dependent on mass spectrum intensity according to claim 1, characterized in that: The allocating corresponding channel numbers to the ions in each group according to the sorted ion intensities and the preset corresponding relationship comprises: Setting a first number of intensity ratio thresholds, and dividing each group into a second number of intensity intervals according to the first number of intensity ratio thresholds, where the second number is the first number plus one; determining an adjustment ratio for each intensity interval according to the second number; The channel ratio of the target intensity interval is determined according to the adjustment ratio, and the number of channels of the target intensity interval is determined according to the channel ratio and the reference channel number, and the target intensity interval is any one of the second number of intensity intervals.

3. The method for allocating non-target tandem channels dependent on mass spectrum intensity according to claim 2, characterized in that: Determining the adjustment ratio of each intensity interval according to the second number includes: The ratio of the preset reference value to the second number is used as a decreasing ratio, and the adjustment ratio of the target intensity interval is determined according to the position of the target intensity interval in the first sequence and the decreasing ratio. The first sequence is the arrangement order of the second number of intensity intervals.

4. The method for allocating mass spectrum intensity-dependent non-target tandem channels according to claim 3, characterized in that: The step of determining the adjustment ratio of the target intensity interval according to the position of the target intensity interval in the first sequence and the decreasing ratio comprises: The first position of the target intensity interval is obtained, the position difference between the first position and the second position of the first intensity interval in the first sequence is calculated, and the product of the position difference and the decreasing ratio is calculated as the adjustment ratio of the target intensity interval.

5. The method for allocating mass spectrum intensity-dependent non-target tandem channels according to claim 4, characterized in that: Determining the channel ratio of the target intensity interval according to the adjustment ratio, and determining the number of channels in the target intensity interval according to the channel ratio and the reference channel number includes: The difference between the reference value and the adjustment ratio is calculated as the channel ratio of the target intensity interval, and the second product of the channel ratio and the reference channel number is calculated as the channel number of the target intensity interval.

6. The method for allocating mass spectrum intensity-dependent non-target tandem channels according to claim 1, characterized in that: The planning and allocating of the number of injection needles according to the number of channels and the number of ions in each intensity interval includes: The ratio of the total number of ions and the total number of channels in each intensity interval was calculated to obtain the total number of needles; Constructing a matrix according to the total number of needles and the total number of channels, wherein the number of columns of the matrix is ​​equal to the total number of needles, and the number of rows is equal to the total number of channels; The ions in each group are filled into each row of the matrix in order of retention time.

7. The method for allocating mass spectrum intensity-dependent non-target tandem channels according to claim 6, characterized in that: The step of sequentially filling the ions in each group into each row of the matrix according to the order of retention time also includes: When filling ions, ions with the same retention time are filled in the order of signal intensity from high to low; When the number of ions in a target group is insufficient to fill a row of the matrix, a null value or ion placeholder is added after the ion list of the target group.

8. A mass spectrometry intensity-dependent non-target tandem channel distribution system, characterized in that: It includes parsing module, allocation module and execution module, among which: An analysis module is configured to analyze the total ion chromatogram of the primary mass spectrometry analysis, group the ions according to their retention time, and read the mass-to-charge ratio and intensity information of the ions in each group; An allocation module is configured to sort each group of ions from high to low according to signal intensity, and allocate a corresponding number of channels to the ions in each group according to the intensity of the sorted ions and a preset corresponding relationship; The execution module is configured to plan and allocate the number of injection needles according to the number of channels and the number of ions in each intensity interval, so as to evenly distribute the ions in each group to each needle.

9. An electronic device, characterized in that: It includes a processor, a memory, a user interface and a network interface, the memory is used to store instructions, the user interface and the network interface are both used to communicate with other devices, and the processor is used to execute the instructions stored in the memory so that the electronic device executes the method as described in any one of claims 1-7.

10. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores instructions, and when the instructions are executed, the method according to any one of claims 1 to 7 is performed.

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