A compound matching method and device based on mass spectrometry data
By constructing the similarity calculation of fragment database and mass spectrometry data of standard products, combined with the ion weight difference method, the problem of inaccurate compound matching in the existing technology is solved, the ability to identify and identify trace components is improved, and more reliable Analysis results.
Patent Information
- Application Number
- CN202410498183.8
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- Filing Date
- 2024-04-24
- Publication Date
- 2024-12-31
- Estimated Expiration
- 2044-04-24
AI Technical Summary
Existing mass spectrometry data analysis methods are difficult to accurately match compounds, resulting in the inability to identify and identify trace components such as drug impurities.
By constructing a fragment database of standards, using mass spectrometry data to calculate similarity, combining information from ion peak group and relative abundance group, the ion weight difference method is used to calculate the similarity between the sample to be identified and the standard, and the most likely compound is recommended. .
It improves the ability to accurately identify and identify compounds, enhances the reliability of the analysis, and through consideration of weight and difference, the similarity results are made more scientific and reasonable, and have certain fault tolerance to adapt to data under different conditions.
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Figure CN118351969B_ABST
Abstract
Description
Technical Field
[0001] The present application relates to the technical field of mass spectrometry data calculation, and in particular to a compound matching method based on mass spectrometry data and a compound matching device based on mass spectrometry data. Background Art
[0002] Mass spectrometry is widely used in many fields such as chemistry, biology, and drug development, and is specifically used to study the mass of substances. By measuring the mass-to-charge ratio (mass to charge ratio) of the parent ion and the daughter ion in the sample, mass spectrometry can deeply analyze the composition and structure of the substance. Its high sensitivity and high specificity make it suitable for the analysis of trace samples.
[0003] In a mass spectrometer, the sample passes through a series of components, such as quadrupoles and collision cells, that screen and collide the ions. These features allow analysts to conduct in-depth analysis of selected ions, resulting in more precise results. When specific ions collide with electrons of a certain amount of energy, they undergo further fragmentation, producing daughter or fragment ions.
[0004] Since each compound has its own unique chemical structure, it will show unique rules when fragmenting. This means that under fixed conditions, the product ions and their abundances produced by each compound are relatively fixed. These stable fragmentation patterns and fragment ion peaks provide key clues for the qualitative identification of unknown compounds.
[0005] In order to make full use of the fragment information of compounds for qualitative analysis, it is hoped that there is a scientific and reasonable matching method to accurately compare the fragment information to improve the reliability of the analysis. In order to implement this plan, the mass-to-charge ratio of each fragment ion peak of the standard, the abundance (signal intensity) of each ion peak and other information are first collected to build a fragment library of the standard. Then, in conjunction with the similarity algorithm, the similarity calculation of the sample to be identified can be performed. According to the similarity score between the sample to be identified and the compound in the standard library, the most likely compound is recommended to achieve accurate identification and identification of trace components, such as drug impurities. Summary of the invention
[0006] The object of the present invention is to provide a compound matching method based on mass spectrometry data to solve at least one of the above-mentioned technical problems.
[0007] The present invention provides the following scheme:
[0008] According to one aspect of the present invention, a compound matching method based on mass spectrometry data is provided, the compound matching method based on mass spectrometry data comprising:
[0009] Acquire a standard product fragment database, wherein the standard product fragment database includes at least one set of standard product ion peak data groups and standard product information corresponding to each set of standard product ion peak data groups;
[0010] Acquire an ion peak data set of a sample to be identified;
[0011] The similarity between the ion peak data set of the sample to be identified and each set of standard ion peak data set is calculated respectively, so as to obtain the standard information corresponding to the set of standard ion peak data sets with the highest similarity to the sample to be identified.
[0012] Optionally, the compound matching method based on mass spectrometry data further comprises:
[0013] A fragment database of the standard is generated.
[0014] Optionally, generating the standard fragment database includes:
[0015] Access to a variety of standards;
[0016] Perform the following operations for each standard:
[0017] Different collision energies are applied to the standard products respectively, so that each standard product is subjected to a collision test at different collision energies;
[0018] Collecting ion peak groups and relative abundance groups of each standard substance at different collision energies during the test, wherein the ion peak group includes at least two ion peaks, the number of the relative abundance groups is the same as the number of the ion peak groups, one ion peak corresponds to one relative abundance, and the ion peak group and the relative abundance group of a standard substance at each collision energy constitute a set of standard substance ion peak data groups;
[0019] Set the corresponding standard information for each set of standard ion peak data sets.
[0020] Optionally, the step of obtaining an ion peak data set of a sample to be identified includes:
[0021] Applying collision energy to the sample to be identified, so that the sample to be identified undergoes a collision test;
[0022] The ion peak groups and relative abundance groups of the samples to be identified are collected during the experiment, wherein the ion peak groups include at least 2 ion peaks, the number of the relative abundance groups is the same as the number of ion peak groups, and the ion peak groups and the relative abundance groups constitute the ion peak data group of the samples to be identified.
[0023] Optionally, the similarity calculation of the ion peak data group of the sample to be identified and each group of standard ion peak data groups is performed respectively, so as to obtain the standard information corresponding to a group of standard ion peak data groups with the highest similarity to the sample to be identified as the information of the sample to be identified, including:
[0024] Acquire ion peak data sets of each group of standard samples to which the same collision energy is applied as that of the sample to be identified;
[0025] The following operations are performed on the sample to be identified and each group of standard ion peak data groups: each ion peak in the ion peak data group of the sample to be identified is aligned with each ion peak in the standard ion peak data group, so that an ion peak of the sample to be identified and an ion peak in the standard ion peak data group form a corresponding relationship, and two ion peaks with a corresponding relationship constitute an ion peak group to be calculated;
[0026] Based on each ion peak group to be calculated, the similarity between the sample to be identified and each group of standard ion peak data groups is obtained by the ion weight difference method.
[0027] Optionally, the obtaining the similarity between the sample to be identified and each group of standard ion peak data groups by the ion weight difference method based on each group of ion peaks to be calculated includes:
[0028] Respectively obtain weight information of each ion peak in the standard ion peak data group;
[0029] Obtain the difference of each group of ion peaks to be calculated respectively;
[0030] Based on the difference and the weight information, similarity values of the sample to be identified and each group of standard ion peak data sets with the same collision energy as the sample to be identified are respectively obtained.
[0031] Optionally, the similarity values of the sample to be identified and each group of standard ion peak data sets with the same collision energy as the sample to be identified are obtained based on the difference and the weight information using the following formula:
[0032] s=w1d1+w2d2+……+w i d i ;in,
[0033] s is the similarity value, w i is the weight information of the i-th ion peak in the standard, d i is the difference of the i-th ion peak group to be calculated.
[0034] Optionally, the weight information of the i-th ion peak in the standard is obtained using the following formula:
[0035] in,
[0036] w i is the weight corresponding to the i-th ion peak in the standard ion peak data set; n is the sequence number of the ion peak; A n is the relative abundance of the nth ion peak; m is the total number of ion peaks, and the m value is ≥2.
[0037] Optionally, the difference of each group of ion peak groups to be calculated is obtained using the following formula:
[0038] d i =1-|A si -A ui | a ;in,
[0039] A si is the relative abundance corresponding to the i-th ion peak in the standard; A ui is the relative abundance of the ion peak in the sample to be identified corresponding to the i-th ion peak in the standard; a is an empirical parameter; d i is the difference between the i-th group of ion peaks to be calculated.
[0040] The present application also provides a compound matching device based on mass spectrometry data, the compound matching device based on mass spectrometry data comprising:
[0041] A standard product fragment database acquisition module, wherein the standard product fragment database acquisition module is used to acquire a standard product fragment database, wherein the standard product fragment database includes at least one set of standard product ion peak data groups and standard product information corresponding to each set of standard product ion peak data groups;
[0042] An ion peak data group acquisition module for samples to be identified, wherein the ion peak data group acquisition module is used to acquire the ion peak data group of the samples to be identified;
[0043] The similarity calculation module is used to perform similarity calculation on the ion peak data group of the sample to be identified and each group of standard ion peak data groups, so as to obtain the standard information corresponding to the group of standard ion peak data groups with the highest similarity to the sample to be identified.
[0044] The compound matching method based on mass spectrometry data of the present application can calculate the similarity between the mass spectrometry data of the sample to be identified and the standard data, and recommend the closest compound based on the similarity.
[0045] In this application, based on the mass spectrometry data collected under different collision energies, the information of ion peak groups and relative abundance groups is used for similarity calculation of standard products and samples to be identified. Setting different energies can fully obtain the standard fragmentation rules and form rich and detailed features. In addition, according to the size of the relative abundance, the corresponding weight is set, so that the ion peaks with a large proportion are focused on. At the same time, in order to examine the difference in the relative abundance of each ion peak, the difference of the ion peak group to be calculated is added on the basis of the weight. The starting point is to examine the consistency of the fragmentation law under the same energy, which is more scientific and reasonable in judgment. Due to the addition of weights and differences, the similarity results can be distributed between 0 and 1. The closer to 1, the more similar, the closer to 0, the less similar, the fixed range, and easy to calculate and judge. In addition, in the process of similarity calculation, the empirical parameter a is introduced, and the influence of the difference on the final similarity result can be artificially controlled. When the a value is larger, the lower the requirement for relative abundance consistency, that is, the lower the requirement for fragmentation law, and the looser the assessment standard; when the a value is smaller, the higher the requirement for relative abundance consistency. The value of the empirical parameter a is (0, +∞). The addition of empirical parameters can not only make the algorithm more fault-tolerant, but also adjust the a value for data with different deviations, so that the algorithm can adapt to data generated under different conditions. BRIEF DESCRIPTION OF THE DRAWINGS
[0046] Figure 1 It is a schematic diagram of the process of the compound matching method based on mass spectrometry data in one embodiment of the present application.
[0047] Figure 2 It is a schematic diagram of collision data of a compound matching method based on mass spectrometry data in one embodiment of the present application. DETAILED DESCRIPTION
[0048] The technical solution of the present invention will be described clearly and completely below in conjunction with the accompanying drawings. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.
[0049] Figure 1 It is a schematic diagram of the process of the compound matching method based on mass spectrometry data in one embodiment of the present application.
[0050] like Figure 1 The compound matching methods shown based on mass spectrometry data include:
[0051] Step 1: obtaining a standard product fragment database, wherein the standard product fragment database includes at least one set of standard product ion peak data groups and standard product information corresponding to each set of standard product ion peak data groups;
[0052] Step 2: Obtain the ion peak data set of the sample to be identified;
[0053] Step 3: Calculate the similarity between the ion peak data set of the sample to be identified and each set of standard ion peak data sets, so as to obtain the standard information corresponding to the set of standard ion peak data sets with the highest similarity to the sample to be identified.
[0054] The compound matching method based on mass spectrometry data of the present application can calculate the similarity between the mass spectrometry data of the sample to be identified and the standard data, and recommend the closest compound based on the similarity.
[0055] In this embodiment, the compound matching method based on mass spectrometry data further includes:
[0056] A fragment database of the standard is generated.
[0057] In this embodiment, generating the standard fragment database includes:
[0058] Access to a variety of standards;
[0059] Perform the following operations for each standard:
[0060] Different collision energies are applied to the standard products respectively, so that each standard product is subjected to a collision test at different collision energies;
[0061] Collecting ion peak groups and relative abundance groups of each standard substance at different collision energies during the test, wherein the ion peak group includes at least two ion peaks, the number of the relative abundance groups is the same as the number of the ion peak groups, one ion peak corresponds to one relative abundance, and the ion peak group and the relative abundance group of a standard substance at each collision energy constitute a set of standard substance ion peak data groups;
[0062] Set the corresponding standard information for each set of standard ion peak data sets.
[0063] In this embodiment, obtaining the ion peak data set of the sample to be identified includes:
[0064] Applying collision energy to the sample to be identified, so that the sample to be identified undergoes a collision test;
[0065] The ion peak groups and relative abundance groups of the samples to be identified are collected during the experiment, wherein the ion peak groups include at least 2 ion peaks, the number of the relative abundance groups is the same as the number of ion peak groups, and the ion peak groups and the relative abundance groups constitute the ion peak data group of the samples to be identified.
[0066] In this embodiment, the similarity calculation of the ion peak data group of the sample to be identified and each group of standard ion peak data groups is performed respectively, so as to obtain the standard information corresponding to the group of standard ion peak data groups with the highest similarity to the sample to be identified as the information of the sample to be identified, including:
[0067] Acquire ion peak data sets of each group of standard samples to which the same collision energy is applied as that of the sample to be identified;
[0068] The following operations are performed on the sample to be identified and each group of standard ion peak data groups: each ion peak in the ion peak data group of the sample to be identified is aligned with each ion peak in the standard ion peak data group, so that an ion peak of the sample to be identified and an ion peak in the standard ion peak data group form a corresponding relationship, and two ion peaks with a corresponding relationship constitute an ion peak group to be calculated;
[0069] Based on each ion peak group to be calculated, the similarity between the sample to be identified and each group of standard ion peak data groups is obtained by the ion weight difference method.
[0070] In this embodiment, the method of obtaining the similarity between the sample to be identified and each group of standard ion peak data groups by using the ion weight difference method based on each group of ion peaks to be calculated includes:
[0071] Respectively obtain weight information of each ion peak in the standard ion peak data group;
[0072] Obtain the difference of each group of ion peaks to be calculated respectively;
[0073] Based on the difference and the weight information, similarity values of the sample to be identified and each group of standard ion peak data sets with the same collision energy as the sample to be identified are respectively obtained.
[0074] In this embodiment, the similarity values of the sample to be identified and each group of standard ion peak data groups with the same collision energy as the sample to be identified are obtained based on the difference and the weight information using the following formula:
[0075] s=w1d1+w2d2+……+w i d i ;in,
[0076] s is the similarity value, w i is the weight information of the i-th ion peak in the standard, d i is the difference of the i-th ion peak group to be calculated.
[0077] In this embodiment, the weight information of the i-th ion peak in the standard is obtained using the following formula:
[0078] in,
[0079] w i is the weight corresponding to the i-th ion peak in the standard ion peak data set; n is the sequence number of the ion peak; A n is the relative abundance of the nth ion peak; m is the total number of ion peaks, and the m value is ≥2.
[0080] In this embodiment, the difference between each group of ion peak groups to be calculated is obtained using the following formula:
[0081] d i =1-|A si -A ui | a ;in,
[0082] A si is the relative abundance corresponding to the i-th ion peak in the standard; A ui is the relative abundance of the ion peak in the sample to be identified that corresponds to the i-th ion peak in the standard; a is the penalty term for the relative abundance difference, which is an artificially specified empirical parameter that controls the penalty for the difference; d i is the difference between the i-th group of ion peaks to be calculated.
[0083] In this embodiment, the collision energy can be selected to use 10eV, 20eV, 40eV voltage to collide the compound. It can be understood that if the standard is a compound that will be completely fragmented at 10eV, then 2eV, 5eV, 8eV voltages are applied to obtain more fragmentation information and responses. If the standard is still difficult to fragment at 40eV, then 60eV, 70eV, 80eV voltages are applied to obtain more fragmentation information and responses.
[0084] It is understandable that the collision energy can be selected as required. For example, one or more collision energies can be selected between 1 eV and 80 eV.
[0085] In this embodiment, the number of ion peak groups is 10, and the number of relative abundance groups corresponds to the number of ion peak groups, which is also 10.
[0086] In this embodiment, the selection conditions of the ion peak group are as follows:
[0087] The top 10 ion peaks in abundance were collected.
[0088] In this embodiment, the ion peak group and the relative abundance group of a standard substance at each collision energy constitute a set of standard substance ion peak data groups.
[0089] For example, the 10 ion peaks of standard A at a collision energy of 10 eV and the relative abundance corresponding to each ion peak constitute a set of standard ion peak data groups (that is, the set of standard ion peak data groups represents the various ion peaks of standard A at a collision energy of 10 eV and the relative abundance corresponding to each ion peak).
[0090] In this embodiment, the sample to be identified can select any one of the above collision energies to perform a collision test, thereby obtaining an ion peak data set of the sample to be identified.
[0091] In this embodiment, the number of ion peaks of the sample to be identified is also 10, and the top 10 ion peaks in abundance are also selected for collection.
[0092] In this embodiment, each set of standard ion peak data sets with the same collision energy as that of the sample to be identified is obtained.
[0093] For example, assuming that in one embodiment there are standard A and standard B, and the collision energy is 10eV and 20eV, then at this time, the standard fragment database includes 4 groups of standard ion peak data groups, that is, the ion peak and relative abundance data of standard A at 10eV constitute the first group of standard ion peak data groups, the ion peak and relative abundance data of standard A at 20eV constitute the second group of standard ion peak data groups, the ion peak and relative abundance data of standard B at 10eV constitute the third group of standard ion peak data groups, and the ion peak and relative abundance data of standard B at 20eV constitute the fourth group of standard ion peak data groups.
[0094] Assuming that in this embodiment, the collision energy of the sample to be identified is 10 eV, the first set of standard ion peak data sets and the third set of standard ion peak data sets belong to the standard ion peak data sets with the same collision energy as that of the sample to be identified.
[0095] In this embodiment, each ion peak in the ion peak data set of the sample to be identified is aligned with each ion peak in the standard ion peak data set, so that an ion peak of a sample to be identified forms a corresponding relationship with an ion peak in a standard ion peak data set. The two ion peaks with a corresponding relationship constitute the ion peak group to be calculated as follows:
[0096] Assume that there are 10 ion peaks in the first set of standard ion peak data set, namely H1, H2, H3, H4, H5, H6, H7, H8, H9, and H10.
[0097] There are 10 ion peaks in the ion peak data group of the sample to be identified, namely G1, G2, G3, G4, G5, G6, G7, G8, G9, and G10.
[0098] Compare G1 with H1, H2, H3, H4, H5, H6, H7, H8, H9, and H10 respectively to determine whether the mass-to-charge ratio of an ion peak among H1, H2, H3, H4, H5, H6, H7, H8, H9, and H10 is within the tolerance range (assuming that H1 is within the tolerance range), then H1 and G1 form a corresponding relationship.
[0099] In this embodiment, the ratio of the abundance of different ion peaks in the standard mass spectrum data is calculated, and the ratio is used as a weight to assign a value to the corresponding element. During the calculation, the relative abundance difference d between each element in the standard mass spectrum data and the corresponding element of the sample to be identified is obtained, and (1-|d| a ) as the difference, multiply it by the weight corresponding to the element to get the similarity score of a single element. Sum up the scores of all elements to get the total similarity.
[0100] Specifically, the weight information of the i-th ion peak in the standard is obtained using the following formula:
[0101] in,
[0102] w i is the weight corresponding to the i-th ion peak in the standard ion peak data set; n is the sequence number of the ion peak; A n is the relative abundance of the nth ion peak (see Figure 2 ,For example, Figure 2 NSAR is the name of the standard, and the relative abundance is the relative abundance of the ion peaks. For example, the relative abundance of the first ion peak of NSAR is 100, and the relative abundance of the second ion peak is 38.84565); m is the total number of ion peaks, and the m value is 10 in this embodiment.
[0103] In this embodiment, W s =(w1,w2,…,w 10 )
[0104] W s is a set of 10 ion peak weights of the standard. s The sum of all weights is 1.
[0105] In this embodiment, the difference of each group of ion peak groups to be calculated is obtained using the following formula:
[0106] d i =1-|A si -A ui | a ;in,
[0107] A si is the relative abundance corresponding to the i-th ion peak in the standard; Aui is the relative abundance of the ion peak in the sample to be identified that corresponds to the i-th ion peak in the standard; a is the penalty for the relative abundance difference, which is an artificially specified empirical parameter and can be determined as needed to control the penalty for the difference. In this embodiment, a is 0.7; d i is the difference between the i-th group of ion peaks to be calculated.
[0108] In this embodiment, D su =(d1,d2,…,d 10 ).
[0109] D su It is a set of relative abundance differences of 10 ion peaks of the standard. When an ion peak is missing in the sample to be identified, the relative abundance of the ion peak is considered to be 0. Therefore, when the relative abundances of two ion peaks are consistent, d is the maximum value of 1, indicating that there is no difference between the two ion peaks. When the difference between the relative abundances of the two ion peaks is 1, d is the minimum value of 0, indicating that there is a significant difference between the two ion peaks.
[0110] In this embodiment, s=w1d1+w2d2+...+w i d i ;in,
[0111] s is the similarity value, which is between 0 and 1. The closer it is to 1, the more likely the compound is to exist in the sample to be identified, and the closer it is to 0, the less likely the compound is to exist in the sample to be identified. i is the weight information of the i-th ion peak in the standard, d i is the difference of the i-th ion peak group to be calculated.
[0112] According to the above similarity formula, the sample to be identified is compared with the data in the standard fragment library in turn to obtain a series of similarity scores. The highest similarity score is taken and its corresponding standard is used as the recommended compound for identification:
[0113] Recommend=argmax(s1,s2,…s j )
[0114] Among them, s j The similarity score calculated between the sample to be identified and the jth standard in the standard fragment library.
[0115] The present application is further described in detail below by way of examples. It should be understood that the examples do not constitute any limitation to the present application.
[0116] Collect drug impurities, obtain standard products, and prepare them into solutions. Then, use QTOF detector for analysis, and obtain parent ions in full scan mode. Then, select product ion mode, apply voltages of 10eV, 20eV, and 40eV to the parent ion to collide the compound. For compounds that are completely fragmented at 10eV, apply voltages of 2eV, 5eV, and 8eV to obtain better fragmentation response. For compounds that still cannot be fragmented at 40eV, apply voltages of 60eV, 70eV, and 80eV to obtain better fragmentation response.
[0117] After applying a certain voltage to the parent ion, the parent ion is collided into fragments, and the top 10 ion peaks in abundance are collected and recorded together with the corresponding relative abundance to form a standard fragment library. In this library, each piece of data corresponds to the top 10 fragment ions and relative abundances generated by a standard under a certain voltage.
[0118] Analyze the sample to be identified. Apply any one or more voltages from 0eV to 40eV to collide the sample to be identified into fragments, collect the top 10 ion peaks in abundance and the corresponding relative abundance, record and save, and obtain the mass spectrum data of the sample to be identified for comparison with the standard fragment library.
[0119] The data collected on the high-resolution mass spectrometer can have a tolerance of ±0.002. When the mass-to-charge ratio difference between two ion peaks is within ±0.002, the two ion peaks are considered to be the same ion peak. The tolerance of the low-resolution mass spectrometer can be set to ±0.25.
[0120] The mass spectrum data of the sample to be identified is compared with the data in the standard fragment library in turn, and the similarity is calculated using the ion weight difference method.
[0121] Each group of mass spectrometry data is considered as a set, and each ion peak is considered as an element in the set. The mass-to-charge ratio of the ion peak is considered as the same element within the tolerance range. In addition, the proportion of the total response of different ion peaks in the standard mass spectrometry data is calculated, and the proportion is used as a weight to assign to the corresponding element. When calculating the similarity, the difference d between each element in the standard mass spectrometry data and the corresponding element of the sample to be identified is obtained, and (1-|d| a ) as the score, multiplied by the weight of the element response, to get the score of an element. Sum all the element scores as the total similarity,
[0122] The present application also provides a compound matching device based on mass spectrometry data, which includes a standard fragment database acquisition module, a sample ion peak data group acquisition module to be identified, and a similarity calculation module, wherein:
[0123] The standard product fragment database acquisition module is used to acquire a standard product fragment database, wherein the standard product fragment database includes at least one set of standard product ion peak data groups and standard product information corresponding to each set of standard product ion peak data groups;
[0124] The ion peak data group acquisition module is used to acquire the ion peak data group of the sample to be identified;
[0125] The similarity calculation module is used to perform similarity calculation on the ion peak data set of the sample to be identified and each set of standard ion peak data sets, so as to obtain the standard information corresponding to the set of standard ion peak data sets with the highest similarity to the sample to be identified.
[0126] Finally, it should be noted that the above embodiments are only used to illustrate the technical solutions of the present invention, rather than to limit it. Although the present invention has been described in detail with reference to the aforementioned embodiments, those skilled in the art should understand that they can still modify the technical solutions described in the aforementioned embodiments, or replace some or all of the technical features therein by equivalents. However, these modifications or replacements do not cause the essence of the corresponding technical solutions to deviate from the scope of the technical solutions of the embodiments of the present invention.
Claims
1. A compound matching method based on mass spectrometry data, characterized in that: The compound matching method based on mass spectrometry data comprises: Acquire a standard product fragment database, wherein the standard product fragment database includes at least one set of standard product ion peak data groups and standard product information corresponding to each set of standard product ion peak data groups; Acquire an ion peak data set of a sample to be identified; Calculate the similarity between the ion peak data set of the sample to be identified and each set of standard ion peak data set, so as to obtain the standard information corresponding to the set of standard ion peak data sets with the highest similarity to the sample to be identified; The compound matching method based on mass spectrometry data further comprises: generating a database of fragments of the standard product; The generating of the standard fragment database comprises: Access to a variety of standards; Perform the following operations for each standard: Different collision energies are applied to the standard products respectively, so that each standard product is subjected to a collision test at different collision energies; Collecting ion peak groups and relative abundance groups of each standard substance at different collision energies during the test, wherein the ion peak group includes at least two ion peaks, the number of the relative abundance groups is the same as the number of the ion peak groups, one ion peak corresponds to one relative abundance, and the ion peak group and the relative abundance group of a standard substance at each collision energy constitute a set of standard substance ion peak data groups; Set corresponding standard information for each set of standard ion peak data groups; The step of obtaining an ion peak data set of a sample to be identified comprises: Applying collision energy to the sample to be identified, so that the sample to be identified undergoes a collision test; Collecting ion peak groups and relative abundance groups of the sample to be identified during the experiment, wherein the ion peak group includes at least 2 ion peaks, the number of the relative abundance groups is the same as the number of the ion peak groups, and the ion peak groups and the relative abundance groups constitute an ion peak data group of the sample to be identified; The method of calculating the similarity between the ion peak data group of the sample to be identified and each group of standard ion peak data groups, thereby obtaining the standard information corresponding to a group of standard ion peak data groups with the highest similarity to the sample to be identified as the information of the sample to be identified includes: Acquire ion peak data sets of each group of standard samples to which the same collision energy is applied as that of the sample to be identified; The following operations are performed on the sample to be identified and each group of standard ion peak data groups: each ion peak in the ion peak data group of the sample to be identified is aligned with each ion peak in the standard ion peak data group, so that an ion peak of the sample to be identified and an ion peak in the standard ion peak data group form a corresponding relationship, and two ion peaks with a corresponding relationship constitute an ion peak group to be calculated; Based on each ion peak group to be calculated, the similarity between the sample to be identified and each group of standard ion peak data groups is obtained by using the ion weight difference method; The method of obtaining the similarity between the sample to be identified and each group of standard ion peak data groups by using the ion weight difference method based on each group of ion peaks to be calculated includes: Respectively obtain weight information of each ion peak in the standard ion peak data group; Obtain the difference of each group of ion peaks to be calculated respectively; Based on the difference and the weight information, respectively obtain similarity values of the sample to be identified and each group of standard ion peak data groups with the same collision energy as the sample to be identified; The similarity values of the sample to be identified and each group of standard ion peak data sets with the same collision energy as the sample to be identified are obtained based on the difference and the weight information using the following formula: ;in, s is the similarity value, is the weight information of the i-th ion peak in the standard, is the difference of the i-th ion peak group to be calculated; The weight information of the i-th ion peak in the standard is obtained using the following formula: ;in, is the weight corresponding to the i-th ion peak in the standard ion peak data set, A i is the relative abundance corresponding to the i-th ion peak in the standard ion peak data set; n is the sequence number of the ion peak; A n is the relative abundance of the nth ion peak; m is the total number of ion peaks, and the m value is ≥2; The difference between each group of ion peaks to be calculated is obtained by the following formula: ;in, is the relative abundance corresponding to the i-th ion peak in the standard; is the relative abundance of the ion peak in the sample to be identified corresponding to the i-th ion peak in the standard; a is an empirical parameter; is the difference between the i-th group of ion peaks to be calculated.
2. A compound matching device based on mass spectrometry data, characterized in that: The compound matching device based on mass spectrum data comprises: A standard product fragment database acquisition module, wherein the standard product fragment database acquisition module is used to acquire a standard product fragment database, wherein the standard product fragment database includes at least one set of standard product ion peak data groups and standard product information corresponding to each set of standard product ion peak data groups; An ion peak data group acquisition module for samples to be identified, wherein the ion peak data group acquisition module is used to acquire the ion peak data group of the samples to be identified; A similarity calculation module, wherein the similarity calculation module is used to perform similarity calculation on the ion peak data group of the sample to be identified and each group of standard ion peak data groups, so as to obtain standard information corresponding to a group of standard ion peak data groups with the highest similarity to the sample to be identified; The compound matching method based on mass spectrometry data further comprises: generating a database of fragments of the standard product; The generating of the standard fragment database comprises: Access to a variety of standards; Perform the following operations for each standard: Different collision energies are applied to the standard products respectively, so that each standard product is subjected to a collision test at different collision energies; Collecting ion peak groups and relative abundance groups of each standard substance at different collision energies during the test, wherein the ion peak group includes at least two ion peaks, the number of the relative abundance groups is the same as the number of the ion peak groups, one ion peak corresponds to one relative abundance, and the ion peak group and the relative abundance group of a standard substance at each collision energy constitute a set of standard substance ion peak data groups; Set corresponding standard information for each set of standard ion peak data groups; The step of obtaining an ion peak data set of a sample to be identified comprises: Applying collision energy to the sample to be identified, so that the sample to be identified undergoes a collision test; Collecting ion peak groups and relative abundance groups of the sample to be identified during the experiment, wherein the ion peak group includes at least 2 ion peaks, the number of the relative abundance groups is the same as the number of the ion peak groups, and the ion peak groups and the relative abundance groups constitute an ion peak data group of the sample to be identified; The method of calculating the similarity between the ion peak data group of the sample to be identified and each group of standard ion peak data groups, thereby obtaining the standard information corresponding to a group of standard ion peak data groups with the highest similarity to the sample to be identified as the information of the sample to be identified includes: Acquire ion peak data sets of each group of standard samples to which the same collision energy is applied as that of the sample to be identified; The following operations are performed on the sample to be identified and each group of standard ion peak data groups: each ion peak in the ion peak data group of the sample to be identified is aligned with each ion peak in the standard ion peak data group, so that an ion peak of the sample to be identified and an ion peak in the standard ion peak data group form a corresponding relationship, and two ion peaks with a corresponding relationship constitute an ion peak group to be calculated; Based on each ion peak group to be calculated, the similarity between the sample to be identified and each group of standard ion peak data groups is obtained by using the ion weight difference method; The method of obtaining the similarity between the sample to be identified and each group of standard ion peak data groups by using the ion weight difference method based on each group of ion peaks to be calculated includes: Respectively obtain weight information of each ion peak in the standard ion peak data group; Obtain the difference of each group of ion peaks to be calculated respectively; Based on the difference and the weight information, respectively obtain similarity values of the sample to be identified and each group of standard ion peak data groups with the same collision energy as the sample to be identified; The similarity values of the sample to be identified and each group of standard ion peak data sets with the same collision energy as the sample to be identified are obtained based on the difference and the weight information using the following formula: ;in, s is the similarity value, is the weight information of the i-th ion peak in the standard, is the difference of the i-th ion peak group to be calculated; The weight information of the i-th ion peak in the standard is obtained using the following formula: ;in, is the weight corresponding to the i-th ion peak in the standard ion peak data set, A i is the relative abundance corresponding to the i-th ion peak in the standard ion peak data set; n is the sequence number of the ion peak; A n is the relative abundance of the nth ion peak; m is the total number of ion peaks, and the m value is ≥2; The difference between each group of ion peaks to be calculated is obtained by the following formula: ;in, is the relative abundance corresponding to the i-th ion peak in the standard; is the relative abundance of the ion peak in the sample to be identified corresponding to the i-th ion peak in the standard; a is an empirical parameter; is the difference between the i-th group of ion peaks to be calculated.