CN117591689A - Full two-dimensional mass spectrum library retrieval method and system - Google Patents
Full two-dimensional mass spectrum library retrieval method and system Download PDFInfo
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- CN117591689A CN117591689A CN202311608283.3A CN202311608283A CN117591689A CN 117591689 A CN117591689 A CN 117591689A CN 202311608283 A CN202311608283 A CN 202311608283A CN 117591689 A CN117591689 A CN 117591689A
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- 238000001819 mass spectrum Methods 0.000 title claims abstract description 52
- 238000000034 method Methods 0.000 title claims abstract description 31
- 150000002500 ions Chemical group 0.000 claims abstract description 41
- 150000001875 compounds Chemical class 0.000 claims abstract description 31
- 239000000126 substance Substances 0.000 claims abstract description 28
- 238000004949 mass spectrometry Methods 0.000 claims description 8
- 238000012986 modification Methods 0.000 description 3
- 230000004048 modification Effects 0.000 description 3
- 238000007792 addition Methods 0.000 description 2
- 238000010586 diagram Methods 0.000 description 2
- 239000012634 fragment Substances 0.000 description 2
- 230000004069 differentiation Effects 0.000 description 1
- -1 ion ions Chemical class 0.000 description 1
- 230000014759 maintenance of location Effects 0.000 description 1
- 230000000704 physical effect Effects 0.000 description 1
- 238000012163 sequencing technique Methods 0.000 description 1
- 238000001228 spectrum Methods 0.000 description 1
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- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F16/00—Information retrieval; Database structures therefor; File system structures therefor
- G06F16/50—Information retrieval; Database structures therefor; File system structures therefor of still image data
- G06F16/53—Querying
- G06F16/535—Filtering based on additional data, e.g. user or group profiles
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- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F16/00—Information retrieval; Database structures therefor; File system structures therefor
- G06F16/50—Information retrieval; Database structures therefor; File system structures therefor of still image data
- G06F16/58—Retrieval characterised by using metadata, e.g. metadata not derived from the content or metadata generated manually
- G06F16/5866—Retrieval characterised by using metadata, e.g. metadata not derived from the content or metadata generated manually using information manually generated, e.g. tags, keywords, comments, manually generated location and time information
Abstract
The invention relates to a full two-dimensional mass spectrum library retrieval method, which comprises the following steps: step S10: acquiring information of a substance to be detected; the information comprises time one, time two, ion fragments and abundance; step S20: obtaining a preliminary matching result; according to the first time and the second time, the preliminary matching result can be obtained by matching with the compound in the full two-dimensional mass spectrum library; step S30: obtaining an accurate matching result; according to the ion fragment and abundance information, the accurate matching result is obtained through comparison with the ion fragment and abundance information of the compound in the preliminary matching result; the full-two-dimensional mass spectrum library retrieval system for executing the full-two-dimensional mass spectrum library retrieval method has the advantages that the retrieval result is more accurate through two-dimensional outflow time and hierarchical retrieval of the ion spectrograms.
Description
Technical Field
The invention relates to the field of mass spectrum library retrieval, in particular to a full two-dimensional mass spectrum library retrieval method.
Background
After the user has determined the method of operating the full two-dimensional mass spectrometer, different compounds will flow out in a certain fixed time due to their physical properties. Since there are two analytical columns of different polarity in the whole two dimensions, there are two outflow times for each compound. This allows the differentiation of different compounds by the outflow time in two dimensions. If there are some species very close in both outflow times, then the ion spectrum discrimination by mass spectrometry is again performed. Compared with the current commonly used one-dimensional library retrieval (such as NIST library), the retrieval method has one more dimension judgment, and is easier to distinguish compounds with small original retention time deviation. However, in the prior art, no corresponding retrieval method based on a full two-dimensional mass spectrum library exists.
In view of the foregoing, there is a need for a full two-dimensional mass spectrum library retrieval method that can make the retrieval result more accurate by two-dimensional outflow time and hierarchical retrieval of ion spectrograms.
Disclosure of Invention
The invention aims to provide a full two-dimensional mass spectrum library retrieval method capable of enabling retrieval results to be more accurate through two-dimensional outflow time and hierarchical retrieval of an ion spectrogram.
In order to achieve the above purpose, the technical scheme adopted by the invention is as follows:
a full two-dimensional mass spectrum library retrieval method comprises the following steps: step S10: acquiring information of a substance to be detected; the information comprises time one, time two, ion fragments and abundance; step S20: obtaining a preliminary matching result; according to the first time and the second time, the preliminary matching result can be obtained by matching with the compound in the full two-dimensional mass spectrum library; step S30: obtaining an accurate matching result; according to the ion fragment and abundance information, the accurate matching result is obtained through comparison with the ion fragment and abundance information of the compound in the preliminary matching result;
as a preferred embodiment, the time one, time two, ion fragments and abundance are obtained by an all two-dimensional mass spectrometer.
As a preferable technical scheme, the preliminary matching structure is a set { L1}; the exact match result is set { L2}, where set { L2} may be an empty set, a single element set, a multi-element set.
As a preferable technical scheme, when the set { L2} is an empty set, the fact that no substance to be detected is recorded in the full two-dimensional mass spectrum library is indicated.
As a preferable technical scheme, when the set { L2} is a single element set, the substance to be tested is a compound in the set { L2 }.
As a preferred technical solution, when the set { L2} is a multi-element set, the following steps are performed: step S300: and obtaining a final matching result according to the accurate matching result and through Euler distance calculation, wherein the final matching result is the substance to be detected.
As a preferred technical scheme, the full two-dimensional mass spectrum library comprises outflow time of two dimensions of each compound, mass spectrum information corresponding to the compound and chemical structural formula information.
As a preferred technical solution, when obtaining an exact matching result, the following steps are performed: step S32: judging whether the ion fragments and the abundance information are matched or not through mass spectrum conditions.
As a preferred embodiment, the mass spectrometry conditions include: the maximum ion fragment mass number generation condition or the ion-ion ratio generation condition is adopted.
The invention further aims to provide a full two-dimensional mass spectrum library retrieval system capable of enabling retrieval results to be more accurate through two-dimensional outflow time and hierarchical retrieval of an ion spectrogram.
In order to achieve the above purpose, the technical scheme adopted by the invention is as follows:
the full two-dimensional mass spectrum library retrieval system for executing the full two-dimensional mass spectrum library retrieval method comprises an acquisition module, a matching module and an output module; the acquisition module is used for acquiring information such as time I, time II, ion fragments, abundance and the like of the substance to be detected; the matching module is used for executing the steps S20, S30 and S300; the output module is used for outputting an accurate matching result or a final matching result.
The invention has the advantages that:
according to the full-two-dimensional mass spectrum library retrieval method, the initial matching result can be obtained through two outflow times of the compound, and because a large amount of substances are likely to be very close to each other on the two outflow times, the full-two-dimensional mass spectrum library retrieval method is based on the initial matching result, accurate matching is carried out through mass spectrum information such as ion fragments and abundance, and the like, the accurate matching result can be obtained, when the accurate matching result is not unique, the best matching compound result is obtained through Euler distance calculation, and through hierarchical retrieval, the workload of a retrieval system is greatly reduced, the retrieval precision is improved, the characteristics of a full-two-dimensional mass spectrum instrument are fully utilized, and the accuracy of the retrieval result is realized.
Drawings
FIG. 1 is a schematic flow chart of a full two-dimensional mass spectrum library retrieval method of the invention.
FIG. 2 is a schematic diagram of a full two-dimensional mass spectrometry library retrieval system according to the present invention.
Detailed Description
The invention is further described below in conjunction with the detailed description. It is to be understood that these examples are illustrative of the present invention and are not intended to limit the scope of the present invention. Further, it is understood that various changes and modifications of the present invention may be made by those skilled in the art after reading the description of the present invention, and such equivalents are intended to fall within the scope of the claims appended hereto.
Reference numerals and components referred to in the drawings are as follows:
1. acquisition module 2, matching module 3, output module
Example 1
Referring to fig. 1, fig. 1 is a flow chart of a full two-dimensional mass spectrum library searching method according to the present invention. The full two-dimensional mass spectrum library searching method at least comprises the following steps S10-S30:
step S10: acquiring information of a substance to be detected; the information comprises time one, time two, ion fragments and abundance;
it should be understood that the time one, time two, ion fragments and abundance can be acquired by an all-two-dimensional mass spectrometer, which is the prior art, that is, a substance to be measured is sent into the mass spectrometer, and the two-dimensional outflow time of the substance to be measured is obtained: time one and time two, and their ion fragments and abundance.
Step S20: obtaining a preliminary matching result; according to the first time and the second time, the preliminary matching result can be obtained by matching with the compound in the full two-dimensional mass spectrum library;
the two-dimensional outflow time of the existing compound is recorded in the full-two-dimensional mass spectrum library, the ion fragments and abundance of the compound, namely mass spectrum information, the chemical structural formula of the compound and other information are added into the library, so that when the two-dimensional outflow time I and the two-dimensional outflow time II exist, a plurality of data which are close to the information can be found in the full-two-dimensional mass spectrum library, and each group of data corresponds to the recorded compound; thus, a preliminary matching result can be obtained after preliminary matching of the first time and the second time, and the result is recorded as a set { L1};
step S30: obtaining an accurate matching result; according to the ion fragment and abundance information, the accurate matching result is obtained through comparison with the ion fragment and abundance information of the compound in the preliminary matching result; when an accurate matching result is obtained, the following steps are executed:
step S32: judging whether the ion fragments and the abundance information are matched or not according to mass spectrum conditions;
the mass spectrometry conditions in this example include: taking the maximum ion fragment mass number generation condition or the ion-ion ratio generation condition;
taking the maximum ion fragment mass number generation condition: and obtaining the mass number of the first five ion fragments with the highest content through sequencing if M= { m|m=Max >5 }. According to the fragment generation conditions:
"(abund (m 1) >50% + abund (m 2) >20% + abund (m 3) >20% + abund (m 4) >20% + abund (m 5) > 20%) >0" represents a condition of a selected ion content. The condition can be used for judging whether the substance to be tested meets the requirement.
Taking the proportion generation condition between ions: if m= { m|m=max >3} the first 3 highest ion ions are obtained. According to the fragment generation conditions:
"abund (m 2)/abund (m 1) > ratio1& & abund (m 3)/abund (m 1) > ratio2" means that 3 ions with the highest content are selected, and the above conditions are obtained according to the proportional relationship between the ions. The substance can be judged whether it meets the requirement or not by this condition.
It should be understood that: the method comprises the steps that mass spectrum information corresponding to each compound is recorded in a full two-dimensional mass spectrum library, ion fragments and abundance of the compounds in a primary matching result { L1} are compared with ion fragments and abundance of a substance to be detected, and a set { L2} with the same or similar mass spectrum information is obtained, wherein the set { L2} is an accurate matching result and can be an empty set, a single element set or a multi-element set; when { L2} is the empty set, it means that the substance to be measured is not recorded in the whole two-dimensional mass spectrum library, when { L2} is the single element set, it means that the substance to be measured is the compound, and when { L2} is the multi-element set, step S300 is executed;
step S300: obtaining a final matching result according to the accurate matching result and through Euler distance calculation, wherein the final matching result is the substance to be detected;
the compound closest to the substance to be detected can be obtained in { L2} according to the Euler distance calculation, the compound is the substance to be detected, and it is understood that the Euler distance calculation is the prior art;
referring to fig. 2, fig. 2 is a schematic diagram of a full two-dimensional mass spectrum library retrieval system according to the present invention. A full two-dimensional mass spectrometry library retrieval module for performing the full two-dimensional mass spectrometry library retrieval method: the device comprises an acquisition module 1, a matching module 2 and an output module 3; the acquisition module 1 is used for acquiring information such as time I, time II, ion fragments, abundance and the like of a substance to be detected; the matching module 2 is used for executing the steps S20, S30 and S300; the output module 3 is configured to output an exact match result or a final match result.
It should be noted that: according to the full-two-dimensional mass spectrum library retrieval method, the initial matching result can be obtained through two outflow times of the compound, and because a large amount of substances are likely to be very close to each other on the two outflow times, the full-two-dimensional mass spectrum library retrieval method is based on the initial matching result, accurate matching is carried out through mass spectrum information such as ion fragments and abundance, and the like, the accurate matching result can be obtained, when the accurate matching result is not unique, the best matching compound result is obtained through Euler distance calculation, and through hierarchical retrieval, the workload of a retrieval system is greatly reduced, the retrieval precision is improved, the characteristics of a full-two-dimensional mass spectrum instrument are fully utilized, and the accuracy of the retrieval result is realized.
The foregoing is merely a preferred embodiment of the present invention and it should be noted that modifications and additions to the present invention may be made by those skilled in the art without departing from the principles of the present invention and such modifications and additions are to be considered as well as within the scope of the present invention.
Claims (10)
1. The full two-dimensional mass spectrum library searching method is characterized by comprising the following steps of:
step S10: acquiring information of a substance to be detected; the information comprises time one, time two, ion fragments and abundance;
step S20: obtaining a preliminary matching result; according to the first time and the second time, the preliminary matching result can be obtained by matching with the compound in the full two-dimensional mass spectrum library;
step S30: obtaining an accurate matching result; and obtaining the accurate matching result through comparing the ion fragment and the abundance information of the compound in the preliminary matching result according to the ion fragment and the abundance information.
2. The method of claim 1, wherein the time one, time two, ion fragments and abundance are obtained by a full two-dimensional mass spectrometer.
3. The full two-dimensional mass spectrometry library retrieval method according to claim 1, wherein the preliminary matching structure is a set { L1}; the exact match result is set { L2}, where set { L2} may be an empty set, a single element set, a multi-element set.
4. A method of searching a full two-dimensional mass spectrum library according to claim 3, wherein when the set { L2} is an empty set, it indicates that no substance to be detected is entered in the full two-dimensional mass spectrum library.
5. The method of claim 3, wherein the set { L2} is a single element set, indicating that the substance to be measured is a compound in the set { L2 }.
6. A method of searching a full two-dimensional mass spectrum library according to claim 3, wherein when the set { L2} is a multi-element set, the following steps are performed:
step S300: and obtaining a final matching result according to the accurate matching result and through Euler distance calculation, wherein the final matching result is the substance to be detected.
7. The method according to claim 1, wherein the full two-dimensional mass spectrum library comprises outflow time of two dimensions of each compound, mass spectrum information corresponding to the compound, and chemical structural formula information.
8. The method for searching the full two-dimensional mass spectrum library according to claim 1, wherein when an accurate matching result is obtained, the following steps are performed:
step S32: judging whether the ion fragments and the abundance information are matched or not through mass spectrum conditions.
9. The method of claim 8, wherein the mass spectrometry conditions comprise:
the maximum ion fragment mass number generation condition or the ion-ion ratio generation condition is adopted.
10. The full two-dimensional mass spectrum library retrieval system for executing the full two-dimensional mass spectrum library retrieval method is characterized by comprising an acquisition module, a matching module and an output module; the acquisition module is used for acquiring information such as time I, time II, ion fragments, abundance and the like of the substance to be detected; the matching module is used for executing the steps S20, S30 and S300; the output module is used for outputting an accurate matching result or a final matching result.
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