CN111721829B - Detection method based on portable mass spectrometer - Google Patents
Detection method based on portable mass spectrometer Download PDFInfo
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Abstract
The application discloses a detection method based on a portable mass spectrometer, which comprises the following steps: the method comprises the steps of obtaining mass spectrogram data of an object to be detected, analyzing the mass spectrogram data according to preset spectrogram analysis parameters to determine mass spectrogram peak information meeting requirements of the spectrogram analysis parameters in the mass spectrogram data, comparing the mass spectrogram data and the mass spectrogram peak information with an existing target object database by adopting a database comparison algorithm to generate a primary detection result, and further optimizing the primary detection result by adopting a target optimization algorithm to obtain a target detection result. Therefore, the mass spectrum is effectively analyzed, the detection capability of the mass spectrometer on complex samples and complex matrixes is effectively improved, and the instrument can be rapidly and accurately detected on site.
Description
Technical Field
The application relates to the technical field of on-site rapid analysis, in particular to a detection method based on a portable mass spectrometer.
Background
Qualitative and quantitative detection of mass spectrometry on substances is a conventional method for accurate detection of laboratory substances. By primary Mass Spectrometry (MS), secondary mass spectrometry (MS/MS) or multistage Mass Spectrometry (MS)n) The mass spectrometer can obtain the precursor ion information and the fragment ion information of the object to be detected, and compares the precursor ion information and the fragment ion information with a standard database so as to determine the substance type and the substance content of the object to be detected. The mass spectrometer can also obtain the molecular structure information of the object to be detected through the precursor ion information and the fragment ion information, and analyze the structure of the object to be detected. In order to bring the accurate detection technology of mass spectrometry to the field and meet the requirement of field detection, portable mass spectrometers are developed.
In the field detection process, the sample is often a mixed sample, the matrix of the sample is complex, and interfering impurities are introduced into the environment, so that a detection instrument is required to perform rapid qualitative and quantitative detection on a target sample in the complex sample. In a laboratory, in order to cope with the influence of a complex sample and a matrix on mass spectrum detection, on one hand, the traditional mass spectrum is combined with chromatographic separation, and the complex matrix is removed as much as possible through complex sample pretreatment, so that the complexity of sample components entering the mass spectrum is reduced; on the other hand, the traditional mass spectrometry can be applied to various data acquisition methods to accelerate the extraction of the key information of the complex sample.
However, the degree of pretreatment of an existing portable mass spectrometer on a field sample is limited, and only a data acquisition mode of a primary mass spectrum and a secondary mass spectrum is used conventionally, so that the technical problems that the complexity of sample components, the complexity of matrix, multiple impurities and the like have great influence on the field mass spectrum detection are caused.
Disclosure of Invention
The present application is directed to solving, at least to some extent, one of the technical problems in the related art.
The application provides a detection method of a portable mass spectrometer, which improves the detection speed and the detection sensitivity of the portable mass spectrometer, realizes effective analysis of a mass spectrogram, can reduce the influence of problems of sample composition complexity, matrix complexity, multiple impurities and the like on field mass spectrometry detection, and provides a quick and accurate detection method for application of field quick analysis and the like.
The embodiment of the first aspect of the application provides a detection method of a portable mass spectrometer, which comprises the following steps:
acquiring mass spectrogram data of an object to be detected;
analyzing the mass spectrogram data according to preset spectrogram analysis parameters to determine mass spectrogram peak information which meets the requirements of the spectrogram analysis parameters in the mass spectrogram data; comparing the mass spectrogram data and the mass spectral peak information with an existing target object database by adopting a database comparison algorithm to generate a primary detection result; the target object database stores information corresponding to the target object; and
and optimizing the preliminary detection result by adopting a target optimization algorithm to obtain a target detection result.
As a first possible implementation manner of the embodiment of the present application, after the optimizing the preliminary detection result by using the target optimization algorithm to obtain the target detection result, the method further includes:
and displaying the component detection result of the object to be detected in a classified manner according to the target detection result.
As a second possible implementation manner of the embodiment of the present application, the optimizing the preliminary detection result by using a target optimization algorithm to obtain a target detection result includes:
detecting the object to be detected for multiple times to obtain multiple primary detection results;
calculating the average confidence level of the target object to be detected in each preliminary detection result;
and if the average confidence level of the target object to be detected in the preliminary detection result is greater than a confidence level threshold value, taking the preliminary detection result as the target detection result.
As a third possible implementation manner of the embodiment of the present application, the acquiring mass spectrogram data of the object to be detected includes:
and determining at least one data acquisition mode from a data dependent acquisition mode, a data independent acquisition mode or a data semi-dependent acquisition mode according to a preset selection mode to acquire data of the object to be detected so as to obtain mass spectrogram data of the object to be detected.
As a fourth possible implementation manner of the embodiment of the application, the data-dependent acquisition manner refers to an acquisition manner in which a mass spectrometer performs primary mass spectrometry, secondary mass spectrometry, and/or multi-stage mass spectrometry data on ions having a specific mass-to-charge ratio, where the mass-to-charge ratio is determined according to pre-scanning primary mass spectrometry information or database information of the object to be detected;
the data independent acquisition mode refers to a mode of acquiring primary mass spectrum, secondary mass spectrum and/or multi-stage mass spectrum data of ions in a preset mass-to-charge ratio range by the mass spectrometer, wherein the mass-to-charge ratio range is not determined according to the information of the object to be detected;
the data semi-dependent acquisition mode refers to an acquisition mode of a mass spectrometer for performing primary mass spectrum, secondary mass spectrum and/or multi-stage mass spectrum data on ions in a specific mass-to-charge ratio range, wherein the mass-to-charge ratio range is determined according to pre-scanning primary mass spectrum information or database information of an object to be detected.
As a fifth possible implementation manner of the embodiment of the present application, the spectrogram analysis parameter includes: at least one of peak position, peak height, peak width, peak area, relative intensity of peak, noise intensity, or signal-to-noise ratio of peak.
As a sixth possible implementation manner of the embodiment of the present application, the database comparison algorithm includes: at least one of a position comparison algorithm, a peak height comparison algorithm, a peak width comparison algorithm, a peak area comparison algorithm, a peak relative intensity comparison algorithm, a noise intensity comparison algorithm, a peak signal-to-noise ratio comparison algorithm, and a spectrogram similarity comparison algorithm.
According to the detection method of the portable mass spectrometer, after mass spectrogram data of an object to be detected is obtained, the mass spectrogram data are analyzed according to preset spectrogram analysis parameters to determine mass spectral peak information meeting requirements of the spectrogram analysis parameters in the mass spectrogram data, a database comparison algorithm is adopted to compare the mass spectrogram data and the mass spectral peak information with an existing target object database to generate a primary detection result, and further, a target optimization algorithm is adopted to optimize the primary detection result to obtain a target detection result. Therefore, the detection capability of the mass spectrometer on complex samples and complex matrixes is effectively improved, and the instrument can be ensured to realize rapid and accurate detection on site.
The embodiment of the second aspect of the present application provides a portable mass spectrometer-based detection device, including:
the acquisition module is used for acquiring mass spectrogram data of the object to be detected;
the analysis module is used for analyzing the mass spectrogram data according to preset spectrogram analysis parameters so as to determine mass spectral peak information which is in line with the requirements of the spectrogram analysis parameters in the mass spectrogram data;
the comparison module is used for comparing the mass spectrogram data and the mass spectral peak information with an existing target object database by adopting a database comparison algorithm so as to generate a preliminary detection result; the target object database stores information corresponding to the target object; and
and the optimization module is used for optimizing the preliminary detection result by adopting a target optimization algorithm so as to obtain a target detection result.
The detection device of the portable mass spectrometer obtains mass spectrogram data of an object to be detected, analyzes the mass spectrogram data according to preset spectrogram analysis parameters to determine mass spectral peak information meeting requirements of the spectrogram analysis parameters in the mass spectrogram data, compares the mass spectrogram data and the mass spectral peak information with an existing target object database by adopting a database comparison algorithm to generate a preliminary detection result, and further optimizes the preliminary detection result by adopting a target optimization algorithm to obtain a target detection result. Therefore, the detection capability of the mass spectrometer on complex samples and complex matrixes is effectively improved, and the instrument can be ensured to realize rapid and accurate detection on site.
Additional aspects and advantages of the present application will be set forth in part in the description which follows and, in part, will be obvious from the description, or may be learned by practice of the present application.
Drawings
The foregoing and/or additional aspects and advantages of the present application will become apparent and readily appreciated from the following description of the embodiments, taken in conjunction with the accompanying drawings of which:
fig. 1 is a schematic flow chart of a portable mass spectrometer-based detection method provided in an embodiment of the present application;
fig. 2 is a schematic structural diagram of a portable single-line ion trap mass spectrometer provided in an embodiment of the present application;
fig. 3 is a schematic structural diagram of a portable dual linear ion trap mass spectrometer provided in an embodiment of the present application;
fig. 4 is an exemplary mass spectrum and an exemplary illustration of mass spectrum peak information in the mass spectrum provided in the embodiment of the present application;
FIG. 5 is a flowchart illustrating an example of an automated optimization algorithm and algorithm parameters provided by an embodiment of the present application;
fig. 6 is a schematic structural diagram of a portable mass spectrometer-based detection device provided in an embodiment of the present application.
Detailed Description
Reference will now be made in detail to embodiments of the present application, examples of which are illustrated in the accompanying drawings, wherein like or similar reference numerals refer to the same or similar elements or elements having the same or similar function throughout. The embodiments described below with reference to the drawings are exemplary and intended to be used for explaining the present application and should not be construed as limiting the present application.
The portable mass spectrometer-based detection method and apparatus of the embodiments of the present application are described below with reference to the accompanying drawings.
Fig. 1 is a schematic flow chart of a portable mass spectrometer-based detection method provided in an embodiment of the present application.
As shown in fig. 1, the portable mass spectrometer-based detection method comprises the following steps:
step S101, obtaining mass spectrogram data of the object to be detected.
The mass spectrogram data comprises original data corresponding to the mass spectrogram of the object to be detected, mass spectrometry method parameters, peak information obtained by data acquisition of the mass spectrogram of the object to be detected and other data.
In the embodiment of the application, a portable mass spectrometer can be used for acquiring the mass spectrogram of the object to be detected. The mass spectrum may be a primary mass spectrum, a secondary mass spectrum, or a multi-stage mass spectrum, which is not limited herein.
It should be introduced that the portable mass spectrometer can adopt a Discontinuous Atmospheric Pressure sample inlet Interface (DAPI for short) to sample in a Discontinuous manner. The discontinuous sample feeding mode can reduce the requirement of the mass spectrometer on the pumping speed of the vacuum pumping system, and simultaneously, the vacuum system can operate in a lower power consumption state in most of time, so the method has outstanding advantages on the portable mass spectrometer. The mass analyzer of the portable mass spectrometer is a linear ion trap, can be set into a single trap or double trap structure, and can perform primary mass spectrometry, secondary mass spectrometry or multistage mass spectrometry, thereby realizing qualitative and quantitative detection of a substance to be detected.
The portable mass spectrometer may be a portable single-line ion trap mass spectrometer or a portable double-line ion trap mass spectrometer, which is not limited herein.
As an example, fig. 2 is a schematic structural diagram of a portable single-line ion trap mass spectrometer provided in an embodiment of the present application. As shown in fig. 2, the portable single-line ion trap mass spectrometer 100 may include: the device comprises a first linear ion trap 1, a discontinuous sample injection assembly 3, a first electrode 4, a second electrode 5, an ion detector 7, a vacuum cavity 8 and a vacuum pumping device 9. Wherein, the discontinuous sample injection component 3 can realize discontinuous sample injection.
For another example, fig. 3 is a schematic structural diagram of a portable dual linear ion trap mass spectrometer provided in an embodiment of the present application. As shown in fig. 3, the portable dual linear ion trap mass spectrometer 200 may include: the ion source comprises a first linear ion trap 1, a second linear ion trap 2, a discontinuous sample injection assembly 3, a first electrode 4, a second electrode 5, a third electrode 6, an ion detector 7, a vacuum cavity 8 and a vacuum pumping device 9.
In the embodiment of the application, the portable mass spectrometer can determine at least one data acquisition mode from a data dependent acquisition mode, a data independent acquisition mode or a data semi-dependent acquisition mode according to a preset selection mode to acquire data of the object to be detected so as to obtain mass spectrogram data of the object to be detected.
As a possible implementation manner, the mass spectrometer may perform data acquisition on the object to be detected in a data-dependent manner to obtain mass spectrogram data of the object to be detected. Optionally, the mass spectrometer may acquire primary mass spectrum data, secondary mass spectrum data and/or multi-stage mass spectrum data of the ions with the specific mass-to-charge ratio to obtain mass spectrum data of the object to be detected. Wherein, the mass-to-charge ratio value is determined according to the pre-scanned primary mass spectrum information or database information of the object to be detected.
For example, the mass spectrometer may acquire one or more data of a primary mass spectrum, a secondary mass spectrum or a multi-stage mass spectrum for ions with a specific mass-to-charge ratio to obtain mass spectrum data of the analyte.
As another possible implementation manner, the mass spectrometer may further perform data acquisition on the object to be detected in a data-independent manner to obtain mass spectrum data of the object to be detected. Optionally, the mass spectrometer may acquire primary mass spectrum data, secondary mass spectrum data and/or multi-stage mass spectrum data of ions within a preset mass-to-charge ratio range to obtain mass spectrum data of the object to be detected. Wherein, the mass-to-charge ratio range is not determined according to the information of the object to be detected.
For example, the mass spectrometer may acquire one or more data of a primary mass spectrum, a secondary mass spectrum, or a multi-stage mass spectrum of ions within a preset mass-to-charge ratio range to obtain mass spectrum data of the object.
As another possible implementation manner, the mass spectrometer may further perform data acquisition on the analyte in a data semi-dependent manner to obtain a mass spectrum of the analyte. Optionally, the mass spectrometer may acquire primary mass spectrum, secondary mass spectrum and/or multi-stage mass spectrum data of ions within a specific mass-to-charge ratio range to obtain mass spectrum data of the object to be detected. The mass-to-charge ratio range is determined according to the primary mass spectrum information or the database information of the pre-scanning of the object to be detected.
The following describes the implementation of the above three data acquisition modes on a portable mass spectrometer.
For example, a portable mass spectrometer performs data acquisition on a sample by using a data-dependent acquisition manner to obtain mass spectrum data of the sample for example explanation. The method mainly comprises the following steps: the mass spectrometer collects a primary mass spectrogram of the object to be detected, determines mass peak information of the primary mass spectrogram, screens out peaks meeting mass-to-charge ratio tolerance by comparing the mass peak information with a database, and performs ion selection and secondary spectrogram collection on the screened precursor ion peaks one by one so as to transmit all data to the data processing module.
The above data-dependent acquisition is exemplified as being implemented on the portable single linear ion trap mass spectrometer 100 shown in figure 2. The implementation process mainly comprises the following steps: the discontinuous sample injection assembly 3 performs sample injection once, the first linear ion trap 1 does not select ions, and the ions are directly scanned out in sequence to obtain a primary mass spectrogram of the object to be detected; determining spectrogram peak information according to a primary mass spectrogram of the object to be detected, comparing the spectrogram peak information with a database to screen out spectral peaks meeting mass-to-charge ratio tolerance, and re-determining a plurality of specific mass-to-charge ratio values; the discontinuous sample introduction assembly 3 introduces samples for multiple times, adjusts the first linear ion trap 1 to select and fragment ions with specific mass-to-charge ratio one by one, and acquires a plurality of secondary mass spectrograms of ions with specific mass-to-charge ratio; and passes all data to the data processing module.
The above data-dependent acquisition mode is illustrated as being implemented on a portable dual linear ion trap mass spectrometer 200 as shown in figure 3. The implementation process mainly comprises the following steps: the discontinuous sample injection assembly 3 performs sample injection once, the first linear ion trap 1 and the second linear ion trap 2 do not select ions, and the first linear ion trap 1 or the second linear ion trap 2 directly sweep out the ions in sequence to obtain a primary mass spectrogram of the object to be detected; determining spectrogram peak information, comparing with a database to screen out spectral peaks meeting mass-to-charge ratio tolerance, and re-determining a plurality of specific mass-to-charge ratio values; the discontinuous sample introduction assembly 3 introduces samples for one time, the first linear ion trap 1 traps ions, ions with specific mass-to-charge ratios are selected one by one and transmitted to the second linear ion trap 2, the second linear ion trap 2 cracks and sweeps the introduced ions with specific mass-to-charge ratios, and secondary mass spectrograms of the ions with specific mass-to-charge ratios are acquired; and passes all data to the data processing module.
For example, the portable mass spectrometer performs data acquisition on the object to be detected in a data-independent acquisition manner to obtain mass spectrum data of the object to be detected for example explanation. The method mainly comprises the following steps: the mass spectrometer collects a primary mass spectrogram and a secondary mass spectrogram of the selected ions according to the preset mass-to-charge ratio range and the window number, and transmits all data to the data processing module.
The above data-independent acquisition is exemplified as implemented on a portable single linear ion trap mass spectrometer 100 as shown in figure 2. The implementation process mainly comprises the following steps: according to the number of the preset mass-to-charge ratio ranges, the sampling times of the discontinuous sampling assembly 3 are preset; after each sample introduction, the ion mass-to-charge ratio range selected by the first linear ion trap 1 is sequentially adjusted according to the preset mass-to-charge ratio range; scanning out ions in the trap to obtain a primary mass spectrogram of each ion in a preset mass-to-charge ratio range; following the same procedure, but with the first linear ion trap 1 undergoing fragmentation after ion selection; sweeping out the fragmented ions to obtain secondary mass spectrograms of the ions within each preset mass-to-charge ratio range; and transmitting the obtained primary mass spectrogram and secondary mass spectrogram to a data processing module.
The above data-independent acquisition is exemplified as implemented on a portable dual linear ion trap mass spectrometer 200 as shown in figure 3. The implementation process mainly comprises the following steps: the discontinuous sample injection assembly 3 performs sample injection for one time; the first linear ion trap 1 traps ions and sequentially selects and transmits the ions in a set mass-to-charge ratio range to the second linear ion trap 2 according to a preset mass-to-charge ratio range; the second linear ion trap 2 sweeps out the introduced ions to obtain a primary mass spectrogram of each preset mass-to-charge ratio range ion; following the same procedure, but with the second linear ion trap 2 undergoing fragmentation before sweeping out the ions; sweeping out the fragmented ions to obtain a secondary mass spectrogram of each ion in a preset mass-to-charge ratio range; and transmitting the obtained primary mass spectrogram and secondary mass spectrogram to a data processing module.
For example, the portable mass spectrometer performs data acquisition on the object to be detected in a data-independent acquisition manner to obtain mass spectrum data of the object to be detected for example explanation. The method mainly comprises the following steps: the mass spectrometer collects a primary mass spectrogram of the object to be detected, determines mass peak information of the primary mass spectrogram, determines a collected mass-to-charge ratio range and a window number, collects the primary mass spectrogram of the selected ions and a corresponding secondary mass spectrogram according to the determined collected mass-to-charge ratio range and the window number, and transmits all data to the data processing module.
The implementation of the above data semi-dependent acquisition on the portable single linear ion trap mass spectrometer 100 shown in figure 2 is illustrated. The implementation process mainly comprises the following steps: the discontinuous sample introduction assembly 3 introduces samples for one time, the first linear ion trap 1 does not select ions, and the ions are directly scanned out in sequence to obtain a primary mass spectrogram of a sample; determining mass spectrum peak information of the primary mass spectrum, and partially optimizing the size and the number of preset acquisition mass-to-charge ratio ranges; setting the sampling times of the discontinuous sampling assembly 3 according to the number of the optimized mass-to-charge ratio ranges, and sequentially adjusting the ion mass-to-charge ratio range selected by the first linear ion trap 1 according to the optimized mass-to-charge ratio range to obtain a primary mass spectrogram of ions in each mass-to-charge ratio range; according to the same process, the first linear ion trap 1 is fragmented after selecting ions, and secondary mass spectrograms of the ions in various mass-to-charge ratio ranges are obtained; all the data obtained are passed to the data processing module.
The implementation of the above data semi-dependent acquisition on the portable dual linear ion trap mass spectrometer 300 shown in figure 3 is illustrated. The implementation process mainly comprises the following steps: the discontinuous sample introduction assembly 3 introduces samples for one time, the first linear ion trap 1 and the second linear ion trap 2 do not select ions, and the first linear ion trap 1 or the second linear ion trap 2 directly sweep out the ions in sequence to obtain a primary mass spectrogram of a sample; determining mass spectrum peak information of the primary mass spectrum, and partially optimizing the size and the number of preset mass-to-charge ratio ranges; the first linear ion trap 1 traps ions, ions in each mass-to-charge ratio range are sequentially selected and transmitted to the second linear ion trap 2 according to the optimized mass-to-charge ratio range, and the second linear ion trap 2 sweeps the transmitted ions to obtain a primary mass spectrogram of the ions in each mass-to-charge ratio range; performing fragmentation operation on the second linear ion trap 1 before sweeping out ions according to the same process to obtain a secondary mass spectrogram of the ions in each preset mass-to-charge ratio range; and passes all the data obtained to the data processing module.
It should be noted that, no matter which of the data-dependent, data-independent or data-semi-dependent acquisition modes is adopted by the mass spectrometer for data acquisition of the object to be measured, all the finally obtained data can be transmitted to the data processing module for comparison, but in the acquisition mode related to the data dependence, part of the data can be transmitted to the data processing module for preliminary processing and judgment in the acquisition process.
Step S102, analyzing the mass spectrogram data according to preset spectrogram analysis parameters to determine mass spectral peak information in the mass spectrogram data, wherein the mass spectral peak information meets requirements of the spectrogram analysis parameters.
Wherein the spectrogram analysis parameters may comprise: at least one of peak position, peak height, peak width, peak area, relative intensity of peak, noise intensity, or signal-to-noise ratio of peak.
In the embodiment of the application, after the mass spectrogram data of the object to be detected is obtained, the mass spectrogram data can be analyzed according to the preset spectrogram analysis parameters, so as to determine the mass spectrogram peak information meeting the requirements of the spectrogram analysis parameters in the mass spectrogram peak information table.
As an example, as shown in fig. 4, fig. 4 is a diagram of an example of a mass spectrum and an example of mass spectrum peak information in the mass spectrum provided in the embodiment of the present application. After a mass spectrum is acquired by the mass spectrometer, information such as the peak position, the peak height, the peak width (such as half-peak width), the peak area, the peak relative intensity, the noise intensity around the peak, the signal-to-noise ratio of the peak and the like of the mass spectrum can be extracted and judged, the extracted information is tabulated to be output to be a mass spectrum peak information table, and further mass spectrum peak information meeting the requirements of the spectrogram analysis parameters in the mass spectrum peak information table is determined. The mass spectrum acquired by the mass spectrometer may be a primary mass spectrum, a secondary mass spectrum or a multi-stage mass spectrum, which is not limited herein.
In the embodiment of the application, after the mass spectrogram data of the object to be detected is obtained, the mass spectrogram data can be subjected to data analysis through various optimization algorithms such as peak searching, peak fitting, noise judgment and the like, and mass spectrogram peak information which accords with a spectrogram analysis parameter threshold value in the mass spectrogram data is determined.
For example, after mass spectrogram data of the object to be detected is acquired, an optimized acquisition mode from a data-dependent acquisition mode, a preset data-independent acquisition mode, a centralized data-independent acquisition mode and a dispersed data-independent acquisition mode can be selected according to the number of main peaks, the distribution condition of the main peaks and the mass-to-charge ratio distribution condition of precursor ions in the database, and then an optimized data processing mode is selected according to the acquisition mode to analyze the mass spectrogram data.
And step S103, comparing the mass spectrogram data and the mass spectral peak information with an existing target object database by adopting a database comparison algorithm to generate a preliminary detection result.
The target object database stores information corresponding to the target object.
For example, the target database may store therein various information of the target, such as peak position, peak height, peak width, peak area, relative intensity of the peak, noise intensity, signal-to-noise ratio of the peak, primary mass spectrum, secondary mass spectrum, multi-level mass spectrum, and the like.
Optionally, the database alignment algorithm may comprise: a position comparison algorithm, a peak height comparison algorithm, a peak width comparison algorithm, a peak area comparison algorithm, a peak relative intensity comparison algorithm, a noise intensity comparison algorithm, a peak signal-to-noise ratio comparison algorithm, a spectrogram similarity comparison algorithm, and the like.
In the embodiment of the application, after mass spectrum peak information required by mass spectrum analysis parameters in mass spectrum data is determined, a database comparison algorithm can be adopted to compare the mass spectrum data and the mass spectrum peak information with an existing target object database so as to generate a preliminary test result.
It should be noted that when comparing the mass spectrum data and the mass spectrum peak information with the existing target object database, the mass spectrum data and the mass spectrum peak information may be directly compared with the database information, or the mass spectrum data and the mass spectrum peak information may be indirectly compared with the database information (such as neutral loss comparison, derivative structure comparison, and the like), and the comparison is not limited herein.
As an example, after mass spectrogram data and mass spectral peak information of an object to be detected are acquired, inputting all mass spectrogram data and mass spectral peak information; comparing the precursor ion peak position with the precursor ion peak position in the database, and if the collected precursor ion peak position falls within the tolerance range of the precursor ion peak position in the database, judging that the precursor ion peak position is matched with the target object precursor ion; comparing the position of the acquired fragment peak with the position of any fragment peak of a target object matched with the precursor ions in the database, and if the position of the acquired fragment peak is within the tolerance range of the position of the fragment ion peak in the database, judging that the fragment peak is matched with the fragment ions of the target object; the target matching both the precursor ion and any one of the fragment ions is considered to be detected and output to the preliminary target analysis.
And step S104, optimizing the preliminary detection result by adopting a target optimization algorithm to obtain a target detection result.
Since there may be an analysis result that is not matched with the target object in the preliminary detection result, the preliminary detection result needs to be optimized by using a target optimization algorithm to obtain a final target detection result.
In the embodiment of the application, after the initial detection result of the object to be detected is obtained, the initial detection result can be optimized and screened by setting the score threshold and condition limitation, so as to obtain the final target detection result.
As an example, all mass spectrum data, mass spectrum peak information and preliminary detection results of the object to be detected may be input; comparing the position of the acquired fragment peak with the positions of two continuous fragment peaks of the target object preliminarily determined and detected in the database, and determining that the target object is detected if the position of the acquired fragment peak falls within the tolerance range of the positions of the two continuous fragment peaks in the database; if matching of two continuous fragment peaks is not met, comparing the secondary mass spectrogram with a secondary mass spectrogram of the target object, and determining that the target object is detected if the comparison score passes through threshold limit; and determining the detected target object as a target detection result of the object to be detected.
In the embodiment of the application, after the preliminary detection result of the object to be detected is obtained, the preliminary detection result can be screened according to the preset type threshold and/or the content threshold, and the target detection result is obtained by optimizing the preliminary detection result.
The target detection result may include the type and/or content of the target substance in the analyte.
As a possible implementation manner, the type of the target substance in the preliminary detection result may be compared with a type threshold, so as to screen the preliminary detection result to obtain the target detection result.
As another possible implementation manner, the content of the target substance in the preliminary detection result may be compared with a content threshold value to screen the preliminary detection result to obtain a target detection result.
As another possible implementation manner, the type and the content of the target substance in the preliminary detection result may be compared with a type threshold and a content threshold, respectively, to screen the preliminary detection result to obtain the target detection result.
In order to improve the accuracy of the target detection result, the object to be detected can be detected for multiple times to obtain multiple primary detection results, the average confidence level of the object to be detected in each primary detection result is calculated, and if the average confidence level of the object to be detected in the multiple primary detection results is greater than the threshold of the confidence level, the primary detection result is used as the target detection result.
For example, the test object may be tested 3 times to obtain 3 consecutive preliminary test results, the average confidence level of the target objects is calculated, the target objects are ranked according to the average confidence level of the target objects, and the target objects with the average confidence level greater than 20% are selected as the component test results of the test object.
It should be noted that, when the same object to be tested is tested for multiple times, the test may be performed manually or by system presetting. When the same object to be tested is tested for multiple times, the same data acquisition method or analysis method may be adopted, or different data acquisition methods or analysis methods may be adopted, which is not limited herein.
After the same object to be detected is tested for multiple times to obtain multiple primary detection results, the multiple primary detection results can be comprehensively analyzed, and multiple information (such as detection frequency, content difference and the like of the same object to be detected among different testing times) of the object to be detected can be comprehensively considered by comparing similar results and different results among the primary detection results. Finally, a target detection result combining reliability and repeatability is given.
As a possible situation, the data acquisition of the object to be detected can be performed based on the data-dependent, data-independent or data-semi-dependent acquisition modes through flexible selection of different acquisition modes to obtain the mass spectrogram data of the object to be detected.
As an example, as shown in fig. 5, fig. 5 is an exemplary flowchart of an automated optimization algorithm and algorithm parameters provided in the embodiments of the present application; after the mass spectrogram of the object to be detected is obtained, whether the number of main peaks is smaller than a threshold value can be judged, for example, the threshold value can be 5, if the number of main peaks is smaller than the threshold value, a data-dependent acquisition mode can be adopted, and the acquired data can be processed to obtain a target detection result; if the number of the main peaks is larger than the threshold value, continuously judging whether the main peaks are uniformly distributed in the whole mass-to-charge ratio range, if so, acquiring a mass spectrogram by using a preset data independent acquisition mode, and processing the acquired data to obtain a target detection result; if the main peak is not uniformly distributed in the whole mass-to-charge ratio range, continuously judging whether the mass-to-charge ratios of the precursor ions in the database are uniformly distributed; if the mass-to-charge ratio of the precursor ions is uniformly distributed, acquiring a mass spectrogram by adopting a centralized data independent acquisition mode, and processing the acquired data to obtain a target detection result; and if the mass-to-charge ratio of the precursor ions is not uniformly distributed, acquiring a mass spectrogram by adopting a scattered data independent acquisition mode, and processing the acquired data to obtain a target detection result.
Therefore, the acquisition mode based on data dependence, data independence or data semi-dependence is adopted, the flexible selection of different acquisition modes is adopted, the acquired data is compared with the target object database for multi-stage processing, and the acquired data can optimize the acquisition algorithm and the data processing algorithm through a feedback mechanism, so that the detection capability of the mass spectrometer on complex samples and complex matrixes is more effectively realized, and the instrument is ensured to realize rapid and accurate detection on site.
In the embodiment of the present application, after determining the target detection result of the analyte, the reliability of the target detection result may be determined, so as to classify the detected substances according to types, and present the component detection results of the analyte in a result list in a classified manner.
As a possible implementation manner, after determining the target detection result of the analyte, the classifying and presenting the component detection result of the analyte may include the following processes: the target detection result can be input, and the component detection results of the object to be detected are classified according to the confidence level of the result, wherein the confidence level is greater than 90% and is taken as a first class, the confidence level between 50% and 90% is taken as a second class, and the confidence level less than 50% is taken as a third class, so that the credibility and reliability of the detection result are further prompted.
Therefore, after the target detection result of the object to be detected is obtained, the component detection result of the object to be detected is presented through classification, so that the reliability of the detection result is further improved.
According to the detection method based on the portable mass spectrometer, after mass spectrogram data of an object to be detected are obtained, the mass spectrogram data are analyzed according to preset spectrogram analysis parameters to determine mass spectral peak information meeting requirements of the spectrogram analysis parameters in the mass spectrogram data, a first optimization algorithm is adopted to compare the mass spectrogram data and the mass spectral peak information with an existing target object database to generate a primary detection result, and further, the primary detection result is optimized by a target optimization algorithm to obtain a target detection result. Therefore, the detection capability of the mass spectrometer on complex samples and complex matrixes is effectively improved, and the instrument can be ensured to realize rapid and accurate detection on site.
In order to realize the above embodiments, the present application proposes a detection device based on a portable mass spectrometer.
Fig. 6 is a schematic structural diagram of a portable mass spectrometer-based detection device provided in an embodiment of the present application.
As shown in fig. 6, the portable mass spectrometer based detection device 700 may include: an acquisition module 710, an analysis module 720, a comparison module 730, and an optimization module 740.
The acquiring module 710 is configured to acquire mass spectrogram data of the object to be detected;
the analysis module 720 is configured to analyze the mass spectrogram data according to preset spectrogram analysis parameters to determine mass spectral peak information in the mass spectrogram data, which meets requirements of the spectrogram analysis parameters;
the comparison module 730 is used for comparing the mass spectrum data and the mass spectrum peak information with the existing target object database by adopting a database comparison algorithm to generate a preliminary detection result; the target object database stores information corresponding to a target object; and
and an optimizing module 740, configured to optimize the preliminary detection result by using a target optimization algorithm to obtain a target detection result.
As a possible scenario, the portable mass spectrometer based detection apparatus 700 may further include:
and the presentation module is used for presenting the component detection result of the object to be detected in a classified manner according to the target detection result.
As another possible scenario, the optimization module 740 may further be configured to:
detecting the object to be detected for multiple times to obtain multiple primary detection results;
calculating the average confidence level of the target object to be detected in each preliminary detection result;
and if the average confidence level of the target object to be detected in the plurality of preliminary detection results is greater than the confidence level threshold value, taking the preliminary detection result as the target detection result.
As another possible scenario, the obtaining module 710 may further be configured to:
and determining at least one data acquisition mode from a data dependent acquisition mode, a data independent acquisition mode or a data semi-dependent acquisition mode according to a preset selection mode to acquire data of the object to be detected so as to obtain mass spectrogram data of the object to be detected.
As another possible situation, the data-dependent acquisition mode refers to an acquisition mode in which a mass spectrometer performs primary mass spectrometry, secondary mass spectrometry and/or multi-stage mass spectrometry data on ions with a specific mass-to-charge ratio, wherein the mass-to-charge ratio is determined according to pre-scanning primary mass spectrometry information or database information of an object to be detected;
the data independent acquisition mode refers to a mode that a mass spectrometer acquires primary mass spectrum, secondary mass spectrum and/or multi-stage mass spectrum data of ions in a preset mass-to-charge ratio range, wherein the mass-to-charge ratio range is not determined according to the information of an object to be detected;
the data semi-dependent acquisition mode refers to an acquisition mode of a mass spectrometer for performing primary mass spectrum, secondary mass spectrum and/or multi-stage mass spectrum data on ions in a specific mass-to-charge ratio range, wherein the mass-to-charge ratio range is determined according to pre-scanning primary mass spectrum information or database information of an object to be detected.
As another possible case, the spectrogram analysis parameters include: at least one of peak position, peak height, peak width, peak area, relative intensity of peak, noise intensity, or signal-to-noise ratio of peak.
As another possible scenario, the database alignment algorithm may include: at least one of a position comparison algorithm, a peak height comparison algorithm, a peak width comparison algorithm, a peak area comparison algorithm, a peak relative intensity comparison algorithm, a noise intensity comparison algorithm, a peak signal-to-noise ratio comparison algorithm, and a spectrogram similarity comparison algorithm.
As another possible scenario, the optimization module 740 may further be configured to:
and screening the preliminary detection result according to a preset type threshold and/or a content threshold to obtain a target detection result.
It should be noted that the foregoing explanation of the embodiment of the detection method based on the portable mass spectrometer is also applicable to the detection device based on the portable mass spectrometer of this embodiment, and details are not repeated here.
The detection device based on the portable mass spectrometer analyzes mass spectrogram data according to preset spectrogram analysis parameters after acquiring the mass spectrogram data of an object to be detected to determine mass spectral peak information required by the spectrogram analysis parameters in the mass spectrogram data, compares the mass spectrogram data and the mass spectral peak information with an existing target object database by adopting a database comparison algorithm to generate a preliminary detection result, and further optimizes the preliminary detection result by adopting a target optimization algorithm to obtain a target detection result. Therefore, the detection capability of the mass spectrometer on complex samples and complex matrixes is effectively improved, and the instrument can be ensured to realize rapid and accurate detection on site.
Furthermore, the terms "first", "second" and "first" are used for descriptive purposes only and are not to be construed as indicating or implying relative importance or implicitly indicating the number of technical features indicated. Thus, a feature defined as "first" or "second" may explicitly or implicitly include at least one such feature. In the description of the present application, "plurality" means at least two, e.g., two, three, etc., unless specifically limited otherwise.
In the description herein, reference to the description of the term "one embodiment," "some embodiments," "an example," "a specific example," or "some examples," etc., means that a particular feature, structure, material, or characteristic described in connection with the embodiment or example is included in at least one embodiment or example of the application. In this specification, the schematic representations of the terms used above are not necessarily intended to refer to the same embodiment or example. Furthermore, the particular features, structures, materials, or characteristics described may be combined in any suitable manner in any one or more embodiments or examples. Furthermore, various embodiments or examples and features of different embodiments or examples described in this specification can be combined and combined by one skilled in the art without contradiction.
Although embodiments of the present application have been shown and described above, it is understood that the above embodiments are exemplary and should not be construed as limiting the present application, and that variations, modifications, substitutions and alterations may be made to the above embodiments by those of ordinary skill in the art within the scope of the present application.
Claims (6)
1. A portable mass spectrometer based detection method, characterized in that the method comprises the steps of:
acquiring mass spectrogram data of an object to be detected, wherein the portable mass spectrometer is a single-line-shaped ion trap mass spectrometer or a double-line-shaped ion trap mass spectrometer;
analyzing the mass spectrogram data according to preset spectrogram analysis parameters to determine mass spectrogram peak information which meets the requirements of the spectrogram analysis parameters in the mass spectrogram data;
comparing the mass spectrogram data and the mass spectral peak information with an existing target object database by adopting a database comparison algorithm to generate a primary detection result; the target object database stores information corresponding to the target object; and
optimizing the preliminary detection result by adopting a target optimization algorithm to obtain a target detection result;
wherein, the acquiring of the mass spectrogram data of the object to be detected comprises the following steps:
determining at least one data acquisition mode from a data dependent acquisition mode, a data independent acquisition mode or a data semi-dependent acquisition mode according to a preset selection mode to acquire data of the object to be detected so as to obtain mass spectrogram data of the object to be detected; the data-dependent acquisition mode refers to a mode of acquiring primary mass spectrum, secondary mass spectrum and/or multi-stage mass spectrum data of ions with specific mass-to-charge ratio values by a mass spectrometer, wherein the mass-to-charge ratio values are determined according to pre-scanning primary mass spectrum information or database information of the object to be detected;
the data independent acquisition mode refers to a mode of acquiring primary mass spectrum, secondary mass spectrum and/or multi-stage mass spectrum data of ions in a preset mass-to-charge ratio range by the mass spectrometer, wherein the mass-to-charge ratio range is not determined according to the information of the object to be detected;
the data semi-dependent acquisition mode refers to an acquisition mode of a primary mass spectrum, a secondary mass spectrum and/or multi-stage mass spectrum data of ions in a specific mass-to-charge ratio range by the mass spectrometer, wherein the mass-to-charge ratio range is determined according to pre-scanning primary mass spectrum information or database information of an object to be detected;
wherein, the preset selection mode comprises:
after mass spectrogram data of an object to be detected is acquired, automatically selecting a data dependent acquisition mode, a data independent acquisition mode and a data semi-dependent acquisition mode according to the flow according to the number of main peaks, the distribution condition of the main peaks and the mass-to-charge ratio distribution condition of precursor ions in a database;
wherein, the comparing the mass spectrogram data and the mass spectral peak information with the existing target object database comprises:
inputting the acquired mass spectrum data and mass spectrum peak information;
comparing the precursor ion peak positions with precursor ion peak positions in the database, and determining that the collected precursor ion peak positions fall within the tolerance range of the precursor ion peak positions in the database to be matched with the target precursor ions;
comparing the position of the acquired fragment peak with the position of any fragment peak of a target object matched with precursor ions in a database, and judging that the position of the acquired fragment peak is within the tolerance range of the position of the fragment ion peak in the database is matched with the fragment ions of the target object;
simultaneously, the target object matched with the precursor ion and any fragment ion is considered to be detected and output to a primary target analysis result;
wherein, the optimizing the preliminary detection result by adopting the target optimization algorithm to obtain the target detection result comprises:
detecting the object to be detected for multiple times to obtain multiple primary detection results;
calculating the average confidence level of the object to be detected in each preliminary detection result as the target object;
and if the average confidence level that the object to be detected is the target object in the plurality of preliminary detection results is greater than the confidence level threshold value, taking the preliminary detection result as the target detection result.
2. The method of claim 1, wherein after optimizing the preliminary detection result by using a target optimization algorithm to obtain a target detection result, the method further comprises:
and displaying the component detection result of the object to be detected in a classified manner according to the target detection result.
3. The method of claim 1, wherein the spectrogram analysis parameters comprise: at least one of peak position, peak height, peak width, peak area, relative intensity of peak, noise intensity, or signal-to-noise ratio of peak.
4. The method of claim 1, wherein the database alignment algorithm comprises: at least one of a position comparison algorithm, a peak height comparison algorithm, a peak width comparison algorithm, a peak area comparison algorithm, a peak relative intensity comparison algorithm, a noise intensity comparison algorithm, a peak signal-to-noise ratio comparison algorithm, and a spectrogram similarity comparison algorithm.
5. The method according to any one of claims 1-2, wherein the target detection result comprises the type and/or content of the substance to be detected, and the optimizing the preliminary detection result by using a target optimization algorithm to obtain the target detection result comprises:
and screening the preliminary detection result according to a preset type threshold and/or a preset content threshold to obtain the target detection result.
6. A portable mass spectrometer based detection apparatus, the apparatus comprising the steps of:
the acquisition module is used for acquiring mass spectrogram data of an object to be detected, wherein the portable mass spectrometer is a single-line-shaped ion trap mass spectrometer or a double-line-shaped ion trap mass spectrometer;
the analysis module is used for analyzing the mass spectrogram data according to preset spectrogram analysis parameters so as to determine mass spectral peak information which is in line with the requirements of the spectrogram analysis parameters in the mass spectrogram data;
the comparison module is used for comparing the mass spectrogram data and the mass spectral peak information with an existing target object database by adopting a database comparison algorithm so as to generate a preliminary detection result; the target object database stores information corresponding to the target object; and
the optimization module is used for optimizing the preliminary detection result by adopting a target optimization algorithm to obtain a target detection result;
wherein the obtaining module is further configured to:
determining at least one data acquisition mode from a data dependent acquisition mode, a data independent acquisition mode or a data semi-dependent acquisition mode according to a preset selection mode to acquire data of the object to be detected so as to obtain mass spectrogram data of the object to be detected; the data-dependent acquisition mode refers to a mode of acquiring primary mass spectrum, secondary mass spectrum and/or multi-stage mass spectrum data of ions with specific mass-to-charge ratio values by a mass spectrometer, wherein the mass-to-charge ratio values are determined according to pre-scanning primary mass spectrum information or database information of the object to be detected;
the data independent acquisition mode refers to a mode of acquiring primary mass spectrum, secondary mass spectrum and/or multi-stage mass spectrum data of ions in a preset mass-to-charge ratio range by the mass spectrometer, wherein the mass-to-charge ratio range is not determined according to the information of the object to be detected;
the data semi-dependent acquisition mode refers to an acquisition mode of a primary mass spectrum, a secondary mass spectrum and/or multi-stage mass spectrum data of ions in a specific mass-to-charge ratio range by the mass spectrometer, wherein the mass-to-charge ratio range is determined according to pre-scanning primary mass spectrum information or database information of an object to be detected;
wherein, the preset selection mode comprises:
after mass spectrogram data of an object to be detected is acquired, automatically selecting a data dependent acquisition mode, a data independent acquisition mode and a data semi-dependent acquisition mode according to the flow according to the number of main peaks, the distribution condition of the main peaks and the mass-to-charge ratio distribution condition of precursor ions in a database;
wherein, the comparing the mass spectrogram data and the mass spectral peak information with the existing target object database comprises:
inputting the acquired mass spectrum data and mass spectrum peak information;
comparing the precursor ion peak positions with precursor ion peak positions in the database, and determining that the collected precursor ion peak positions fall within the tolerance range of the precursor ion peak positions in the database to be matched with the target precursor ions;
comparing the position of the acquired fragment peak with the position of any fragment peak of a target object matched with precursor ions in a database, and judging that the position of the acquired fragment peak is within the tolerance range of the position of the fragment ion peak in the database is matched with the fragment ions of the target object;
simultaneously, the target object matched with the precursor ion and any fragment ion is considered to be detected and output to a primary target analysis result;
wherein, the optimizing the preliminary detection result by adopting the target optimization algorithm to obtain the target detection result comprises:
detecting the object to be detected for multiple times to obtain multiple primary detection results;
calculating the average confidence level of the object to be detected in each preliminary detection result as the target object;
and if the average confidence level that the object to be detected is the target object in the plurality of preliminary detection results is greater than the confidence level threshold value, taking the preliminary detection result as the target detection result.
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