CN118351988A - Method and system for constructing organic phosphate high-resolution mass spectrum database - Google Patents
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Abstract
The invention belongs to the technical field of chemical information, and discloses a method and a system for constructing an organic phosphate high-resolution mass spectrum database based on gas chromatography, wherein the Organic Phosphate (OPEs), non-targeted screening, GC-QTOF analysis and high-resolution mass spectrum database are adopted. The database records the primary high-resolution mass spectrum data and the secondary high-resolution mass spectrum data of OPEs based on GC-QTOF, and realizes non-targeted screening of OPEs in different matrix samples. The database is used for non-targeted screening, the steps are simple and feasible, the time consumption is short, most of OPEs known at present can be covered, and the accurate non-targeted screening of the OPEs is realized.
Description
Technical Field
The invention belongs to the technical field of chemical information, and particularly relates to a method and a system for constructing an organic phosphate high-resolution mass spectrum database based on gas chromatography.
Background
Organic Phosphate (OPEs) is a phosphate synthetic derivative with excellent flame retardant property, so that the organic phosphate is widely applied to industries such as building materials, textiles, chemical industry, electronics and the like. OPEs can be divided into alkanes, chlorine-containing compounds and aromatic hydrocarbons according to different substituent structures, and each OPEs has different application ranges and application scenes. Since OPEs are added to the polymeric material primarily in a physical blend rather than chemically bonded fashion, they are introduced into the environment during use by volatilization, leaching, etc. However, the prior art does non-targeted screening, which is complex in steps and takes a long time.
Through the above analysis, the problems and defects existing in the prior art are as follows: the prior art performs non-targeted screening, and has complex steps and long time consumption.
Disclosure of Invention
Aiming at the problems existing in the prior art, the invention provides a method and a system for constructing an organic phosphate high-resolution mass spectrum database based on gas chromatography.
The invention is realized in such a way that the method for constructing the high-resolution mass spectrum database of the organic phosphate based on gas chromatography comprises the following steps:
a) Detecting the organic phosphate in the sample to be detected by using a gas chromatograph;
b) The potential organic phosphate compounds in the sample are subjected to extensive screening by a non-targeted screening technology;
c) Performing high-precision mass spectrometry on the screened compound by using GC-QTOF to obtain primary and secondary high-resolution mass spectrometry data of the compound;
d) Constructing a mass spectrometry database comprising primary and secondary high resolution mass spectrometry data obtained in step c);
Wherein the primary high resolution mass spectrometry data is used to determine molecular formula of the compound, the secondary high resolution mass spectrometry data is used to analyze structural features of the compound, and the database supports data retrieval and comparison.
Further, the GC-QTOF analysis in step c) includes:
a) Ionizing each screened compound and determining the accurate mass thereof;
b) Subjecting the generated ions to Collision Induced Dissociation (CID) to generate fragmented ions, and collecting corresponding mass spectrometry data;
c) Processing the collected mass spectral data using advanced signal processing algorithms including, but not limited to, data acquisition, baseline correction, peak detection, mass calibration, and peak integration;
d) Comparing the processed mass spectrum data with the existing mass spectrum database to facilitate identification and structure identification of unknown compounds;
e) The constructed mass spectrum database is ensured to have high accuracy and reproducibility so as to meet the application requirements in environmental monitoring and food safety detection.
Further, the high-resolution mass spectrum database records the first-level high-resolution mass spectrum data and the second-level high-resolution mass spectrum data of OPEs based on GC-QTOF.
The invention is realized in such a way that the method and the system for constructing the high-resolution mass spectrum database of the organic phosphate based on gas chromatography comprise the following steps:
The device comprises a detection module, a screening module, an analysis module and an acquisition module;
The detection module is used for detecting the organic phosphate;
The screening module is used for non-targeted screening;
the analysis module is used for GC-QTOF analysis;
and the acquisition module is used for acquiring the high-resolution mass spectrum database.
The invention is embodied in a computer device comprising a memory and a processor, the memory storing a computer program which, when executed by the processor, causes the processor to perform the steps of the gas chromatography-based organophosphate high resolution mass spectrometry database construction method.
The present invention is embodied in a computer readable storage medium storing a computer program which, when executed by a processor, causes the processor to perform the steps of the gas chromatography-based organophosphate high resolution mass spectrometry database construction method.
The invention is realized in such a way that the information data processing terminal is used for realizing the system for constructing the high-resolution mass spectrum database of the organic phosphate based on gas chromatography.
In combination with the technical scheme and the technical problems to be solved, the technical scheme to be protected has the following advantages and positive effects:
The invention discloses a method and a system for constructing a high-resolution mass spectrum database of organic phosphate based on gas chromatography. The method is characterized by Organic Phosphate (OPEs), non-targeted screening, GC-QTOF analysis and a high-resolution mass spectrum database. The database records the primary high-resolution mass spectrum data and the secondary high-resolution mass spectrum data of OPEs based on GC-QTOF, and realizes non-targeted screening of OPEs in different matrix samples. The database is used for non-targeted screening, the steps are simple and feasible, the time consumption is short, most of OPEs known at present can be covered, and the accurate non-targeted screening of the OPEs is realized.
Second, the technical problem of the prior art solved by the present invention and the remarkable technical advances achieved are mainly manifested in the following aspects:
Firstly, the invention solves the problems of low recognition accuracy and resolution in the detection of the organic phosphate compound in the existing gas chromatography technology. Traditional methods often have difficulty in obtaining sufficiently detailed and accurate compound information when performing mass spectrometry, resulting in certain limitations in compound identification and qualitative analysis. By adopting the GC-QTOF analysis technology, high-resolution mass spectrum data can be obtained, so that the recognition accuracy and resolution of the organic phosphate compound are greatly improved.
Secondly, the invention makes remarkable technical progress in constructing a high-resolution mass spectrum database. Conventional mass spectrometry databases often contain limited compound information and are difficult to meet the analysis requirements for unknown or unexpected compounds in complex samples. The invention can realize the comprehensive detection and analysis of the organic phosphate compounds in complex samples through non-targeted screening and GC-QTOF analysis, and the high-resolution mass spectrum data of the compounds are recorded in a database. The method not only enriches the content of the database, but also provides more comprehensive and accurate data support for subsequent scientific research work.
In addition, the invention also improves the efficiency and accuracy of the detection of the organic phosphate compounds. By comprehensively utilizing the gas chromatography and mass spectrometry technology, the invention can finish detection and analysis of a large number of samples in a short time, and greatly improves the working efficiency. Meanwhile, due to the adoption of a high-resolution mass spectrum technology, the detection result of the invention is more accurate and reliable, and more accurate data support can be provided for scientific research work in the related field.
Finally, the invention has wide application prospect. The organic phosphate compounds are compounds widely existing in the environment and organisms and have potential influence on the environment and human health. Therefore, the method has important practical significance for accurate detection and qualitative analysis of the compounds. The method for constructing the high-resolution mass spectrum database of the organic phosphate, which is efficient and accurate, can be widely applied to the fields of environmental monitoring, food safety, drug research and development and the like, and provides powerful technical support for research and application in the related fields.
In conclusion, the high-resolution mass spectrum database is constructed by adopting the advanced GC-QTOF analysis technology, so that the problems in the detection of the organic phosphate compounds in the prior art are solved, the remarkable technical progress is achieved, and the method has a wide application prospect.
Third, the present invention solves the technical problems of the prior art:
1. Sensitivity and accuracy problems for organophosphate compound detection: the conventional method has the problems of insufficient sensitivity and accuracy in detecting the low-concentration or complex-structure organic phosphate compound. The invention significantly improves the sensitivity and accuracy of detection by using GC-QTOF technique.
2. Extensive and deep problems of non-targeted screening: the prior art often has difficulty covering all potential compounds, especially in complex samples, when non-targeted screening is performed. The invention realizes wider and deeper non-targeted screening by high-efficiency screening technology.
3. Complexity problem of mass spectrometry data processing: the traditional mass spectrum data processing method has the problems of low efficiency and insufficient accuracy when processing large-scale data. The invention introduces advanced signal processing algorithm and optimizes the data processing flow.
4. Practical and reliability problems of mass spectrometry databases: existing mass spectrometry databases often lack the specificity and breadth for a particular class of compounds (e.g., organic phosphates). The database constructed by the invention has high accuracy and reproducibility and provides strong data support.
The obtained obvious technical progress:
1. and the detection performance is improved: through the GC-QTOF technology, the invention realizes the high-sensitivity and high-accuracy detection of the organic phosphate compound, and has important significance for detecting trace compounds in environmental and food samples.
2. Optimizing a data processing flow: the introduced signal processing algorithm remarkably improves the efficiency and accuracy of mass spectrum data processing, so that large-scale data analysis becomes more efficient and reliable.
3. Constructing a specialized database: the high-resolution mass spectrum database constructed by the method has strong pertinence and wide coverage, and provides a reliable data platform for the research and application of the organic phosphate compound.
4. Support multi-domain applications: the database can be used for environmental monitoring and food safety detection, can also support the application of novel compounds in multiple fields such as discovery, toxicology research and risk assessment, and has wide application prospect and social value.
Through the technical progress, the invention provides a solid technical foundation for efficient detection, deep research and application of the organic phosphate compound.
Drawings
Fig. 1 is a flowchart of a method for constructing a high-resolution mass spectrum database of organic phosphate based on gas chromatography according to an embodiment of the present invention.
Fig. 2 is a schematic diagram of a high resolution mass spectrometry database according to an embodiment of the present invention.
Fig. 3 is a block diagram of a system for constructing a high-resolution mass spectrum database of organic phosphate based on gas chromatography according to an embodiment of the present invention.
In the figure: 1. a detection module; 2. a screening module; 3. an analysis module; 4. and an acquisition module.
Detailed Description
The present invention will be described in further detail with reference to the following examples in order to make the objects, technical solutions and advantages of the present invention more apparent. It should be understood that the specific embodiments described herein are for purposes of illustration only and are not intended to limit the scope of the invention.
The invention provides a method for constructing a high-resolution mass spectrum database of Organic Phosphate (OPEs) based on gas chromatography-time-of-flight mass spectrometry (GC-QTOF).
The method for constructing the high-resolution mass spectrum database of the organic phosphate comprises the following steps:
Step S101: organic phosphate detection
The purpose is as follows: detecting whether an organic phosphate compound exists in a sample.
The method comprises the following steps: including sample collection, pretreatment, and separation using gas chromatography.
Step S102: non-targeted screening
The purpose is as follows: the sample is extensively screened for organophosphate contaminants without being specific to a particular compound.
The method comprises the following steps: to the use of software tools and algorithms to identify unknown peaks in chromatographic profiles.
Step S103: GC-QTOF analysis
The purpose is as follows: the compounds screened were analyzed in detail using gas chromatography-time of flight mass spectrometry.
The method comprises the following steps: including ionization of the chromatographically separated compounds, mass analysis, and acquisition of high-accuracy mass spectrometry data.
Step S104: acquiring a high resolution mass spectrum database
The purpose is as follows: a database comprising primary and secondary high resolution mass spectrometry data is constructed.
The method comprises the following steps:
Primary mass spectrometry data: accurate mass information of molecular ions is provided and can be used for molecular formula determination.
Secondary mass spectrometry data: the fragmentation pattern obtained by Collision Induced Dissociation (CID) aids in structure identification.
High resolution mass spectrometry database construction system:
Detection module 1
The functions are as follows: the organophosphate detection flow described in S101 is performed.
Screening module 2
The functions are as follows: the non-targeted screening described in S102 is performed.
Analysis module 3
The functions are as follows: the GC-QTOF analysis described in S103 is performed, including detailed signal processing procedures such as identification of peaks, integration, mass calibration, and the like.
Acquisition module 4
The functions are as follows: the acquisition and arrangement work of the high-resolution mass spectrum database described in S104 is responsible for, including formatting, storing and managing data.
Detailed signal processing process:
In GC-QTOF analysis, signal processing is a critical step. This typically includes the following links:
1. and (3) data acquisition: data signals output by the mass spectrometer are collected in real time.
2. Baseline correction: background noise is eliminated, highlighting the signal of the target compound.
3. Peak detection: chromatographic peaks are identified and distinguished, which represent different compounds.
4. And (3) mass calibration: and the measured mass is ensured to be matched with the actual mass, so that the accuracy of mass spectrum data is improved.
5. Peak integration: the area of the peak was quantified, reflecting the abundance of the compound.
6. Spectrum interpretation: and analyzing the primary and secondary mass spectrum data to perform qualitative and quantitative analysis of the compound.
7. Database comparison: the resulting mass spectral data is compared to an existing database to help identify unknown compounds.
8. And (3) data storage: the processed data is stored in a database, so that the retrieval and comparison are convenient.
9. Quality control and verification: and (3) performing quality control and verification on the data, and ensuring the accuracy and reliability of the database.
Through the steps, a high-resolution mass spectrum database containing the organic phosphate compound can be constructed, and the high-resolution mass spectrum database can provide important analysis and identification tools for environmental monitoring, food safety detection, toxicology research and other fields. This database can help researchers quickly identify and evaluate potential health risks for organophosphate contaminants in environmental samples.
As shown in fig. 1, the method for constructing the high-resolution mass spectrum database of the organic phosphate based on gas chromatography provided by the embodiment of the invention comprises the following steps:
S101, detecting organic phosphate;
S102, non-targeted screening;
s103, GC-QTOF analysis;
S104, acquiring a high-resolution mass spectrum database.
As shown in fig. 2, the high-resolution mass spectrum database provided by the embodiment of the invention records the first-level high-resolution mass spectrum data and the second-level high-resolution mass spectrum data of OPEs based on GC-QTOF.
The detailed working principle of the organic phosphate high-resolution mass spectrum database construction method based on gas chromatography comprises the following key steps:
a) Gas chromatography detection
1. Sample introduction: the sample to be measured enters the gas chromatograph through the gasification chamber, and is gasified at high temperature.
2. The separation process comprises the following steps: the gaseous sample is passed through the column with a carrier gas (typically an inert gas such as helium or nitrogen). The column is packed with a stationary phase and the partition coefficients of the different compounds between the gas phase and the stationary phase are different, resulting in their passage through the column at different rates, thereby achieving separation.
B) Non-targeted screening technology
1. And (5) wide screening: non-targeted screening of all the organophosphate compounds present in the sample is independent of a predefined list of target compounds.
2. Potential compound identification: the organic phosphate compound present in the sample is initially identified based on the retention time and the initial mass spectrum characteristics.
C) GC-QTOF high precision mass spectrometry
1. Ionization treatment: the screened compound is ionized by methods such as electron spraying or chemical ionization, so that the subsequent mass analysis is convenient.
2. Mass spectrometry: the ionized compound was subjected to high-precision mass and structural analysis using a GC-QTOF mass spectrometer.
-Primary mass spectrometry: the exact mass of the ion is determined and used to infer the molecular formula of the compound.
-Secondary mass spectrometry: the fragment ions generated by collision-induced dissociation provide structural information that helps to gain insight into the structure of the compound.
D) Mass spectrum database construction
1. And (3) data processing: and performing signal processing on the acquired mass spectrum data to ensure the accuracy and reliability of the data.
2. And (3) inputting a database: the processed primary and secondary high resolution mass spectrum data, along with associated metadata (e.g., retention time, etc.), are entered into a mass spectrum database.
3. Data comparison: the database supports the functions of data retrieval and comparison, and can be used for identifying unknown compounds and identifying structures in environmental monitoring and food safety detection.
E) Application scenario
-Environmental monitoring: in environmental sample analysis, it is used to identify and quantify different organic phosphate contaminants.
-Food safety detection: and (5) analyzing organic phosphate residues in the food samples to ensure food safety.
Through the flow, the method for constructing the high-resolution mass spectrum database of the organic phosphate based on the gas chromatography realizes the whole flow from sample detection to data analysis and database construction, provides a high-efficiency and accurate technical platform, and supports the rapid identification and quantification of the organic phosphate compound in the complex sample.
As shown in fig. 3, the system for constructing a high-resolution mass spectrum database of organic phosphate based on gas chromatography according to the embodiment of the invention includes:
the device comprises a detection module 1, a screening module 2, an analysis module 3 and an acquisition module 4;
The detection module 1 is used for detecting the organic phosphate;
A screening module 2 for non-targeted screening;
An analysis module 3 for GC-QTOF analysis;
and the acquisition module 4 is used for acquiring the high-resolution mass spectrum database.
The embodiment of the invention provides a gas chromatography-based organic phosphate high-resolution mass spectrum database construction system, and the detailed working principle of each module is as follows:
Detection module 1: the module is mainly used for detecting organic phosphate. In particular, it utilizes the high separation efficiency of gas chromatograph to separate and detect organic phosphate in the sample to be tested. The gas chromatograph is based on the fact that the distribution coefficients of components in a sample are different between a gas phase and a fixed liquid-liquid phase, when the vaporized sample is carried into a chromatographic column by carrier gas to run, the components are repeatedly distributed between two phases in the sample, and therefore separation of the components is achieved. In this way, the detection module is able to accurately identify and measure the organophosphate content of the sample.
Screening module 2: the screening module is mainly responsible for non-targeted screening. Non-targeted screening is a screening method that comprehensively surveys all molecules in a biological sample, and is not limited to a particular biomarker. The module comprehensively detects molecules in biological samples through high-throughput technologies such as genomics, proteomics, metabonomics and the like without setting specific targets in advance. This enables the system to discover new biomarkers, pathways or mechanisms, facilitating systematic biological studies revealing a broader biological process. In organophosphate detection, non-targeted screening can extensively screen samples for potential organophosphate compounds, ensuring that no potential compounds are missed.
Analysis module 3: the analysis module is the core part of the system, which mainly performs GC-QTOF analysis. GC-QTOF combines the high separation efficiency of Gas Chromatography (GC) with the high resolution, high sensitivity characteristics of quadrupole-time-of-flight mass spectrometry (QTOF). In the GC part, organic phosphate in the sample is separated and enters QTOF for mass spectrometry. QTOF converts molecules into ions by an ion source and filters and separates the ions by quadrupole rods. The ions then enter a time-of-flight mass spectrometer for mass spectrometry based on the relationship between ion mass and ion flight velocity. Finally, primary and secondary high resolution mass spectrum data of the compound are obtained. These data are critical to determining the molecular formula of the compound, and analyzing the structural characteristics of the compound.
Acquisition module 4: the main task of the acquisition module is to build and acquire a high resolution mass spectrum database. The module sorts, classifies and stores the high-resolution mass spectrum data obtained by the analysis module to form a mass spectrum database containing primary and secondary high-resolution mass spectrum data. The database not only supports the retrieval and comparison of data, but also has high accuracy and reproducibility, and can meet the application requirements in the fields of environment monitoring, food safety detection and the like.
The whole system can realize the rapid and accurate detection and analysis of the organic phosphate compound through the cooperative work of the four modules, and provides powerful technical support for environmental protection and food safety.
The invention relates to a method for constructing a high-resolution mass spectrum database of organic phosphate based on gas chromatography, which has the following detailed working principle:
First, the organic phosphate is detected by the detection module 1. This step is the basis for constructing a database, and the organic phosphate component in the sample is identified and measured by a specific detection method. Such detection methods include, but are not limited to, gas chromatographic separations, mass spectrometry detection, and the like.
Next, the screening module 2 performs non-targeted screening. The main purpose of this step is to screen complex samples for the presence of organophosphate compounds. Non-targeted screening typically involves subjecting a sample to a comprehensive chemical analysis to find unknown or unexpected compounds present.
Then, the analysis module 3 performs GC-QTOF analysis. GC-QTOF, gas chromatography-quadrupole time-of-flight mass spectrometry, is a highly efficient compound analysis technique. In this step, the sample is first separated by a gas chromatographic column, so that different compounds are separated one by one according to their volatility, lipophilicity, etc. These isolated compounds were then passed to QTOF mass spectrometer for analysis. The QTOF mass spectrometer performs preliminary mass selection by using quadrupole rods, and determines the mass of ions by a time-of-flight mass spectrometry technique, thereby obtaining high-resolution mass spectrometry data.
Finally, the acquisition module 4 acquires a high-resolution mass spectrum database according to the result of GC-QTOF analysis. The database not only records the primary high-resolution mass spectrum data of the organic phosphate, namely the basic mass spectrum characteristics of the compound, but also records the secondary high-resolution mass spectrum data, namely the mass spectrum characteristics generated by the cracking or reaction of the compound under specific conditions. These data provide important reference bases for subsequent compound identification, qualitative and quantitative analysis.
In the whole process, each module works cooperatively, high-efficiency and accurate detection of the organic phosphate is realized through a series of chemical analysis technologies, and a high-resolution mass spectrum database is constructed, so that powerful data support is provided for subsequent scientific research work.
Embodiments of the present invention may also include other auxiliary modules or steps, such as data preprocessing, quality control, etc., to ensure accuracy and reliability of the data. Meanwhile, the specific implementation details of the method are different due to factors such as application scenes, sample characteristics and the like, and the method needs to be adjusted and optimized according to actual conditions.
The embodiment of the invention provides a computer device, which comprises a memory and a processor, wherein the memory stores a computer program, and the computer program, when executed by the processor, causes the processor to execute the steps of the high-resolution mass spectrum database construction method based on the organic phosphate of gas chromatography.
The embodiment of the invention provides a computer readable storage medium, which stores a computer program, wherein the computer program when being executed by a processor causes the processor to execute the steps of the method for constructing the high-resolution mass spectrum database of organic phosphate based on gas chromatography.
The information data processing terminal is used for realizing the system for constructing the organic phosphate high-resolution mass spectrum database based on gas chromatography.
The following are two specific application examples of the method for constructing the high resolution mass spectrum database of organic phosphate based on gas chromatography:
Embodiment one: pesticide residue detection in environmental monitoring
In the field of environmental monitoring, particularly for pesticide residue detection in water and soil samples, the method for constructing the high-resolution mass spectrum database of the organic phosphate based on gas chromatography shows unique application value.
Firstly, collecting water and soil samples from different polluted areas, and detecting the organic phosphate pesticides in the samples by using a gas chromatograph. The high separation efficiency of the gas chromatograph ensures that the various pesticide components are effectively separated.
Then, potential organic phosphate compounds in the sample are subjected to extensive screening by a non-targeted screening technology, and the potential organic phosphate compounds are independent of a preset target compound list, so that unknown pesticide residues can be found.
The screened compounds were then subjected to high-precision mass spectrometry using GC-QTOF. In the process, each compound is subjected to ionization treatment and the accurate mass of the compound is measured, generated ions are dissociated into fragmented ions through collision induction, and corresponding mass spectrum data are collected. And processing the mass spectrum data by using an advanced signal processing algorithm to obtain primary and secondary high-resolution mass spectrum data.
Finally, a mass spectrometry database is constructed containing these high resolution mass spectrometry data. By comparing mass spectrum data in the database with existing data, pesticide residues in the sample can be rapidly identified, and the types and the contents of the pesticide residues can be determined. The database can be used for detecting known pesticides and can also provide important clues for identifying unknown pesticides.
The database has wide application prospect in environmental monitoring, can help environmental protection departments to know and master pollution conditions in time, and provides scientific basis for pollution control.
Embodiment two: food additive analysis in food safety detection
In the field of food safety, it is important for analysis and detection of food additives. The method for constructing the high-resolution mass spectrum database of the organic phosphate based on gas chromatography is also applicable to the field.
First, various food samples such as beverages, condiments, processed foods, etc. are collected, and the organic phosphate additives in the samples are detected by a gas chromatograph. These additives are used as preservatives, antioxidants or odorants, etc., but their excessive use poses a potential risk to human health.
Likewise, potential organophosphate compounds in samples are extensively screened by non-targeted screening techniques, ensuring that no potential additive components are missed.
And then, performing high-precision mass spectrometry on the screened compound by using GC-QTOF to obtain primary and secondary high-resolution mass spectrometry data of the compound. These data can provide detailed information about the molecular formula, structural features, and molecular weight of the additives.
Finally, these high resolution mass spectral data are entered into a mass spectral database. By comparison and analysis with the existing database, the additive components in the food can be rapidly identified, and whether the usage amount meets the safety standard can be evaluated.
The database has important application value in food safety detection, can help the supervision and control of food additives, and ensures the food safety of the public.
These two examples demonstrate the specific application of the gas chromatography-based organophosphate high-resolution mass spectrometry database construction method in environmental monitoring and food safety detection. By constructing and applying the database, the organic phosphate compound can be rapidly and accurately detected and analyzed, and powerful technical support is provided for environmental protection and food safety.
It should be noted that the embodiments of the present invention can be realized in hardware, software, or a combination of software and hardware. The hardware portion may be implemented using dedicated logic; the software portions may be stored in a memory and executed by a suitable instruction execution system, such as a microprocessor or special purpose design hardware. Those of ordinary skill in the art will appreciate that the apparatus and methods described above may be implemented using computer executable instructions and/or embodied in processor control code, such as provided on a carrier medium such as a magnetic disk, CD or DVD-ROM, a programmable memory such as read only memory (firmware), or a data carrier such as an optical or electronic signal carrier. The device of the present invention and its modules may be implemented by hardware circuitry, such as very large scale integrated circuits or gate arrays, semiconductors such as logic chips, transistors, etc., or programmable hardware devices such as field programmable gate arrays, programmable logic devices, etc., as well as software executed by various types of processors, or by a combination of the above hardware circuitry and software, such as firmware.
The foregoing is merely illustrative of specific embodiments of the present invention, and the scope of the invention is not limited thereto, but any modifications, equivalents, improvements and alternatives falling within the spirit and principles of the present invention will be apparent to those skilled in the art within the scope of the present invention.
Claims (7)
1. The method for constructing the high-resolution mass spectrum database of the organic phosphate based on the gas chromatography is characterized by comprising the following steps of:
a) Detecting the organic phosphate in the sample to be detected by using a gas chromatograph;
b) The potential organic phosphate compounds in the sample are subjected to extensive screening by a non-targeted screening technology;
c) Performing high-precision mass spectrometry on the screened compound by using GC-QTOF to obtain primary and secondary high-resolution mass spectrometry data of the compound;
d) Constructing a mass spectrometry database comprising primary and secondary high resolution mass spectrometry data obtained in step c);
The primary high-resolution mass spectrum data are used for determining molecular formulas of the compounds, the secondary high-resolution mass spectrum data are used for analyzing structural characteristics of the compounds, and the database supports data retrieval and comparison.
2. The method according to claim 1, wherein the GC-QTOF analysis in step c) further comprises:
a) Ionizing each screened compound and determining the accurate mass thereof;
b) Performing collision-induced dissociation on the generated ions to generate fragmented ions, and collecting corresponding mass spectrometry data;
c) Processing the collected mass spectral data using advanced signal processing algorithms including, but not limited to, data acquisition, baseline correction, peak detection, mass calibration, and peak integration;
d) Comparing the processed mass spectrum data with the existing mass spectrum database to facilitate identification and structure identification of unknown compounds;
e) The constructed mass spectrum database is ensured to have high accuracy and reproducibility so as to meet the application requirements in environmental monitoring and food safety detection.
3. The method for constructing a high-resolution mass spectrum database of organic phosphate based on gas chromatography according to claim 1, wherein the high-resolution mass spectrum database contains first-level high-resolution mass spectrum data and second-level high-resolution mass spectrum data of OPEs based on GC-QTOF.
4. A gas chromatography-based organophosphate high-resolution mass spectrometry database construction system that implements the gas chromatography-based organophosphate high-resolution mass spectrometry database construction method of any one of claims 1-3, the gas chromatography-based organophosphate high-resolution mass spectrometry database construction system comprising:
The device comprises a detection module, a screening module, an analysis module and an acquisition module;
The detection module is used for detecting the organic phosphate;
The screening module is used for non-targeted screening;
the analysis module is used for GC-QTOF analysis;
and the acquisition module is used for acquiring the high-resolution mass spectrum database.
5. A computer device comprising a memory and a processor, the memory storing a computer program which, when executed by the processor, causes the processor to perform the steps of the gas chromatography-based organophosphate high resolution mass spectrometry database building method according to any one of claims 1-2.
6. A computer readable storage medium storing a computer program which, when executed by a processor, causes the processor to perform the steps of the gas chromatography-based organophosphate high resolution mass spectrometry database building method according to any one of claims 1-2.
7. An information data processing terminal, wherein the information data processing terminal is used for realizing the high-resolution mass spectrum database construction system based on the organic phosphate of the gas chromatography according to claim 3.
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