System for realizing detection of added compounds across detection instruments
Through the compound detection system across detection instruments, the reference solution database and UV spectrum data sharing are utilized to solve the problems of high compound detection cost and large result errors, and efficient compound detection with cross-instrument compatibility is achieved.
Patent Information
- Application Number
- CN202511103643.3
- Authority / Receiving Office
- CN · China
- Patent Type
- Applications(China)
- Current Assignee / Owner
- Filing Date
- 2025-08-07
- Publication Date
- 2025-10-17
AI Technical Summary
Existing technologies for compound detection have problems such as high detection costs, difficulty in opening communication interfaces between instruments of different brands, and large errors in detection results, making it difficult to expand the screening scope while ensuring accuracy.
A compound detection system across detection instruments is provided, comprising a reference solution database, a test sample data cache module, a detection calculation module, an information interaction module, a user terminal, and a log library. By establishing a reference solution database and sharing ultraviolet spectrum data, cross-instrument compatibility of compound detection is achieved, reducing costs and improving detection accuracy.
It can reduce the cost of compound detection, expand the screening range, improve detection accuracy and reduce the error of detection results without the need for real-time communication to connect detection instruments.
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Figure CN120801232A_ABST
Abstract
Description
TECHNICAL FIELD
[0001] The present application relates to the field of compound detection, in particular to a compound detection system realized across detection instruments. BACKGROUND
[0002] Illegal addition of compounds refers to the addition of chemical drugs or harmful components with the functions of treatment, growth promotion, production efficiency improvement, product quality or appearance improvement, and production cost saving, etc. in the field of food, medicine, health products, food additives, feed, feed additives, etc. without authorization (or permission). When performing compound detection on samples, the liquid chromatography-diode array method screening technology is usually adopted: after determining the detection requirements, several control solution are prepared according to the requirements, and the ultraviolet spectrum and retention time information, etc. are collected to establish the ultraviolet spectrum library. When screening samples, the ultraviolet spectrum and retention time information of the sample solution to be detected are also collected, and then the maximum absorption wavelength and the pattern of the ultraviolet spectrum in the ultraviolet spectrum library are compared to determine whether the corresponding compound is contained in the test product. Generally speaking, the more comprehensive and rich the control ultraviolet spectrum library is, the more conducive to the screening and detection of compounds. However, the more requirements of the control ultraviolet spectrum library, the higher the requirement of the number of control solution, and therefore the more expensive the cost.
[0003] Therefore, if rich control solution is prepared for each detection, the cost of single detection will be too high; different brands of instrument manufacturers have difficulty in opening communication interface to each other; and the data collected by detection instruments of different manufacturers have different standards, and direct data sharing will also cause errors in detection results.
[0004] Therefore, a technical solution for realizing compound detection across detection instruments is needed, which can not only expand the screening range of compounds while ensuring the detection accuracy, but also reduce the detection cost. SUMMARY
[0005] To achieve the above-mentioned purpose, the present application provides a compound detection system realized across detection instruments, which comprises a detection instrument, a control solution database, a to-be-detected sample data cache module, a detection calculation module, an information interaction module, a user terminal and a log library. The control solution database is deployed on a storage platform and is used for collecting and storing control solution information; the control solution information comprises control solution data and control solution file data, the control solution data is used for detection calculation, is collected, processed and generated by a high-performance liquid chromatograph equipped with a diode array detector according to specified liquid chromatography detection conditions, and comprises compound identification, compound name, concentration, dissolution medium, ultraviolet spectrum data and retention time. The sample data to be tested buffer module is used for obtaining and buffering detection data of detection requirements and samples to be tested, wherein the detection data comprises sample identification, sample name, ultraviolet spectrum data and retention time of the samples to be tested; the detection data and the detection requirements constitute a to-be-tested information file; The detection calculation module is used for extracting the to-be-tested information file from the sample data to be tested generation module, performing item-by-item calculation in combination with the reference solution database, and judging the compound detection result of the sample to be tested according to the result of the item-by-item calculation; The information interaction module is used for obtaining reference solution information and the to-be-tested information file from the user terminal, obtaining state data and detection results of the item-by-item calculation performed by the detection calculation module in real time, and storing the state data into a log library; The user terminal is used for inputting detection requirements, reference solution information, obtaining and displaying detection states in real time, and checking and outputting detection reports; The log library is used for extracting and storing logs of user operations and system running, and dividing boundaries of multi-level log management.
[0006] The establishment of the reference solution database comprises generating data files of a plurality of reference solutions and importing data; The generation of the data files of the plurality of reference solutions comprises the following steps: A single-component reference working solution is prepared according to the chemical properties of the reference substances and a solvent; After the reference working solution is extracted through a 0.45 μm filter membrane, a to-be-tested reference solution is obtained; The to-be-tested reference solution is detected by using a high-performance liquid chromatograph provided with a diode array detector, so as to obtain a chromatogram and an ultraviolet spectrum diagram of the reference solution; The chromatogram and the ultraviolet spectrum diagram of the reference solution are subjected to data collection by using a third-party software, so as to establish ultraviolet spectrum relationship data; The ultraviolet spectrum relationship data are stored as data files of the reference solution.
[0007] The item-by-item calculation comprises the following steps: Step 1: determining a set of compound identifications supported by the reference solution database and required to be detected according to the detection requirements; Step 2: positioning a compound identification from the set of compound identifications as a detection identification; Step 3: extracting information corresponding to the detection identification from the reference solution database as standard data; Step 4: spectrum data dimension processing; Step 5: feature calculation: calculating cosine similarity of ultraviolet spectrums of detection data and standard reference solution data, and calculating maximum absorption peak position deviation; Step 6: matching judgment processing, generating detection results; Step 7: outputting the detection results to the information interaction module, including: whether the compound name corresponding to the detection-in-progress identifier exists in the detection sample; at this time, the detection of the detection-in-progress identifier is completed, and step 2 is re-executed to locate the next compound identifier for continuous detection until all items in the compound identifier set are detected.
[0008] Among them, the spectral data dimension processing refers to judging whether the ultraviolet spectrum of the detection data and the standard solution data corresponding to the detection-in-progress identifier is sampled in the same wavelength range, if not, interpolation alignment processing is performed to make the spectral data dimension consistent.
[0009] Specifically, when executing step 3, when extracting standard data, the validity of the retention time and spectral data is ensured; if there is no data meeting the conditions, the detection state of the detection-in-progress identifier is recorded as abnormal; step 2 is re-executed to update the detection-in-progress identifier.
[0010] Among them, the matching standard of matching judgment processing is: if the ultraviolet spectrum cosine similarity of the detection data and the standard data is greater than or equal to the first specified threshold value, and the maximum absorption peak position deviation is less than or equal to the second specified threshold value, and the retention time relative deviation is less than or equal to the third specified threshold value, then the detection result is that the compound corresponding to the standard data is detected in the detection data, otherwise, the compound is not added.
[0011] Further, the first specified threshold value is the ultraviolet spectrum cosine similarity standard, configured through the user terminal; the second specified threshold value is the maximum absorption peak position deviation standard, configured through the user terminal; and the third specified threshold value is the retention time deviation standard.
[0012] Among them, the multi-level log includes: detection log, data log and user log; The user log takes the behavior of the staff as the subject, and records the operation behavior and time of the user; The detection log takes the to-be-tested sample as the subject, and records every time data extraction, item-by-item calculation process and result after the data of the to-be-tested sample is transmitted into the system; The data log takes the data in the reference solution database as the subject, and records the upload user, upload time and detection time of the reference solution information, so as to reflect the use of each item of reference solution information in the system; The boundary of the multi-level log management refers to: a piece of operation in the system is divided into data corresponding to different log types, and the logs of different log types have independent data structures and are independently stored.
[0013] Further, the sources of the detection data of the to-be-tested sample and the reference solution information include the user terminal, the detection instrument and the log library.
[0014] According to the application, the detection of the compound can be realized without the real-time communication connection with the detection instrument, the control solution ultraviolet spectrum data is indirectly shared through the system layout, the screening cost of the detection is reduced, the more comprehensive and larger the shareable control solution ultraviolet spectrum database is, the more significant the economic benefit and social benefit are. BRIEF DESCRIPTION OF DRAWINGS
[0015] Figure 1 Fig. 1 is a system structure schematic diagram for realizing compound detection across detection instruments according to an embodiment of the application; Figure 2 Fig. 2 is a schematic diagram of the ultraviolet spectrum of part of the control solution according to an embodiment of the application; Figure 3 Fig. 3 is a compound detection result schematic diagram according to an embodiment of the application. DETAILED DESCRIPTION
[0016] The application provides a system for realizing compound detection applied to an illegal addition primary screening scene, provides a control solution ultraviolet spectrum database, is used for collecting and sharing the ultraviolet spectrum data and retention time of the compound control solution information, etc.; the detection system also includes a detection calculation module, the data of the sample to be detected is compared and matched based on the shared information, whether the sample to be detected exists the compound corresponding to the control solution is pre-judged; meanwhile, on the basis of realizing the detection function, the hierarchical log function and the real-time state monitoring function are provided for the application scene of realizing the detection demand, so that the staff can improve the screening range of the compound, analyze the detection result, and provide a data basis for further research. The system for realizing compound detection provided by the application does not need the real-time communication connection with the detection instrument in the detection process.
[0017] The specific implementation mode of the application will be described in detail in combination with the drawings of the specification.
[0018] The system structure for realizing compound detection across detection instruments provided by the application is as shown in Fig. 1, which includes a P100 detection instrument, a P110 control solution database, a P120 sample data cache module, a P130 detection calculation module, a P140 information interaction module, a P150 user terminal and a P160 log library. Figure 1 The P110 control solution database is deployed on a storage platform, is used for collecting and storing the control solution information, and the control solution information includes control solution data and control solution file data.
[0019] The control solution data is used for detection calculation, is collected, processed and generated by a P100 detection instrument (such as a high-performance liquid chromatograph equipped with a diode array detector) according to the specified liquid chromatography detection conditions, and includes information such as compound identification, compound name, concentration, dissolution medium, ultraviolet spectrum data, retention time, etc. The control solution data also includes typical chromatogram set and spectrum set information of the control solution; wherein the ultraviolet spectrum data is a data series composed of a plurality of ultraviolet spectrum points and corresponding absorbance values, which is usually generated by a diode array detector and other instruments combined with a liquid chromatography system; wherein the retention time refers to the retention time of the main component chromatographic peak of the chromatogram of the sample to be detected or the control solution after integral processing.
[0020] The control solution data supports multiple data file formats, such as txt text files and picture files.
[0021] The control solution archive data is used for data management and records the preparation time, processing requirements, instrument model and other contents of the control solution.
[0022] The control solution database is deployed on a storage platform and can be deployed on an intranet server or a cloud server according to requirements.
[0023] The establishment of the control solution database includes generating data files of multiple control solutions and importing data. The generation of data files of multiple control solutions includes the following steps: 1) According to the chemical properties of the control substance, an appropriate solvent is selected to prepare a single-component control working solution; except for amoxicillin, penicillin, ceftiofur and other compounds that can be easily decomposed in methanol, other compounds are prepared into control working solutions with methanol as the solvent (for a few control substances with poor solubility, a small amount of hydrochloric acid or potassium hydroxide solution can be added to dissolve them, such as sulfonamides); the concentration of the control working solution is 100 µg / mL calculated by pure substance, that is, 10 mg of control substance is weighed and placed in a 100 mL volumetric flask, dissolved with solvent, then diluted and made up to the mark, and shaken to obtain the control working solution; 2) After the control working solution is extracted through a 0.45 μm filter membrane, the control solution to be detected is obtained; 3) The high-performance liquid chromatograph equipped with a diode array detector is used to detect the control solution to be detected, and the chromatogram and ultraviolet spectrum of the standard are recorded; The working conditions of the high performance liquid chromatograph are as follows: the collection wavelength is 190-400 nm, the bandwidth is 1.0 nm, the reference wavelength is set to OFF, the extraction wavelength is 240, 280, 220 and 210 nm, the flow rate is 1.0 ml / min, the injection volume is 10 ul, the mobile phase A is water-1 mol / L ammonium acetate solution (99:1 by volume), and the mobile phase B is methanol-1 mol / L ammonium acetate solution (99:1 by volume); the chromatographic column is Agilent ZORBAX SB C 18 , the specification is 4.6*250 mm, the particle size is 5 um, and the column temperature is 30 DEG C; gradient elution is adopted, and the gradient elution program is shown in the following table:
[0024] 4) The third party software is used to collect related data of the chromatogram and the ultraviolet spectrum of the control sample, the chromatographic and spectral data collected by the DAD are processed, the data processing method and the control sample ultraviolet spectrum library are established, wherein the integral parameters are set, such as the smoothing width: 0.1-2.0; the baseline noise range: 4.1-4.3 min; the minimum peak area 1.0 mAU*min; the integral start and end time: 4.0-20.0 min; the channel and injection type: all channels and any injection type; the detection channel parameters are set, the detection channel parameters are generally set to 240 nm, the target is to obtain clear and obvious chromatographic peaks which are beneficial to integral calculation operation, for example, a small number of quinolones cannot obtain effective chromatographic peaks at 240 nm, and can be set to 280 nm, a part of control samples can be detected at 220 nm, and a small number of control samples can be detected at 210 nm; the sample component table is established: the name and corresponding retention time of the chemical component of the control sample solution to be detected are input; the ultraviolet spectrum relationship data are established; 5) The ultraviolet spectrum relationship data are saved as data files (such as txt files) with a step length of 1 nm, so that the ultraviolet spectrum and retention time information data are digitized; After the data file is generated, the data file can be imported into the designated data table in the control sample solution database through the user terminal of the application.
[0025] In the examples provided by the application, 242 kinds of control sample solution ultraviolet spectrum data are collected and imported into the control sample solution database, and in the subsequent detection work, the 242 kinds of control sample solution do not need to be generated again.
[0026] The P120 measured sample data cache module is used for acquiring and caching the detection data of the measured sample, including the sample identification, sample name, suspicious chromatographic peak ultraviolet spectrum data and retention time and other information of the measured sample, and the detection data and the detection requirement constitute a measured information file; The detection data is prepared into a sample solution to be detected according to a specified sample processing method, and then analyzed by a high-performance liquid chromatograph equipped with a diode array detector according to specified liquid chromatography detection conditions.
[0027] The detection requirement includes detection purposes, report templates and the like. The detection data also includes ultraviolet spectrum data and retention time information, and the like.
[0028] The cache function of the sample data to be detected cache module can be realized in various forms such as physical storage and memory storage.
[0029] In actual use, after the sample data to be detected cache module obtains the detection data of the sample to be detected, a detection task is initiated to the detection calculation module.
[0030] The present application provides an embodiment, obtains and caches the detection data of the sample to be detected, the sample number is KC005, the name is ampicillin sodium, the detection purpose is illegal addition screening, and the corresponding detection data is cached in the sample data to be detected cache module, and the detection calculation module is triggered to initiate a detection task.
[0031] The P130 detection calculation module is used for executing a detection task, including extracting a sample information file from the sample data to be detected generation module, performing item-by-item calculation with a reference solution database, and judging the compound detection result of the sample to be detected according to the calculation result.
[0032] The item-by-item calculation refers to obtaining the sample information file from the sample data to be detected cache module as detection data, matching the information corresponding to the compound in the reference solution database as standard data according to the detection requirement, and comparing the standard data and the detection data after consistent condition processing to generate a detection result.
[0033] When the item-by-item calculation starts, detection state information with a unique detection identifier is generated, and the detection state information includes a detection identifier, a detection time, a detection requirement, standard data and detection data.
[0034] The item-by-item calculation method comprises the following steps: Step 1: Determine the detection requirement to detect the supported compound identification set in the reference solution database; Step 2: Locate a compound identification from the compound identification set as the detection identification; Step 3: Extract the standard data corresponding to the detection identification from the reference solution database; when extracting the standard data, ensure the validity of the retention time and spectral data; if there is no data that meets the conditions, record the detection status of the detection identification as abnormal; re-execute Step 2 to update the detection identification; Step 4: Spectral data dimension processing: determine whether the ultraviolet spectra of the detection data and the standard solution data corresponding to the detection identification are sampled in the same wavelength range, and if not, perform interpolation alignment processing to keep the spectral data dimensions consistent; Step 5: Feature calculation: calculate the cosine similarity of the ultraviolet spectra of the detection data and the standard solution data, and calculate the maximum absorption peak position deviation; Step 6: Matching judgment processing and generating detection results: the matching criteria for matching judgment processing are: if the cosine similarity of the ultraviolet spectra of the detection data and the standard data is greater than or equal to a first specified threshold, and the maximum absorption peak position deviation is less than or equal to a second specified threshold, and the retention time relative deviation is less than or equal to a third specified threshold, then the detection result is that the compound corresponding to the reference solution data corresponding to the standard data is detected in the detection data, otherwise, the compound is not added. The first specified threshold is the cosine similarity standard of the ultraviolet spectrum, which is configured through the user terminal and is usually 0.98; the second specified threshold is the maximum absorption peak position deviation standard, which is configured through the user terminal and is usually 3 nm; the third specified threshold is the retention time deviation standard, which is usually set to 5%.
[0035] Step 7: Output the detection results to the information interaction module, including: whether the compound name corresponding to the detection identification exists in the detection sample; at this time, the detection of the detection identification is completed, re-execute Step 2 to locate the next compound identification for continuous detection until all the items in the compound identification set are detected.
[0036] In the execution process of the item-by-item calculation, each step generates state data, i.e., detection real-time data corresponding to the detection identification, which can be displayed to the user terminal in real time through the information interaction module to facilitate the detection analysis and report generation of the staff.
[0037] In the comparison process, the comparison result is output in the manner as shown in Figure 3 If the standard solution data matches the sample data to be detected, it means that the corresponding compound is detected in the sample to be detected, and the display is performed in color difference.
[0038] In practical application, there are some compounds with similar UV spectrum and retention time, such as Figure 2 As shown in the figure, the UV spectrum and retention time of ampicillin sodium or levamisole hydrochloride are relatively close, so after calculation by the detection calculation module, the sample identification is KC005, the sample name is ampicillin sodium, and the detection result is that ampicillin sodium or levamisole hydrochloride is detected in KC005, as shown in the figure Figure 3 In the scene of illegal addition preliminary screening, it is determined that the sample is consistent with the result of ampicillin sodium. If necessary, further confirmation can be made by using other detection methods.
[0039] Generally, if the detection purpose is illegal addition preliminary screening, the compounds contained in the test results are consistent with or overlap with the nominal content of the test sample, that is, it is considered that there is no illegal addition.
[0040] P140 information interaction module: used for obtaining the standard solution information and the information file to be detected from the user terminal, obtaining the state data and the detection result of the detection calculation module in real time, and storing the state data into the log library; Unlike the traditional detection scheme, the scheme provided by the present application does not need to be connected in real time with the detection instrument during detection, therefore, the data obtained by the detection instrument (such as detection data, standard data, and other data obtained by a diode array detector and a liquid chromatography system) is obtained by the information interaction module; the information interaction module provides a data interface, which can directly obtain the interface data provided by the detection equipment, and also supports obtaining data by manual uploading through human-computer interaction.
[0041] The information interaction module also obtains the detection requirements from the user terminal, analyzes the data packet of the detection requirements, and generates the output settings of the detection result; the output settings include log specifications and report specifications, which are used to control the rules of storing logs during detection and the rules of generating reports after detection.
[0042] P150 user terminal: used for inputting detection requirements, standard solution information, obtaining and displaying detection state in real time, checking and outputting detection reports; The detection requirements are input when initiating detection, including: sample identification to be detected, compound identification corresponding to the detection item, detection time, and output settings; wherein the output settings input by the user terminal include the report rules required by the detection user; The detection calculation module detects according to the detection requirement, and in the running process of item-by-item calculation, supports real-time or asynchronous mode to obtain the state data from the information interaction module and shows the detection result; when showing the detection result, the content can be selected according to the requirement; for example, the detection result of the sample to be detected with the identification of KC005 includes the detection conclusion of whether each compound exists in the sample: among them, the sample to be detected contains ampicillin sodium or levamisole hydrochloride, and different colors are added for reminding; when showing the detection result, the part of the content of the existing compound in the detection conclusion can also be selected to be shown.
[0043] P160 log library: the present application extracts and stores the logs of user operation and system running from the beginning of proposing the detection requirement, and divides the boundaries of multi-level log management.
[0044] The boundaries of multi-level log management refer to splitting the data corresponding to different log types for an operation generated in the system, and the logs of different log types have independent data structures, are independently stored, and the independent logs can be used to extract the detection data of the sample to be detected to supplement into the reference solution database.
[0045] The multi-level log includes: detection log, data log and user log; The user log takes the behavior of the staff as the subject, records the operation behavior and time of the user.
[0046] The detection log takes the sample to be detected as the subject, and records every time data extraction, item-by-item calculation process and result after the data of the sample to be detected is transmitted into the system; The data log takes the data in the reference solution database as the subject, records the uploading user, uploading time and detection time of the reference solution information, so as to reflect the use of each item of reference solution information in the system. Therefore, three types of log data will be generated in the detection process of a sample to be detected, and the three types of logs can be extracted and reused based on business management and technical research and development.
[0047] The user log can realize the detail management of the work detection of the staff, and understand the application situation of the system; the data log can realize the management and monitoring of the data maintenance of the reference solution data, understand the coverage progress of the reference solution data, and the construction degree of the reference solution database; the detection log can understand whether the reference solution data has met the detection requirement, and can repeatedly generate the report; after the reference solution data is expanded, the sample data can be called from the detection log for supplementary detection; in the specified scene, the data of the detection product of the detection log can also be supplemented into the reference solution database as the reference solution data; therefore, the source of the detection data of the to-be-tested sample and the reference solution information not only includes the user terminal and the detection instrument, but also can come from the log library, therefore, in the present application, not only the data from various instrument devices is shared, but also the historical detection information is reused, which is helpful for the collection of the reference solution data and reduces the cost of data acquisition.
[0048] The present application essentially reduces the screening cost of detection by indirectly sharing the reference solution ultraviolet spectrum data, the more comprehensive and larger the shareable reference solution ultraviolet spectrum database is, the more significant the economic benefit and social benefit generated is. For example, in the field of veterinary drug screening detection technology, the veterinary drug illegal addition drug rapid screening method in the annex of the No. 169 announcement of the Ministry of Agriculture and Rural Affairs discloses the ultraviolet spectrum library of 153 kinds of illegal addition reference solutions by establishing the ultraviolet spectrum library by using the ultra-high performance liquid chromatography-diode array method; if the veterinary drug detection institution is required to have the corresponding detection capability and establish the same ultraviolet spectrum library, the cost of each detection institution only in the reference solution is more than one million yuan; according to the technical scheme of the present application, the same ultraviolet spectrum database is established, and the reference solution needs to be invested once. At the same time, the present application can also effectively reduce the real-time dependence on the detection equipment.
[0049] The above disclosed is only several specific embodiments of the present application, but the present application is not limited to this, any change that can be thought of by those skilled in the art should fall within the protection scope of the present application.
Claims
1. A compound detection system implemented across detection instruments, characterized in that: It includes detection instruments, reference solution database, test sample data cache module, detection calculation module, information interaction module, user terminal and log library; The reference solution database is deployed on a storage platform and is used to aggregate and store reference solution information; the reference solution information includes reference solution data and reference solution archive data. The reference solution data is used for detection calculations and is collected, processed, and generated by a high-performance liquid chromatograph equipped with a diode array detector in accordance with specified liquid chromatography detection conditions, including: compound identification, compound name, concentration, dissolution medium, ultraviolet spectrum data, and retention time; Test sample data cache module: used to obtain and cache test requirements and test data of the test sample, the test data including the sample identification, sample name, ultraviolet spectrum data and retention time of the test sample; the test data and test requirements constitute the test information file; Detection calculation module: used to extract the test information file from the test sample data generation module, perform item-by-item calculations in combination with the reference solution database, and determine the compound detection result of the test sample according to the results of the item-by-item calculations; Information interaction module: used to obtain the reference solution information and the test information file from the user terminal, obtain the status data and test results of the item-by-item calculation performed by the detection and calculation module in real time, and store the status data in the log library; User terminal: used to input test requirements, reference solution information, obtain and display test status in real time, and view and output test reports; Log library: used to extract and store logs of user operations and system operations, and to divide the boundaries of multi-level log management.
2. The compound detection system according to claim 1, characterized in that The establishment of the reference solution database includes generating data files of multiple reference solution and importing data; The data files for generating multiple reference solution include the following steps: Select solvents based on the chemical properties of the reference substance to prepare single-component reference substance working solutions; After the reference substance working solution is extracted and filtered through a 0.45 μm filter membrane, the reference substance solution to be tested is obtained; The reference substance solution is tested using a high performance liquid chromatograph equipped with a diode array detector to obtain a chromatogram and an ultraviolet spectrum of the reference substance; Use third-party software to collect data on the chromatogram and UV spectrum of the reference substance and establish UV spectrum relationship data; The ultraviolet spectrum relationship data is stored as a data file of the reference solution.
3. The compound detection system according to claim 1, characterized in that The item-by-item calculation includes the following steps: Step 1: Determine the compound identifier set supported by the reference solution database that needs to be tested; Step 2: Locate a compound identifier from the compound identifier set as the detection identifier; Step 3: Extract the information corresponding to the test identification from the reference solution database as standard data; Step 4: Spectral data dimension processing; Step 5: Feature calculation: Calculate the cosine similarity of the UV spectra of the test data and the standard reference solution data, and calculate the maximum absorption peak position deviation; Step 6: Matching judgment processing and generating detection results; Step 7: Output the test results to the information interaction module, including: detecting whether the compound name corresponding to the inspection identifier exists in the sample; at this time, the detection of the inspection identifier has been completed, and step 2 is re-executed to locate the next compound identifier and continue testing until all items in the compound identifier set are tested.
4. The compound detection system according to claim 3, characterized in that The spectral data dimension processing refers to: determining whether the ultraviolet spectra of the test data and the standard solution data corresponding to the test identification are sampled within the same wavelength range. If not, interpolation alignment processing is performed to keep the spectral data dimensions consistent.
5. The compound detection system according to claim 3, characterized in that: When executing step 3, when extracting standard data, ensure the validity of retention time and spectral data; if there is no data that meets the conditions, record the detection status of the detection mark as abnormal; Repeat step 2 to update the inspection status.
6. The compound detection system according to claim 3, characterized in that: The matching criteria for the matching judgment processing are: if the cosine similarity of the ultraviolet spectra of the test data and the standard data is greater than or equal to a first specified threshold, and the maximum absorption peak position deviation is less than or equal to a second specified threshold, and the retention time relative deviation is less than or equal to a third specified threshold, then the test result is that the compound corresponding to the standard data is detected in the test data, otherwise the compound is not added.
7. The compound detection system according to claim 6, characterized in that: The first designated threshold is the ultraviolet spectrum cosine similarity standard, which is configured through the user terminal; the second designated threshold is the maximum absorption peak position deviation standard, which is configured through the user terminal; and the third designated threshold is the retention time deviation standard.
8. The compound detection system according to claim 1, characterized in that The multi-level logs include: detection logs, data logs and user logs; The user log is mainly based on the behavior of the staff, recording the user's operation behavior and time; The test log is based on the sample to be tested. After the data of the sample to be tested is input into the system, each data extraction, item-by-item calculation process and results are recorded; The data log is mainly based on the data in the reference solution database, recording the user who uploaded the reference solution information, the upload time, and the time it was used for testing, so as to reflect the use of each reference solution information in the system; The boundary of dividing the multi-level log management refers to: splitting the data corresponding to different log types for an operation generated in the system, and logs of different log types have independent data structures and are stored independently.
9. The compound detection system according to claim 1, characterized in that: The sources of the test data of the sample to be tested and the reference solution information include a user terminal, a detection instrument and a log library.