Chromatographic data processing method of online chromatographic database

Abstract

The embodiment of the invention provides a chromatographic data processing method of an on-line chromatographic database. The method comprises the following steps: acquiring approximate substance name information; obtaining preprocessing option information, column system option information and detection mode option information according to the approximate substance name information; receiving click information aiming at the preprocessing option information, the column system option information and the detection mode option information, and controlling equipment to carry out corresponding gas chromatography or liquid chromatography measurement operation to obtain a corresponding first chromatographic data result; calibrating the first chromatographic data result through a category chromatographic data result of an online chromatographic database to obtain a calibrated chromatographic data result; the corresponding experiment conditions are automatically matched, the setting steps of the experiment conditions are reduced, the automation degree of equipment is improved, the chromatographic detection mode suitable for common users is improved, the problem that an existing chromatographic test method is very complex in step is solved, the operation steps are greatly simplified, and the selectivity of chromatographic measurement is improved.

Description

Technical Field

[0001] The present invention relates to the field of computer technology, and in particular to a chromatographic data processing method and a chromatographic data processing device of an online chromatographic database, a computer device and a storage medium. Background Art

[0002] The measurement of chromatographic data is divided into two methods: gas chromatography and liquid chromatography, which are column chromatography separation and analysis methods that use gas or liquid as the mobile phase respectively. Specifically, in gas chromatography, the sample enters the chromatographic column through an injector, and a vaporization chamber is usually required to instantly vaporize the liquid sample into gas. Liquid chromatography uses liquid as the mobile phase, and the chromatographic column contains a stationary phase. The sample components are distributed between the stationary phase and the mobile phase for multiple times to achieve final separation. The separated components enter the detector in turn, and the detector converts the component concentration or mass signal into an electrical signal, which is amplified and recorded to form a chromatogram. Current chromatographic analysis methods are very complicated and the steps are cumbersome. They are only suitable for professionals to operate, and are not very suitable for ordinary users. Summary of the invention

[0003] In view of the above problems, the present embodiment is proposed to provide a chromatographic data processing method for an online chromatographic database, a chromatographic data processing device for an online chromatographic database, a computer device and a storage medium that overcome the above problems or at least partially solve the above problems.

[0004] In order to solve the above problems, this embodiment discloses a chromatographic data processing method of an online chromatographic database, comprising:

[0005] Get similar substance name information;

[0006] Acquire pretreatment option information, column system option information, and detection method option information according to the approximate substance name information;

[0007] Receiving selection information for the pre-processing option information, the column system option information, and the detection mode option information, and controlling the device to perform corresponding gas chromatography or liquid chromatography measurement operations to obtain corresponding first chromatography data results;

[0008] The first chromatogram data result is calibrated by the category chromatogram data result of the online chromatogram database to obtain a calibrated chromatogram data result.

[0009] Preferably, the method further comprises:

[0010] Displaying the pretreatment option information, column system option information, and detection method option information;

[0011] The control device receives the selection information for the pre-processing option information, the column system option information, and the detection mode option information, and performs corresponding gas chromatography or liquid chromatography measurement operations according to the selection information to obtain corresponding second chromatography data results.

[0012] Preferably, calibrating the first chromatographic data result by using the category chromatographic data result of an online chromatographic database to obtain the calibrated chromatographic data result comprises:

[0013] identifying specific abnormal peaks in the first chromatographic data result;

[0014] Obtaining a time parameter corresponding to the specific abnormal peak;

[0015] The peak height data corresponding to the time parameter in the category chromatographic data result is extracted, and the specific abnormal peak is replaced by the peak height data to obtain a calibrated chromatographic data result.

[0016] Preferably, the method further comprises:

[0017] According to the specific compound information, the category chromatographic data results of the online chromatographic database are matched by fuzzy clustering.

[0018] Preferably, the classification chromatographic data results matched to the online chromatographic database by fuzzy clustering according to the specific compound information include:

[0019] Converting the original chromatographic data of the online chromatographic database into matrix data, and selecting an initial clustering center according to the matrix data;

[0020] Performing cluster analysis on the initial cluster center through the indicator weight vector to obtain a cluster center matrix and a classification matrix;

[0021] The cluster centers are merged according to the cluster center matrix and the classification matrix to obtain the category chromatogram data results.

[0022] This embodiment discloses a chromatogram data processing device for an online chromatogram database, comprising:

[0023] The first acquisition module is used to obtain the approximate substance name information;

[0024] A second acquisition module is used to acquire pretreatment option information, column system option information, and detection method option information according to the approximate substance name information;

[0025] A chromatographic measurement operation module, used for receiving selection information for the pre-processing option information, the column system option information, and the detection mode option information, and controlling the device to perform corresponding gas chromatography or liquid chromatography measurement operations to obtain corresponding first chromatographic data results;

[0026] The calibration module is used to calibrate the first chromatogram data result by using the category chromatogram data result of the online chromatogram database to obtain the calibrated chromatogram data result.

[0027] Preferably, the device further comprises:

[0028] A display module, used to display the pretreatment option information, column system option information, and detection method option information;

[0029] The receiving module is used to receive the selection information for the pretreatment option information, the column system option information, and the detection method option information, and the control device performs corresponding gas chromatography or liquid chromatography measurement operations according to the selection information to obtain the corresponding second chromatography data results.

[0030] Preferably, the calibration module comprises:

[0031] An identification submodule, used for identifying specific abnormal peaks in the first chromatographic data result;

[0032] An acquisition submodule, used to acquire the time parameter corresponding to the specific abnormal peak;

[0033] The extraction submodule is used to extract the peak height data corresponding to the time parameter in the category chromatographic data result, and replace the specific abnormal peak with the peak height data to obtain the calibrated chromatographic data result.

[0034] This embodiment further discloses a computer device, including a memory and a processor, wherein the memory stores a computer program, and the processor implements the above-mentioned steps of chromatographic data processing of an online chromatographic database when executing the computer program.

[0035] This embodiment further discloses a computer-readable storage medium on which a computer program is stored. When the computer program is executed by a processor, the steps of processing the chromatographic data of the online chromatographic database are implemented.

[0036] This embodiment includes the following advantages:

[0037] In an embodiment of the present invention, the chromatographic data processing method of the online chromatographic database includes: obtaining approximate substance name information; obtaining preprocessing option information, column system option information, and detection method option information according to the approximate substance name information; receiving selection information for the preprocessing option information, column system option information, and detection method option information, and controlling the device to perform corresponding gas chromatography or liquid chromatography measurement operations to obtain a corresponding first chromatographic data result; calibrating the first chromatographic data result through the category chromatographic data result of the online chromatographic database to obtain a calibrated chromatographic data result; and obtaining pre-set corresponding experimental conditions according to the option information selected by the user, and automatically matching the corresponding experimental conditions, thereby reducing the steps for setting the experimental conditions, improving the degree of automation of the device, and improving the chromatographic detection method suitable for ordinary users, solving the problem that the steps of the existing chromatographic testing method are very complicated, greatly simplifying the operation steps, and improving the selectivity of chromatographic measurement. BRIEF DESCRIPTION OF THE DRAWINGS

[0038] In order to more clearly illustrate the technical solution in the present embodiment, the following briefly introduces the drawings required for use in the description of the embodiment. Obviously, the drawings described below are only some embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without creative work.

[0039] Figure 1 is a flowchart of the steps of a chromatogram data processing method embodiment of an online chromatogram database of the present embodiment;

[0040] Figure 2 is a schematic diagram of a display interface of a modular chromatography measurement system of this embodiment;

[0041] Figure 3 is a structural block diagram of a chromatogram data processing device embodiment of an online chromatogram database of this embodiment;

[0042] Figure 4 The diagram is a diagram of the internal structure of a computer device according to an embodiment. DETAILED DESCRIPTION

[0043] In order to make the technical problems, technical solutions and beneficial effects solved by this embodiment more clearly understood, this embodiment is further described in detail below in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are only used to explain the present invention and are not used to limit the present invention.

[0044] The chromatographic data processing method of the online chromatographic database provided in this embodiment can be applied to an application environment including a terminal and a server. The terminal communicates with the server through a network. The terminal can be, but is not limited to, various personal computers, laptops, and tablet computers, and the server can be implemented as an independent server or a server cluster composed of multiple servers.

[0045] Reference Figure 1 , shows a flowchart of a method for processing chromatographic data of an online chromatographic database according to the present embodiment, which may specifically include the following steps:

[0046] Step 101, obtaining approximate substance name information;

[0047] In the embodiment of the present invention, the approximate substance name information may include one substance name information or multiple substance name information in the mixture to be measured.

[0048] In the embodiment of the present invention, the online chromatographic database can be connected to the modular chromatographic measurement device of the embodiment of the present invention. In specific applications, the modular chromatographic quantity measurement device can include a carrier gas source component, an injection port component, a chromatographic column component, a detector component, and a data processing component. The embodiment of the present invention does not impose too many restrictions on this.

[0049] The carrier gas source component refers to a component that provides a carrier gas source, and the carrier gas source component may include a hydrogen carrier gas source, a helium carrier gas source, a nitrogen carrier gas source, an argon carrier gas source, and a carbon dioxide carrier gas source, etc. The embodiment of the present invention does not impose too many restrictions on this;

[0050] In addition, the injection port component may include a gas injector or a liquid injector and an injection valve, the injection port component is connected to the carrier gas source component, and the other end of the injection port component is also connected to the chromatographic column component;

[0051] Specifically, the chromatographic column component may include a gas chromatography column component or a liquid chromatography column component. The liquid chromatography column component may include a high-purity silica gel column, a reversed-phase silica gel column, a normal-phase silica gel column, an ion exchange column, a polymer matrix column, an inorganic filler column, etc., and the embodiment of the present invention does not impose too many restrictions on this; and the gas chromatography column component can be divided into a packed chromatography column and a capillary chromatography column; the stationary phase in the gas chromatography column component may include a non-polar molecular stationary phase and a polar molecular stationary phase, and the embodiment of the present invention does not impose too many restrictions on this.

[0052] The detector component is used to receive the carrier gas flow containing the separated components coming out of the chromatographic column and pass through the detector to generate a signal. It can include a thermal conductivity detector (TCD, Thermal coductivity detector), a hydrogen flame ionization detector (FID, Flame ionization detector), an electron capture detector (ECD, Electron Capture Detector) and a flame photometric detector (FPD, Flame photometric detector) and many other different types. The embodiment of the present invention does not impose too many restrictions on this; further applied to the embodiment of the present invention,

[0053] Corresponding to the modular chromatographic measurement device, the embodiment of the present invention further discloses a modular chromatographic measurement system, which includes a plurality of different option information, such as Figure 2 As shown, different measurement methods can be combined according to the option information to obtain the final measurement result, which solves the problem that the existing chromatographic test method steps are very complicated, greatly simplifies the operation steps, and improves the selectivity of chromatographic measurement.

[0054] The modular chromatographic measurement system can be run on the data processing component. The display interface of the modular chromatographic measurement system is as follows: Figure 2 As shown, it may include multiple preprocessing option information, column system option information, and detection mode option information, such as preprocessing option information 1, preprocessing option information 2, preprocessing option information 3, and preprocessing option information 4; such as column system option information 1, column system option information 2, column system option information 3, and column system option information 4; such as detection mode option information 1, detection mode option information 2, detection mode option information 3, and detection mode option information 4.

[0055] The data processing component may include various terminals. The embodiment of the present invention does not limit the specific type of the terminal. The operating system of the terminal may include Android, Harmony OS, IOS, Windows Phone, Windows, etc., and the present invention does not impose too many restrictions on this.

[0056] In the embodiment of the present invention, the online chromatogram database may be arranged on a server, and the server is connected to a terminal of the data processing component. The online chromatogram database may store chromatogram characteristic information, that is, category chromatogram data results.

[0057] Step 102, obtaining pretreatment option information, column system option information, and detection method option information according to the approximate substance name information;

[0058] Furthermore, the preprocessing option information refers to option information corresponding to the preprocessing method of the mixture to be measured. The preprocessing method may include adsorption, analysis, extraction, concentration, dilution, purification, derivatization and other methods, and the embodiments of the present invention do not impose excessive restrictions on this; the column system option information refers to option information corresponding to the chromatographic column type, and the detection method option information refers to option information corresponding to the detection method. Specifically, the detection method may include any one of flame photometry detection, thermal conductivity detection, nitrogen-phosphorus detection and electron capture detection.

[0059] In an embodiment of the present invention, it is also necessary to pre-set a mapping relationship between the experimental conditions and the above-mentioned option information. The experimental conditions may include chromatographic column incubator temperature, humidity, carrier gas flow rate, detector temperature, injection volume and injection time, equipment environment temperature and equipment environment humidity, etc. The embodiment of the present invention does not impose excessive restrictions on this, that is, after the user clicks on all option information of the measurement process, the corresponding experimental condition setting can be completed. In actual application to the embodiment of the present invention, the corresponding experimental conditions can be pre-set according to the option information selected by the user, and the corresponding experimental conditions can be automatically matched, which reduces the steps of setting the experimental conditions, improves the degree of automation of the equipment, and improves the chromatographic detection method suitable for ordinary users.

[0060] It should be noted that the hardware connection modes of the above-mentioned various carrier gas source components, injection port components, chromatographic column components, and detector components can be controlled and switched according to the option information selected by the user, and the embodiment of the present invention does not impose too many restrictions on this.

[0061] In the embodiment of the present invention, after obtaining the approximate substance name information, a variety of pre-processing option information, column system option information, and detection method option information can be matched according to the approximate substance name information for the user to choose. For example, if the approximate substance name information is a certain gas information, the corresponding pre-processing option, gas phase column system, detection method, etc. are matched and displayed as follows. Figure 2 The screen interface is shown.

[0062] Step 103, receiving selection information for the pre-processing option information, the column system option information, and the detection mode option information, and controlling the device to perform corresponding gas chromatography or liquid chromatography measurement operations to obtain corresponding first chromatography data results;

[0063] In an embodiment of the present invention, when the user clicks on the corresponding option information, the terminal can receive the selection information for the preprocessing option information, column system option information, and detection method option information to control the device to perform corresponding gas chromatography or liquid chromatography measurement operations to obtain the corresponding first chromatography data results.

[0064] In a preferred embodiment of the embodiments of the present invention, the method also includes: displaying the preprocessing option information, column system option information, and detection method option information; receiving click information for the preprocessing option information, column system option information, and detection method option information, and controlling the device to perform corresponding gas chromatography or liquid chromatography measurement operations according to the click information to obtain a corresponding second chromatography data result.

[0065] In actual applications, the system can directly display all the above-mentioned preprocessing option information, column system option information, detection method option information and other information without going through the step of matching options with approximate substance name information. It can directly receive the user's click information for all the above-mentioned preprocessing option information, column system option information, and detection method option information, and perform corresponding gas chromatography or liquid chromatography measurement operations based on it to obtain the corresponding second chromatography data results, providing another operation method.

[0066] Step 104: calibrate the first chromatogram data result by using the category chromatogram data result of the online chromatogram database to obtain a calibrated chromatogram data result.

[0067] After obtaining the first chromatogram data result, it is also necessary to calibrate the first chromatogram data result through the category chromatogram data result of the online chromatogram database to obtain a calibrated chromatogram data result, and output the calibrated chromatogram data result.

[0068] Specifically, the first chromatographic data result is calibrated through the category chromatographic data result of the online chromatographic database to obtain the calibrated chromatographic data result, including: identifying a specific abnormal peak in the first chromatographic data result; obtaining a time parameter corresponding to the specific abnormal peak; extracting peak height data corresponding to the time parameter in the category chromatographic data result, replacing the specific abnormal peak with the peak height data, and obtaining the calibrated chromatographic data result.

[0069] In an embodiment of the present invention, specific compound information corresponding to the first chromatographic data result can be identified, and then the corresponding peak height and peak width data can be extracted from the category chromatographic data result of the line chromatogram database based on the specific compound information, and the specific abnormal peak in the first chromatographic data result can be identified based on the peak height and peak width data; the time parameter corresponding to the specific abnormal peak, that is, the horizontal coordinate on the image is obtained; the peak height data corresponding to the time parameter in the category chromatographic data result is extracted, and the peak height data is used to replace the specific abnormal peak to obtain a calibrated chromatographic data result, thereby realizing automatic calibration of chromatographic data and improving the degree of automation of the equipment.

[0070] In an embodiment of the present invention, the method further comprises: matching the category chromatographic data results of the online chromatographic database by fuzzy clustering according to the specific compound information.

[0071] This category of chromatographic data results refers to chromatographic characteristic information such as peak height and peak width data corresponding to each compound. In addition, this category of chromatographic data results may also include chromatographic characteristic information such as retention time, adjusted retention time, retention volume, adjusted retention volume, etc. The embodiment of the present invention does not impose too many restrictions on this.

[0072] Specifically applied to the embodiment of the present invention, the classification chromatographic data results matched to the online chromatographic database by fuzzy clustering according to the specific compound information include:

[0073] Converting the original chromatographic data of the online chromatographic database into matrix data, and selecting an initial clustering center according to the matrix data;

[0074] Performing cluster analysis on the initial cluster center through the indicator weight vector to obtain a cluster center matrix and a classification matrix;

[0075] The cluster centers are merged according to the cluster center matrix and the classification matrix to obtain the category chromatogram data results.

[0076] In the embodiment of the present invention, the original chromatographic data is the signal and time image information corresponding to each compound, and cluster analysis is required for the original chromatographic data to obtain the chromatographic characteristic information of each compound. Specifically, the voltage data and time parameters in the original chromatographic data of multiple compounds are converted into matrix data, as shown in the following Table 1;

[0077] Time 1 Time 2 Time 3 Time 4 Time 5 Voltage 1 D11 D12 D13 D14 D15 Voltage 2 D21 D22 D23 D24 D25 Voltage 3 D31 D32 D33 D34 D35 Voltage 4 D41 D42 D43 D44 D45 Voltage 5 D51 D52 D53 D54 D55

[0078] Table 1: Voltage data and time parameters The matrix data M after voltage data and time parameters are converted is as follows:

[0079]

[0080] Further, the initial cluster center is selected according to the matrix data; cluster analysis is performed on the initial cluster center through the index weight vector to obtain a cluster center matrix and a classification matrix; the cluster centers are decomposed and merged according to the cluster center matrix and the classification matrix to obtain characteristic peak categories (group names of compounds) and corresponding peak heights (i.e., voltages of the ordinate of the image), and other category chromatographic data results can also be obtained; in the embodiment of the present invention, the peak height ratio of a certain compound above a first threshold value can be set as a decomposition parameter, and the peak height ratio of a certain compound below a second threshold value can be set as a merging parameter, which can improve the classification accuracy of the clustering model. It should be noted that the first threshold value and the second threshold value can be any parameters set by technicians in this field according to actual conditions, and the embodiment of the present invention does not impose too many restrictions on this;

[0081] Furthermore, the indicator weight vector w can be expressed as follows:

[0082]

[0083] Wherein, D represents the element of the matrix data M, n represents the number of matrix data rows, i=1,2,3·······n, m represents the number of matrix data columns, j=1,2,3·······m, and Dj represents the average value of the j-column of matrix data elements, which realizes the acquisition of effective classification information of compound groups and improves the accuracy of chromatographic data.

[0084] In an embodiment of the present invention, the chromatographic data processing method of the online chromatographic database includes: obtaining approximate substance name information; obtaining preprocessing option information, column system option information, and detection method option information according to the approximate substance name information; receiving selection information for the preprocessing option information, column system option information, and detection method option information, and controlling the device to perform corresponding gas chromatography or liquid chromatography measurement operations to obtain a corresponding first chromatographic data result; calibrating the first chromatographic data result through the category chromatographic data result of the online chromatographic database to obtain a calibrated chromatographic data result; and obtaining pre-set corresponding experimental conditions according to the option information selected by the user, and automatically matching the corresponding experimental conditions, thereby reducing the steps for setting the experimental conditions, improving the degree of automation of the device, and improving the chromatographic detection method suitable for ordinary users, solving the problem that the steps of the existing chromatographic testing method are very complicated, greatly simplifying the operation steps, and improving the selectivity of chromatographic measurement.

[0085] It should be noted that, for the method embodiments, for the sake of simplicity, they are all described as a series of action combinations, but those skilled in the art should know that this embodiment is not limited by the order of the actions described, because according to this embodiment, some steps can be performed in other orders or simultaneously. Secondly, those skilled in the art should also know that the embodiments described in the specification are all preferred embodiments, and the actions involved are not necessarily required by this embodiment.

[0086] Reference Figure 3 , shows a structural block diagram of a chromatographic data processing device embodiment of an online chromatographic database of this embodiment, which may specifically include the following modules:

[0087] The first acquisition module 301 is used to acquire the approximate substance name information;

[0088] The second acquisition module 302 is used to acquire pre-processing option information, column system option information, and detection method option information according to the approximate substance name information;

[0089] The chromatographic measurement operation module 303 is used to receive the selection information for the pre-processing option information, the column system option information, and the detection mode option information, and control the device to perform the corresponding gas chromatography or liquid chromatography measurement operation to obtain the corresponding first chromatographic data result;

[0090] The calibration module 304 is used to calibrate the first chromatogram data result by using the category chromatogram data result of the online chromatogram database to obtain a calibrated chromatogram data result.

[0091] Preferably, the device further comprises:

[0092] A display module, used to display the pretreatment option information, column system option information, and detection method option information;

[0093] The receiving module is used to receive the selection information for the pretreatment option information, the column system option information, and the detection method option information, and the control device performs corresponding gas chromatography or liquid chromatography measurement operations according to the selection information to obtain the corresponding second chromatography data results.

[0094] Preferably, the calibration module comprises:

[0095] An identification submodule, used for identifying specific abnormal peaks in the first chromatographic data result;

[0096] An acquisition submodule, used to acquire the time parameter corresponding to the specific abnormal peak;

[0097] The extraction submodule is used to extract the peak height data corresponding to the time parameter in the category chromatographic data result, and replace the specific abnormal peak with the peak height data to obtain the calibrated chromatographic data result.

[0098] Preferably, the device further comprises:

[0099] The matching module is used to match the specific compound information to the category chromatographic data results of the online chromatographic database through fuzzy clustering.

[0100] Preferably, the matching module comprises:

[0101] A conversion submodule, used for converting the original chromatographic data of the online chromatographic database into matrix data, and selecting a starting cluster center according to the matrix data;

[0102] A cluster analysis submodule, used to perform cluster analysis on the initial cluster center through the indicator weight vector to obtain a cluster center matrix and a classification matrix;

[0103] The merging submodule is used to merge the cluster centers according to the cluster center matrix and the classification matrix to obtain the category chromatogram data results.

[0104] As for the device embodiment, since it is basically similar to the method embodiment, the description is relatively simple, and the relevant parts can be referred to the partial description of the method embodiment.

[0105] The specific definition of the chromatographic data processing device of the online chromatographic database can be found in the definition of the chromatographic data processing method of the online chromatographic database above, which will not be repeated here. Each module in the above-mentioned chromatographic data processing device of the online chromatographic database can be implemented in whole or in part by software, hardware and a combination thereof. The above-mentioned modules can be embedded in or independent of the processor in the computer device in the form of hardware, or can be stored in the memory of the computer device in the form of software, so that the processor can call and execute the operations corresponding to the above modules.

[0106] The chromatogram data processing device for an online chromatogram database provided above can be used to execute the chromatogram data processing method for an online chromatogram database provided in any of the above embodiments, and has corresponding functions and beneficial effects.

[0107] In one embodiment, a computer device is provided. The computer device may be a terminal, and its internal structure diagram may be as follows: Figure 4 As shown. The computer device includes a processor, a memory, a network interface, a display screen and an input device connected through a system bus. Among them, the processor of the computer device is used to provide computing and control capabilities. The memory of the computer device includes a non-volatile storage medium and an internal memory. The non-volatile storage medium stores an operating system and a computer program. The internal memory provides an environment for the operation of the operating system and the computer program in the non-volatile storage medium. The network interface of the computer device is used to communicate with an external terminal through a network connection. When the computer program is executed by the processor, a method for simulating daylighting is implemented. The display screen of the computer device can be a liquid crystal display screen or an electronic ink display screen, and the input device of the computer device can be a touch layer covering the display screen, or a button, trackball or touchpad set on the computer device housing, or an external keyboard, touchpad or mouse, etc.

[0108] Those skilled in the art will understand that Figure 4 The structure shown in the figure is only a block diagram of a part of the structure related to the solution of the present application, and does not constitute a limitation on the computer device to which the solution of the present application is applied. The specific computer device may include more or fewer components than those shown in the figure, or combine certain components, or have a different arrangement of components.

[0109] In one embodiment, a computer device is provided, including a memory and a processor, wherein a computer program is stored in the memory, and when the processor executes the computer program, the following steps are implemented:

[0110] Get similar substance name information;

[0111] Acquire pretreatment option information, column system option information, and detection method option information according to the approximate substance name information;

[0112] Receiving selection information for the pre-processing option information, the column system option information, and the detection mode option information, and controlling the device to perform corresponding gas chromatography or liquid chromatography measurement operations to obtain corresponding first chromatography data results;

[0113] The first chromatogram data result is calibrated by the category chromatogram data result of the online chromatogram database to obtain a calibrated chromatogram data result.

[0114] Preferably, the method further comprises:

[0115] Displaying the pretreatment option information, column system option information, and detection method option information;

[0116] The control device receives the selection information for the pre-processing option information, the column system option information, and the detection mode option information, and performs corresponding gas chromatography or liquid chromatography measurement operations according to the selection information to obtain corresponding second chromatography data results.

[0117] Preferably, calibrating the first chromatographic data result by using the category chromatographic data result of an online chromatographic database to obtain the calibrated chromatographic data result comprises:

[0118] identifying specific abnormal peaks in the first chromatographic data result;

[0119] Obtaining a time parameter corresponding to the specific abnormal peak;

[0120] The peak height data corresponding to the time parameter in the category chromatographic data result is extracted, and the specific abnormal peak is replaced by the peak height data to obtain a calibrated chromatographic data result.

[0121] Preferably, the method further comprises:

[0122] According to the specific compound information, the category chromatographic data results of the online chromatographic database are matched by fuzzy clustering.

[0123] Preferably, the classification chromatographic data results matched to the online chromatographic database by fuzzy clustering according to the specific compound information include:

[0124] Converting the original chromatographic data of the online chromatographic database into matrix data, and selecting an initial clustering center according to the matrix data;

[0125] Performing cluster analysis on the initial cluster center through the indicator weight vector to obtain a cluster center matrix and a classification matrix;

[0126] The cluster centers are merged according to the cluster center matrix and the classification matrix to obtain the category chromatogram data results.

[0127] In one embodiment, a computer-readable storage medium is provided, on which a computer program is stored, and when the computer program is executed by a processor, the following steps are implemented:

[0128] Get similar substance name information;

[0129] Acquire pretreatment option information, column system option information, and detection method option information according to the approximate substance name information;

[0130] Receiving selection information for the pre-processing option information, the column system option information, and the detection mode option information, and controlling the device to perform corresponding gas chromatography or liquid chromatography measurement operations to obtain corresponding first chromatography data results;

[0131] The first chromatogram data result is calibrated by the category chromatogram data result of the online chromatogram database to obtain a calibrated chromatogram data result.

[0132] Preferably, the method further comprises:

[0133] Displaying the pretreatment option information, column system option information, and detection method option information;

[0134] The control device receives the selection information for the pre-processing option information, the column system option information, and the detection mode option information, and performs corresponding gas chromatography or liquid chromatography measurement operations according to the selection information to obtain corresponding second chromatography data results.

[0135] Preferably, calibrating the first chromatographic data result by using the category chromatographic data result of an online chromatographic database to obtain the calibrated chromatographic data result comprises:

[0136] identifying specific abnormal peaks in the first chromatographic data result;

[0137] Obtaining a time parameter corresponding to the specific abnormal peak;

[0138] The peak height data corresponding to the time parameter in the category chromatographic data result is extracted, and the specific abnormal peak is replaced by the peak height data to obtain a calibrated chromatographic data result.

[0139] Preferably, the method further comprises:

[0140] According to the specific compound information, the category chromatographic data results of the online chromatographic database are matched by fuzzy clustering.

[0141] Preferably, the classification chromatographic data results matched to the online chromatographic database by fuzzy clustering according to the specific compound information include:

[0142] Converting the original chromatographic data of the online chromatographic database into matrix data, and selecting an initial clustering center according to the matrix data;

[0143] Performing cluster analysis on the initial cluster center through the indicator weight vector to obtain a cluster center matrix and a classification matrix;

[0144] The cluster centers are merged according to the cluster center matrix and the classification matrix to obtain the category chromatogram data results.

[0145] Those skilled in the art can understand that all or part of the processes in the above-mentioned embodiment methods can be completed by instructing the relevant hardware through a computer program, and the computer program can be stored in a non-volatile computer-readable storage medium. When the computer program is executed, it can include the processes of the embodiments of the above-mentioned methods. Among them, any reference to memory, storage, database or other media used in the embodiments provided in this application can include non-volatile and / or volatile memory. Non-volatile memory can include read-only memory (ROM), programmable ROM (PROM), electrically programmable ROM (EPROM), electrically erasable programmable ROM (EEPROM) or flash memory. Volatile memory can include random access memory (RAM) or external cache memory. As an illustration and not limitation, RAM is available in many forms, such as static RAM (SRAM), dynamic RAM (DRAM), synchronous DRAM (SDRAM), double data rate SDRAM (DDRSDRAM), enhanced SDRAM (ESDRAM), synchronous link (Synchlink) DRAM (SLDRAM), memory bus (Rambus) direct RAM (RDRAM), direct memory bus dynamic RAM (DRDRAM), and memory bus dynamic RAM (RDRAM).

[0146] The various embodiments in this specification are described in a progressive manner, and each embodiment focuses on the differences from other embodiments. The same or similar parts between the various embodiments can be referenced to each other.

[0147] Those skilled in the art will appreciate that the embodiments of the present embodiment may be provided as methods, devices, or computer program products. Therefore, the present embodiment may take the form of a complete hardware embodiment, a complete software embodiment, or an embodiment combining software and hardware. Moreover, the present embodiment may take the form of a computer program product implemented on one or more computer-usable storage media (including but not limited to disk storage, CD-ROM, optical storage, etc.) containing computer-usable program codes.

[0148] The present embodiment is described with reference to the flowchart and / or block diagram of the apparatus, terminal device (system), and computer program product according to the present embodiment. It should be understood that each process and / or block in the flowchart and / or block diagram, as well as the combination of the processes and / or blocks in the flowchart and / or block diagram, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, an embedded processor, or other programmable data processing terminal device to generate a machine, so that the instructions executed by the processor of the computer or other programmable data processing terminal device generate instructions for implementing the processes in the flowchart and / or block diagram. Figure 1 A process or multiple processes and / or boxes Figure 1 A device that provides the functions specified in a block or multiple blocks.

[0149] These computer program instructions may also be stored in a computer-readable memory capable of directing a computer or other programmable data processing terminal device to operate in a specific manner, so that the instructions stored in the computer-readable memory produce a manufactured product including an instruction method, which is implemented in the process Figure 1 A process or multiple processes and / or boxes Figure 1 A function specified in one or more boxes.

[0150] These computer program instructions can also be loaded onto a computer or other programmable data processing terminal device so that a series of operating steps are executed on the computer or other programmable terminal device to produce a computer-implemented process, thereby providing instructions for executing on the computer or other programmable terminal device to implement the process. Figure 1 A process or multiple processes and / or boxes Figure 1 The steps for the functions specified in one or more boxes.

[0151] Although the preferred embodiment of the present embodiment has been described, other changes and modifications may be made to these embodiments once those skilled in the art have learned the basic creative concept. Therefore, the appended claims are intended to be interpreted as including the preferred embodiment and all changes and modifications falling within the scope of the present embodiment.

[0152] Finally, it should be noted that, in this article, relational terms such as first and second, etc. are only used to distinguish one entity or operation from another entity or operation, and do not necessarily require or imply any such actual relationship or order between these entities or operations. Moreover, the terms "include", "comprise" or any other variants thereof are intended to cover non-exclusive inclusion, so that a process, device, article or terminal device including a series of elements includes not only those elements, but also other elements not explicitly listed, or also includes elements inherent to such process, device, article or terminal device. In the absence of further restrictions, the elements defined by the sentence "comprise a..." do not exclude the existence of other identical elements in the process, device, article or terminal device including the elements.

[0153] The above is a detailed introduction to a chromatographic data processing method for an online chromatographic database, a chromatographic data processing device for an online chromatographic database, a computer device and a storage medium provided by the present invention. Specific examples are used herein to illustrate the principle and implementation mode of the present invention. The description of the above embodiments is only used to help understand the method of the present invention and its core idea. At the same time, for a person skilled in the art, according to the idea of ​​the present invention, there will be changes in the specific implementation mode and the scope of application. In summary, the content of this specification should not be understood as a limitation on the present invention.

Claims

1. A chromatographic data processing method for an online chromatographic database, characterized in that: include: Get similar substance name information; Acquire pretreatment option information, column system option information, and detection method option information according to the approximate substance name information; Receiving selection information for the pre-processing option information, the column system option information, and the detection mode option information, and controlling the device to perform corresponding gas chromatography or liquid chromatography measurement operations to obtain corresponding first chromatography data results; The first chromatographic data result is calibrated by the category chromatographic data result of the online chromatographic database to obtain a calibrated chromatographic data result.

2. The method according to claim 1, characterized in that The method further comprises: Displaying the pretreatment option information, column system option information, and detection method option information; The control device receives the selection information for the pre-processing option information, the column system option information, and the detection mode option information, and performs corresponding gas chromatography or liquid chromatography measurement operations according to the selection information to obtain corresponding second chromatography data results.

3. The method according to claim 1, characterized in that The step of calibrating the first chromatographic data result by using the category chromatographic data result of the online chromatographic database to obtain the calibrated chromatographic data result includes: identifying specific abnormal peaks in the first chromatographic data result; Obtaining a time parameter corresponding to the specific abnormal peak; The peak height data corresponding to the time parameter in the category chromatographic data result is extracted, and the specific abnormal peak is replaced by the peak height data to obtain a calibrated chromatographic data result.

4. The method according to claim 3, characterized in that The method further comprises: According to the specific compound information, the category chromatographic data results of the online chromatographic database are matched by fuzzy clustering.

5. The method according to claim 4, characterized in that The classification chromatographic data results matched to the online chromatographic database by fuzzy clustering according to the specific compound information include: Converting the original chromatographic data of the online chromatographic database into matrix data, and selecting an initial clustering center according to the matrix data; Performing cluster analysis on the initial cluster center through the indicator weight vector to obtain a cluster center matrix and a classification matrix; The cluster centers are merged according to the cluster center matrix and the classification matrix to obtain the category chromatogram data results.

6. A chromatographic data processing device for an online chromatographic database, characterized in that: include: The first acquisition module is used to obtain the approximate substance name information; A second acquisition module is used to acquire pretreatment option information, column system option information, and detection method option information according to the approximate substance name information; A chromatographic measurement operation module, used for receiving selection information for the pre-processing option information, the column system option information, and the detection mode option information, and controlling the device to perform corresponding gas chromatography or liquid chromatography measurement operations to obtain corresponding first chromatographic data results; The calibration module is used to calibrate the first chromatogram data result by using the category chromatogram data result of the online chromatogram database to obtain the calibrated chromatogram data result.

7. The device according to claim 6, characterized in that The device also includes: A display module, used to display the pretreatment option information, column system option information, and detection method option information; The receiving module is used to receive the selection information for the pretreatment option information, the column system option information, and the detection method option information, and the control device performs corresponding gas chromatography or liquid chromatography measurement operations according to the selection information to obtain the corresponding second chromatography data results.

8. The device according to claim 6, characterized in that The calibration module comprises: An identification submodule, used for identifying specific abnormal peaks in the first chromatographic data result; An acquisition submodule, used to acquire the time parameter corresponding to the specific abnormal peak; The extraction submodule is used to extract the peak height data corresponding to the time parameter in the category chromatographic data result, and replace the specific abnormal peak with the peak height data to obtain the calibrated chromatographic data result.

9. A computer device comprising a memory and a processor, wherein the memory stores a computer program, wherein: When the processor executes the computer program, the steps of the chromatographic data processing method of the online chromatographic database according to any one of claims 1 to 5 are implemented.

10. A computer-readable storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, the steps of the chromatographic data processing method of the online chromatographic database according to any one of claims 1 to 5 are implemented.

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