Quantitative analysis method and device for mixture, chromatograph and storage medium

Abstract

The invention discloses a quantitative analysis method and device for a mixture, a chromatograph and a storage medium. The method comprises the following steps: acquiring standard mapping information corresponding to a mixture to be analyzed and chromatographic test parameter information corresponding to the standard mapping information; performing a chromatographic test on the to-be-analyzed mixture by using the chromatographic test parameter information corresponding to the standard mapping information to obtain chromatographic data corresponding to the to-be-analyzed mixture; based on the standard mapping information and the chromatographic data corresponding to the to-be-analyzed mixture, determining the concentration value of each component in the to-be-analyzed mixture; wherein the standard mapping information is first mapping information in which the linearity index value is greater than the linearity threshold value and the required chromatographic test duration is shortest in the first mapping information representing the peak area and the concentration; the first mapping information is obtained by performing chromatographic testing on standard test samples of the mixture to be analyzed, which have the same components. By adopting the scheme, the quantitative analysis time of the mixture can be shortened.

Description

Technical Field

[0001] This invention relates to the field of quantitative analysis technology, specifically to a method, apparatus, chromatograph, and storage medium for quantitative analysis of mixtures. Background Technology

[0002] In the fields of pharmaceuticals, food, environment, and chemicals, quantitative analysis of mixtures is often required to determine the content of each component. The results of quantitative analysis of mixtures directly determine product quality, safety, and performance. Therefore, accurate quantitative analysis of target components in mixtures is a core step in achieving product quality control, process optimization, and compliance testing.

[0003] However, existing methods for quantitative analysis of mixtures require excessively long analysis times, making it difficult to meet the demands of high-throughput automated testing. Summary of the Invention

[0004] The problem this invention aims to solve is: how to shorten the time required for quantitative analysis of mixtures.

[0005] To address the above problems, embodiments of the present invention provide a method for quantitative analysis of mixtures, the method comprising: Obtain the standard mapping information corresponding to the mixture to be analyzed and the chromatographic test parameter information corresponding to the standard mapping information; Using the chromatographic test parameter information corresponding to the standard mapping information, the mixture to be analyzed is subjected to chromatographic testing to obtain the chromatographic data corresponding to the mixture to be analyzed; Based on the standard mapping information and chromatographic data corresponding to the mixture to be analyzed, the concentration values ​​of each component in the mixture to be analyzed are determined; The standard mapping information is the first mapping information that characterizes the relationship between peak area and concentration, where the linearity index value is greater than the linearity threshold and the required chromatographic test time is the shortest. The first mapping information is obtained by performing chromatographic tests on standard test samples with the same components as the mixture to be analyzed.

[0006] In one possible embodiment, determining the concentration values ​​of each component in the mixture to be analyzed based on the standard mapping information and chromatographic data corresponding to the mixture to be analyzed includes: Determine the peak area of ​​each component in the mixture to be analyzed; The peak areas of each component in the mixture to be analyzed are matched with the standard mapping information corresponding to each component of the test sample to determine the concentration value of each component in the mixture to be analyzed.

[0007] In one possible embodiment, determining the peak area of ​​each component in the mixture to be analyzed includes: When there is peak overlap in the chromatographic data of the mixture to be analyzed, the overlapping peak mathematical peak separation processing is performed on the chromatographic peaks corresponding to each component in the chromatographic data of the mixture to be analyzed to obtain the peak area of ​​each component in the mixture to be analyzed.

[0008] In one possible embodiment, the overlapping peak mathematical peak separation processing includes at least one of the following: mathematical fitting, peak separation fitting, and deconvolution processing.

[0009] In one possible embodiment, the standard mapping information is obtained using the following method: Collect the current set of standard test samples and perform quantitative analysis to obtain the first mapping information characterizing the relationship between peak area and concentration. If the linearity index value of the currently obtained first mapping information is greater than the linearity threshold, shorten the chromatographic test time based on the chromatographic test time corresponding to the currently obtained first mapping information, and re-collect the next set of standard test samples for quantitative analysis until the first mapping information with the shortest chromatographic test time is obtained, which is then used as the standard mapping information.

[0010] In one possible embodiment, the current group of standard test samples is collected and quantitatively analyzed to obtain first mapping information characterizing the peak area and concentration, including: If all chromatographic peaks corresponding to each component of the current group of standard test samples are fully eluted, collect the chromatographic data of the current group of standard test samples and calculate the peak area corresponding to each component. Based on the peak area corresponding to each component, a first mapping information characterizing the relationship between peak area and concentration is established.

[0011] In one possible embodiment, the linearity index is the square of the correlation coefficient, and the linearity threshold ranges from [99%, 100%].

[0012] This invention also provides a quantitative analysis device for mixtures, the device comprising: The acquisition unit is adapted to acquire standard mapping information corresponding to the mixture to be analyzed and chromatographic test parameter information corresponding to the standard mapping information; The testing unit is adapted to perform chromatographic testing on the mixture to be analyzed using the chromatographic test parameter information corresponding to the standard mapping information, so as to obtain the chromatographic data corresponding to the mixture to be analyzed. A quantitative unit is adapted to determine the concentration value of each component in the mixture to be analyzed based on the standard mapping information and chromatographic data corresponding to the mixture to be analyzed; The standard mapping information is the first mapping information that characterizes the relationship between peak area and concentration, where the linearity index value is greater than the linearity threshold and the required chromatographic test time is the shortest. The first mapping information is obtained by performing chromatographic tests on standard test samples with the same components as the mixture to be analyzed.

[0013] This invention also provides a chromatograph, which includes the above-described mixture quantitative analysis device.

[0014] This invention also provides a computer-readable storage medium having a computer program stored thereon, the computer program being executed by a processor to implement the steps of any of the methods described above.

[0015] Compared with the prior art, the technical solution of the embodiments of the present invention has the following advantages: By applying the scheme of this invention, the first mapping information that represents the relationship between peak area and concentration, with a linearity index value greater than the linearity threshold and the shortest required chromatographic test time, is used as the standard mapping information. Since this standard mapping information not only meets the requirements of quantitative analysis in terms of linearity index value, but also has the shortest required chromatographic test time, the time for chromatographic testing of the mixture to be analyzed can be shortened, thereby enabling rapid acquisition of quantitative analysis results of the mixture, effectively improving the efficiency of quantitative analysis, and better meeting the needs of high-throughput automated testing. Attached Figure Description

[0016] Figure 1 This is a flowchart of a mixture quantitative analysis method according to an embodiment of the present invention; Figure 2 This is a schematic diagram of a standard mapping relationship in an embodiment of the present invention; Figure 3 This is a schematic diagram of another standard mapping relationship in an embodiment of the present invention; Figure 4 This is a schematic diagram of the partial chromatogram of the mixture in the interval of 1.3 min to 1.5 min; Figure 5 This is a flowchart of a method for obtaining standard mapping information according to an embodiment of the present invention; Figure 6 This is a schematic diagram of the structure of a mixture quantitative analysis device according to an embodiment of the present invention. Detailed Implementation

[0017] Existing methods for quantitative analysis of mixtures primarily aim to achieve baseline separation or high resolution. By adjusting parameters such as the column temperature program of gas chromatography (GC), the carrier gas linear velocity, or the gradient, flow rate, and injection conditions of high-performance liquid chromatography (HPLC / UPLC), the separation effect of each component can be improved, thereby reducing the integral error of chromatographic peaks and improving quantitative accuracy.

[0018] However, in multi-component systems and complex matrix samples, phenomena such as peak overlap, shoulder peaks, tailing, and baseline drift are difficult to completely avoid. To improve resolution, it is usually necessary to reduce the heating rate, gradient change rate, or extend the analysis time, which will lead to an increase in the number of test cycles and a decrease in sample throughput.

[0019] For example, a mixture containing dodecane and naphthalene was subjected to chromatographic testing with the following chromatographic test parameters: a non-polar capillary column, such as a 5% phenyl-95% dimethyl polysiloxane stationary phase column, approximately 30 m in length and approximately 0.25 mm in inner diameter; an injection port temperature of approximately 250 °C; a detector temperature of approximately 270 °C; and an inert gas as the carrier.

[0020] To achieve complete separation of components in a mixture, a resolution greater than 1.5 between adjacent chromatographic peaks is typically required. To achieve this separation requirement, it is usually necessary to adjust the chromatographic test parameters multiple times by reducing the heating rate, extending the column temperature hold time, or reducing the carrier linear velocity.

[0021] Experimental results show that when the chromatographic test time is about 15 min, dodecane and naphthalene can be well separated and can be directly quantitatively analyzed using the conventional peak area integration method.

[0022] Using 15 minutes as the analysis cycle for a single sample will significantly limit the sample processing capacity per unit time, which is not conducive to rapid feedback in high-throughput automated testing scenarios.

[0023] In high-throughput, rapidly iterating automated scenarios such as self-powered laboratories, chromatographic analysis not only performs quantitative detection but also serves as a crucial basis for closed-loop optimization and decision feedback. Therefore, method development and testing processes need to achieve rapid convergence within a limited number of experiments and support long-term unattended operation. If overlapping peaks or abnormal peak shapes occur during testing, traditional analytical strategies based on "complete separation" often require re-optimization of chromatographic test parameters or reliance on manual peak identification and integral correction, significantly reducing automated testing efficiency and closed-loop operational stability, making it difficult to meet the demands of high-throughput automated testing.

[0024] To address this problem, the present invention provides a quantitative analysis method for mixtures. This method uses the first mapping information that characterizes the relationship between peak area and concentration, where the linearity index value is greater than the linearity threshold and the required chromatographic test time is the shortest, as the standard mapping information. Then, the chromatographic test parameters corresponding to the standard mapping information are used to perform chromatographic tests on the mixture to be analyzed. This can shorten the chromatographic test time of the mixture to be analyzed and better meet the needs of high-throughput automated testing.

[0025] To make the above-mentioned objects, features and advantages of the present invention more apparent and understandable, specific embodiments of the present invention will be described in detail below with reference to the accompanying drawings.

[0026] Reference Figure 1 This invention provides a method for quantitative analysis of mixtures, which may include the following steps: Step 11: Obtain the standard mapping information corresponding to the mixture to be analyzed and the chromatographic test parameter information corresponding to the standard mapping information.

[0027] In specific implementation, the standard mapping information is the first mapping information that characterizes the relationship between peak area and concentration, where the linearity index value is greater than the linearity threshold and the required chromatographic test time is the shortest; the first mapping information is obtained by performing chromatographic tests on standard test samples with the same components as the mixture to be analyzed.

[0028] In other words, a standard test sample with the same components as the mixture to be analyzed can be pre-analyzed quantitatively to obtain the first mapping information with a linearity index value greater than the linearity threshold and the shortest required quantitative analysis time, which serves as the standard mapping information. The mixture to be analyzed and the standard test sample have the same components; for example, if the mixture to be analyzed consists of component A and component B, then the standard test sample also consists of component A and component B. However, the concentrations of each component in the standard test sample are known and may be the same as or different from the concentrations of each component in the mixture to be analyzed.

[0029] In some embodiments, the standard mapping information can be represented by a standard mapping curve. The first mapping information can be represented by a first mapping curve. Both the standard mapping curve and the first mapping curve are curves showing the change in peak area with concentration. The standard mapping curve is the first mapping curve with the linearity index value greater than the linearity threshold and the shortest required quantitative analysis time.

[0030] In other embodiments, the standard mapping information and the first mapping information can also be represented in other ways, such as through mathematical formulas, tables, etc. It is understood that the method used for representation does not constitute a limitation of the present invention, as long as it can characterize the mapping information between peak area and concentration.

[0031] In one embodiment, the linearity index can be residual, linear range, etc. The linearity index indicates whether the peak area and concentration of the target component exhibit a good linear relationship within a certain concentration range. When the linearity index is greater than the linearity threshold, the chromatographic test parameters corresponding to the standard mapping curve are considered to meet the quantitative analysis requirements; otherwise, the chromatographic test parameters corresponding to the standard mapping curve are considered not to meet the quantitative analysis requirements. The linearity threshold can be set according to a specific linearity index.

[0032] Preferably, the linearity index can be the square of the correlation coefficient (R²). 2 The better the linearity of the standard mapping curve, the better the R². 2 The closer the value of R² is to 1, the further away it is from 1. When R² is not lower than the set linearity threshold, the linearity is considered to meet the requirements.

[0033] In some embodiments, when the linearity index is R 2 When setting the linearity threshold, the range of values ​​can be set to [99%, 100%]. Preferably, the linearity threshold is set to 99.9%. This ensures the reliability of the quantitative analysis.

[0034] For example, if the mixture to be analyzed is a mixed solution containing dodecane and naphthalene, then the standard mapping curve corresponding to dodecane can be obtained as follows: Figure 2 As shown by the red dashed line, the standard mapping curve for naphthalene can be seen as follows: Figure 3 As shown by the red dashed line in the middle. Figure 2 In the diagram, the horizontal axis represents the concentration of dodecane, C. 十二烷 The vertical axis represents the peak area of ​​dodecane. Figure 3 In the diagram, the horizontal axis represents the concentration of naphthalene, C. 萘 The vertical axis represents the peak area of ​​naphthalene. Figure 2 and Figure 3 The standard mapping curves shown can all have a linearity index of R², and the corresponding linearity threshold value is 99.9%.

[0035] In practice, the chromatographic test parameter information corresponding to the standard mapping information includes the quantitative analysis time and other chromatographic test parameters. These other chromatographic test parameters refer to all chromatographic test parameters other than the quantitative analysis time during the operation of the chromatograph.

[0036] For example, when the mixture to be analyzed is a gas, other chromatographic test parameters in gas chromatography analysis may include: column length and inner diameter, injection port temperature, detector temperature, linear velocity, column temperature program configuration parameters, and carrier gas, etc.

[0037] When the mixture to be analyzed is a liquid, other chromatographic test parameters in the corresponding liquid chromatography analysis may include: mobile phase related parameters (such as mobile phase pH value, ionic strength, buffer salt concentration, etc.), column length and inner diameter, injection port temperature, detector temperature, flow rate, etc.

[0038] Step 12: Using the chromatographic test parameter information corresponding to the standard mapping information, perform chromatographic testing on the mixture to be analyzed to obtain the chromatographic data corresponding to the mixture to be analyzed.

[0039] Specifically, the mixture to be analyzed can be placed in the chromatographic column of a chromatograph. Within the column, the mixture interacts with the stationary phase through adsorption, partitioning, and ion exchange, resulting in the sequential separation of different components due to differences in retention behavior. The separated components then sequentially enter a detector, which converts the component concentration or mass into an electrical signal. The chromatograph records the changes in this signal over time, generating a chromatogram. Each component is represented by a chromatographic peak in the chromatogram, and quantitative analysis is performed based on the peak area.

[0040] Step 13: Based on the standard mapping information and chromatographic data corresponding to the mixture to be analyzed, determine the concentration value of each component in the mixture to be analyzed.

[0041] In practical implementation, after obtaining the chromatographic data of the mixture to be analyzed, the peak area of ​​each component in the mixture can be determined first. Then, the peak area of ​​each component in the mixture is matched with the standard mapping information corresponding to each component of the test sample to determine the concentration value of each component in the mixture. For example, it can be based on... Figure 2 The standard mapping curve shown yields a peak area of ​​6.0. 10 5 The corresponding concentration value of dodecane at that time.

[0042] In some embodiments, there may be partially overlapping chromatographic peaks in the collected chromatographic data. In this case, overlapping peak mathematical peak separation processing can be performed on the chromatographic peaks corresponding to each component in the chromatographic data of the mixture to be analyzed to obtain the peak area of ​​each component in the mixture to be analyzed.

[0043] In practice, overlapping peak mathematical peak separation is performed on the chromatographic peaks corresponding to each component in the chromatographic data of the mixture to be analyzed. That is, the peak area of ​​each chromatographic peak is obtained through mathematical analysis, without the need to adjust the chromatographic test parameters to obtain the separated chromatographic peaks. This can save the time spent on adjusting the chromatographic test parameters to separate chromatographic peaks and improve the efficiency of quantitative analysis.

[0044] Specifically, the overlapping peak mathematical peak separation processing includes, but is not limited to, mathematical fitting, peak fitting, and deconvolution processing. Mathematical fitting refers to using mathematical functions to fit and model the chromatographic peak signal to achieve accurate peak area calculation. Peak fitting refers to decomposing overlapping composite chromatographic peaks into multiple ideal chromatographic peaks corresponding to individual components using mathematical algorithms, thereby obtaining the peak area corresponding to each component. Deconvolution processing refers to using mathematical signal processing methods to decompose and restore overlapping and broadened chromatographic signals, eliminating interference and separating the true chromatographic signals corresponding to each individual component to achieve accurate quantification.

[0045] Whether it's mathematical fitting, peak fitting, or deconvolution processing, they all essentially belong to the analysis of overlapping peak signals and peak decomposition processing, aiming to achieve chromatographic peak separation through mathematical means.

[0046] Figure 4 This is a schematic diagram of a partial chromatogram of a mixture within the time interval of 1.3 min to 1.5 min. (Refer to...) Figure 4 The black solid line L1 represents the actual chromatographic signal curve. It can be seen from this black solid line L1 that the chromatographic peaks of the mixture overlap. Mathematical peak separation processing of this black solid line L1 yields a blue filling peak F1 and a green filling peak F2. The blue filling peak F1 represents the chromatographic peak of one component in the mixture, and the green filling peak F2 represents the chromatographic peak of the other component in the mixture.

[0047] By fitting the blue-filled peak F1 and the green-filled peak F2, the fitted curve L2 (i.e., ...) can be obtained. Figure 4 (Middle red dashed line). The fitting curve L2 and the black solid line L1 have a high degree of agreement, which shows that through mathematical peak separation, the chromatographic peaks of each component of the mixture can be accurately obtained, thus ensuring the accuracy of quantitative analysis.

[0048] By employing this overlapping peak mathematical peak separation processing, even when there are many components, insufficient separation, or some overlap in peak shapes, it is still possible to extract the peak area of ​​the target component and complete quantitative analysis. This reduces the dependence of complex substances on the condition of "complete separation" and improves the adaptability and practicality of quantitative analysis methods in the process of quantitative analysis of complex substances.

[0049] This improves quantitative accuracy. Furthermore, by achieving chromatographic peak separation through the aforementioned mathematical methods, there is no need to adjust chromatographic test parameters and repeat the chromatographic test, thereby further shortening the chromatographic test time and thus the quantitative analysis time, thereby improving the efficiency of quantitative analysis.

[0050] The mixture quantitative analysis method adopted in the embodiments of the present invention can minimize the chromatographic test time while meeting the linearity constraints of quantitative analysis. Compared with the quantitative analysis process that requires complete separation as a prerequisite, it can achieve rapid quantitative analysis of mixtures and is suitable for high-throughput automated testing and self-driven experimental scenarios.

[0051] This invention also provides a method for obtaining standard mapping information. The method may include: collecting the current set of standard test samples and performing quantitative analysis to obtain first mapping information characterizing the relationship between peak area and concentration; when the linearity index value of the currently obtained first mapping information is greater than the linearity threshold, shortening the chromatographic test time and adjusting the chromatographic test parameters based on the chromatographic test time corresponding to the currently obtained first mapping information, and re-collecting the next set of standard test samples for quantitative analysis until the first mapping information with the shortest chromatographic test time is obtained, which is then used as the standard mapping information.

[0052] The following is combined Figure 5 Provide a detailed description: Specifically, the method may include: Step 41: Obtain the chromatographic test parameters of the current group of standard test samples.

[0053] For initial testing, standard chromatographic parameters can be selected. These parameters include the test duration and other parameters such as column temperature program, flow rate, gradient, and injection conditions. Among these initial parameters, the test duration should be sufficient to achieve basic separation of the components in the standard test sample and ensure complete peak elution. For example, the test duration can be set to 15 minutes.

[0054] In practice, while ensuring that all components of the first set of standard test samples fully elute, the first set of standard test samples can be chromatographically tested using the initial chromatographic test parameters to obtain the chromatographic data of the first set of standard test samples. Then, the peak area of ​​each component in the first set of standard test samples can be obtained, and the corresponding first mapping information can be obtained using the peak area of ​​each component in the first set of standard test samples. Finally, the linearity index value of the first mapping information can be calculated.

[0055] When the linearity index value of the first mapping information is greater than the preset linearity threshold, the first group of standard test samples is used as the current group of standard test samples, and the initial chromatographic test parameters are used as the chromatographic test parameters of the current group of standard test samples. Step 42 is then executed. Otherwise, the current chromatographic test duration can be appropriately extended, and other chromatographic test parameters of the current chromatographic test can be appropriately adjusted until the linearity index value of the obtained first mapping information is greater than the preset linearity threshold, and then step 42 is executed.

[0056] Step 42: Determine whether all components in the current group of standard test samples have completely eluted.

[0057] In some embodiments, after obtaining the chromatographic test parameters, a preliminary experiment can be conducted to confirm whether each component has completely separated into peaks. Preferably, a preliminary experiment can be performed on a standard test sample and a blank solvent in the current group to determine whether complete separation of each component can be achieved under the current chromatographic test parameters.

[0058] Verification showed that all target components eluted completely within 15 minutes, thus proceeding to the formal testing phase, i.e., step 43. If it is determined that a target component has not fully eluted, the chromatographic test duration or other chromatographic test parameters can be adjusted, and the preliminary experiment can be re-executed according to the adjusted chromatographic test parameters until all components eluted completely.

[0059] Step 43: Collect chromatographic data of the current group of standard test samples and calculate the peak area corresponding to each component.

[0060] In practice, after all components of the standard test sample have fully eluted, chromatographic data of standard test samples at different concentrations are collected and processed. Specifically, it can be determined whether there is a certain degree of peak overlap in the chromatogram duration corresponding to each standard test sample. If peak overlap exists, mathematical peak segmentation can be used to obtain the peak area corresponding to each component. For example, mathematical fitting, peak segmentation fitting, or deconvolution processing can be performed on the overlapping chromatographic peaks.

[0061] By performing overlapping peak mathematical peak separation on overlapping chromatographic peaks, the need to repeatedly extend testing time and adjust parameters in pursuit of high separation can be reduced. This makes the entire quantitative analysis development process more directly oriented towards quantitative analysis needs, thereby shortening the quantitative analysis time and improving quantitative analysis efficiency.

[0062] Taking a binary mixture of dodecane and naphthalene as an example, the current group of standard test samples may include multiple standard test samples of different concentrations, such as the five standard test samples shown in Table 1.

[0063] Table 1

[0064] Step 44: Based on the peak area corresponding to each component, establish the first mapping information characterizing the relationship between peak area and concentration.

[0065] Specifically, by using the peak area of ​​the same component in each standard test sample and the concentration of that component in the standard test sample, a first mapping information characterizing the change of peak area with concentration is established. In this way, the first mapping information corresponding to each component in the standard test sample can be obtained, such as... Figure 2 and Figure 3 As shown.

[0066] Step 45: Calculate whether the linearity index value of the first mapping information is greater than the preset linearity threshold.

[0067] If the linearity index value of the first mapping information is greater than the preset linearity threshold, it indicates that the first mapping information meets the quantitative analysis requirements; otherwise, it does not meet the quantitative analysis requirements.

[0068] If the linearity index value of the first mapping information is greater than the preset linearity threshold, proceed to step 46; otherwise, proceed to step 47.

[0069] Step 46: Based on the chromatographic test duration corresponding to the first mapping information obtained so far, shorten the chromatographic test duration to obtain the chromatographic test parameters corresponding to the next set of standard test samples.

[0070] In practice, if the linearity index value of the first mapping information is greater than the preset linearity threshold, the chromatographic test time can be shortened. Various methods can be used to shorten the chromatographic test time; for example, the test time can be gradually shortened in fixed steps.

[0071] Table 2

[0072] In some embodiments, the reduction in chromatographic test time can be decreased as the number of tests increases. For example, referring to Table 2, if the test time for the current set of standard test samples is 15 min, the test time for the next set of standard test samples can be 5.0 min. If the test time for the current set of standard test samples is 3.7 min, the test time for the next set of standard test samples can be 3.0 min.

[0073] Step 47: Output the chromatographic test parameters and the first mapping relationship corresponding to the previous set of standard test samples as the final result.

[0074] Specifically, when the linearity index value falls below the linearity threshold during the time compression process, the process reverts to the last test process that met the linearity requirement, and outputs the chromatographic test parameters and the corresponding first mapping curve of that test process as the final result.

[0075] Taking the standard test sample in Table 2 as an example, the final result is the first mapping curve corresponding to a chromatographic test duration of 1.7 min, as well as other chromatographic test parameters. These other test parameters may include: Chromatographic column: Non-polar capillary column (e.g., 5% phenyl-95% dimethyl polysiloxane stationary phase column), approximately 30 m in length and approximately 0.25 mm in inner diameter; Carrier gas: Inert gas; Inlet temperature: 250℃; Detector temperature: 270℃; Linear speed: 56.0 cm / s; Column temperature program: The initial temperature is set to 130℃, then the temperature is increased to 177℃ at a rate of 40℃ / min and held for 0.5 minutes.

[0076] Compared to traditional quantitative analysis methods that optimize separation, the scheme in this invention allows for a certain degree of peak overlap among components in the mixture. Overlapping peaks are then separated using mathematical peak separation processing, ensuring the linearity R of the standard curve. 2 While meeting the requirements for quantitative analysis, the testing time can be reduced to 1.7 minutes. Since complete separation of components is not a necessary condition for quantitative analysis, the analysis time can be significantly shortened while ensuring quantitative reliability, thereby improving sample analysis efficiency and making it more suitable for high-throughput experimental analysis and automated testing scenarios.

[0077] The method for obtaining standard mapping information in this embodiment of the invention can continuously optimize chromatographic test parameters in the direction of shortening the test time, provided that the linearity index value of the first mapping information meets the linearity threshold. It uses the linearity index failure point as the time compression boundary, thereby automatically determining the first mapping information with the shortest test time that meets the requirements of quantitative analysis. Compared with traditional analysis methods that use a fixed, long running time to ensure analytical results, this invention can effectively shorten the single quantitative analysis cycle and improve the sample processing capacity per unit time while ensuring quantitative reliability.

[0078] In addition, the method for obtaining standard mapping information in the embodiments of the present invention can automatically determine the linearity index value, optimize parameters and back off the mechanism, so that the process of obtaining standard mapping information has clear judgment criteria, optimization direction and termination conditions, which reduces the subjective differences caused by the traditional reliance on repeated parameter tuning by human experience. This can improve the consistency, repeatability and stability of the standard mapping information acquisition process, and reduce the impact of human intervention on the standard mapping information.

[0079] To enable those skilled in the art to better understand and implement the present invention, the apparatus, testing system, electronic device and computer-readable storage medium corresponding to the above method are described in detail below.

[0080] Reference Figure 6 This invention also provides a mixture quantitative analysis device 50, which may include: an acquisition unit 51, a testing unit 52, and a quantitative unit 53. Wherein: The acquisition unit 51 is adapted to acquire standard mapping information corresponding to the mixture to be analyzed and chromatographic test parameter information corresponding to the standard mapping information; The test unit 52 is adapted to perform chromatographic testing on the mixture to be analyzed using the chromatographic test parameter information corresponding to the standard mapping information, so as to obtain the chromatographic data corresponding to the mixture to be analyzed. The quantitative unit 53 is adapted to determine the concentration value of each component in the mixture to be analyzed based on the standard mapping information and chromatographic data corresponding to the mixture to be analyzed; The acquisition unit 51, the testing unit 52, and the quantification unit 53 can be implemented with reference to the above description of steps 11 to 13, and will not be repeated here.

[0081] In one embodiment of the present invention, the device 50 may further include: an optimization unit 54, the optimization unit being adapted to collect the current set of standard test samples and perform quantitative analysis to obtain first mapping information characterizing the relationship between peak area and concentration; when the linearity index value of the currently obtained first mapping information is greater than the linearity threshold, the chromatographic test time is shortened based on the chromatographic test time corresponding to the currently obtained first mapping information, and the next set of standard test samples is collected again for quantitative analysis until the first mapping information with the shortest chromatographic test time is obtained, which is used as the standard mapping information.

[0082] The optimization unit can be implemented with reference to the above description of steps 41 to 47, and will not be repeated here.

[0083] This invention also provides a chromatograph, which includes the mixture quantitative analysis device 50 described in the above embodiments.

[0084] In some embodiments, for the mixture to be analyzed, the optimization unit 54 can execute an optimization algorithm in advance to obtain the corresponding standard mapping information. After the mixture is placed on the chromatograph, the chromatograph is controlled to work. After the work is completed, the chromatograph can output the concentration values ​​of each component in the mixture to be analyzed. Thus, the entire quantitative analysis process is fully automated, reducing manual intervention, and the entire quantitative analysis time is short, making it more suitable for application in high-throughput automated testing scenarios.

[0085] This invention also provides a computer-readable storage medium having a computer program stored thereon, the computer program being executed by a processor to implement the steps of any of the above methods.

[0086] In specific implementations, the computer-readable storage medium may include ROM, RAM, disk, or optical disk, etc.

[0087] Regarding the modules / units included in the various devices and products described in the above embodiments, they can be software modules / units, hardware modules / units, or a combination of both. For example, for various devices and products applied to or integrated into a chip, all of their modules / units can be implemented using hardware methods such as circuits, or at least some modules / units can be implemented using software programs that run on a processor integrated within the chip, while the remaining (if any) modules / units can be implemented using hardware methods such as circuits; for various devices and products applied to or integrated into a chip module, all of their modules / units can be implemented using hardware methods such as circuits, and different modules / units can be located in the same component (e.g., chip, circuit module, etc.) or different components of the chip module, or at least some modules / units can be implemented using hardware methods such as circuits. The components can be implemented using software programs that run on the processor integrated within the chip module. The remaining (if any) modules / units can be implemented using hardware methods such as circuits. For various devices and products applied to or integrated into the terminal, each of its components / units can be implemented using hardware methods such as circuits. Different modules / units can be located in the same component (e.g., chip, circuit module, etc.) or in different components within the terminal. Alternatively, at least some modules / units can be implemented using software programs that run on the processor integrated within the terminal, while the remaining (if any) modules / units can be implemented using hardware methods such as circuits.

[0088] While the present invention has been disclosed above, it is not limited thereto. Any person skilled in the art can make various modifications and alterations without departing from the spirit and scope of the invention; therefore, the scope of protection of the present invention should be determined by the scope defined in the claims.

Claims

1. A method for quantitative analysis of mixtures, characterized in that, include: Obtain the standard mapping information corresponding to the mixture to be analyzed and the chromatographic test parameter information corresponding to the standard mapping information; Using the chromatographic test parameter information corresponding to the standard mapping information, the mixture to be analyzed is subjected to chromatographic testing to obtain the chromatographic data corresponding to the mixture to be analyzed; Based on the standard mapping information and chromatographic data corresponding to the mixture to be analyzed, the concentration values ​​of each component in the mixture to be analyzed are determined; The standard mapping information is the first mapping information that characterizes the relationship between peak area and concentration, where the linearity index value is greater than the linearity threshold and the required chromatographic test time is the shortest. The first mapping information is obtained by performing chromatographic tests on standard test samples with the same components as the mixture to be analyzed.

2. The quantitative analysis method for mixtures as described in claim 1, characterized in that, The step of determining the concentration values ​​of each component in the mixture to be analyzed based on the standard mapping information and chromatographic data corresponding to the mixture to be analyzed includes: Determine the peak area of ​​each component in the mixture to be analyzed; The peak areas of each component in the mixture to be analyzed are matched with the standard mapping information corresponding to each component of the test sample to determine the concentration value of each component in the mixture to be analyzed.

3. The quantitative analysis method for mixtures as described in claim 2, characterized in that, Determining the peak area of ​​each component in the mixture to be analyzed includes: When there is peak overlap in the chromatographic data of the mixture to be analyzed, the overlapping peak mathematical peak separation processing is performed on the chromatographic peaks corresponding to each component in the chromatographic data of the mixture to be analyzed to obtain the peak area of ​​each component in the mixture to be analyzed.

4. The quantitative analysis method for mixtures as described in claim 3, characterized in that, The overlapping peak mathematical peak separation processing includes at least one of the following: mathematical fitting, peak separation fitting, and deconvolution processing.

5. The quantitative analysis method for mixtures as described in claim 1, characterized in that, The standard mapping information is obtained using the following method: Collect the current set of standard test samples and perform quantitative analysis to obtain the first mapping information characterizing the relationship between peak area and concentration. If the linearity index value of the currently obtained first mapping information is greater than the linearity threshold, shorten the chromatographic test time based on the chromatographic test time corresponding to the currently obtained first mapping information, and re-collect the next set of standard test samples for quantitative analysis until the first mapping information with the shortest chromatographic test time is obtained, which is then used as the standard mapping information.

6. The quantitative analysis method for mixtures as described in claim 5, characterized in that, Collect standard test samples from the current group and perform quantitative analysis to obtain the first mapping information between the peak area and concentration, including: If all chromatographic peaks corresponding to each component of the current group of standard test samples are fully eluted, collect the chromatographic data of the current group of standard test samples and calculate the peak area corresponding to each component. Based on the peak area corresponding to each component, a first mapping information characterizing the relationship between peak area and concentration is established.

7. The quantitative analysis method for mixtures as described in claim 1, characterized in that, The linearity index is the square of the correlation coefficient, and the linearity threshold ranges from [99%, 100%].

8. A quantitative analysis device for mixtures, characterized in that, include: The acquisition unit is adapted to acquire standard mapping information corresponding to the mixture to be analyzed and chromatographic test parameter information corresponding to the standard mapping information; The testing unit is adapted to perform chromatographic testing on the mixture to be analyzed using the chromatographic test parameter information corresponding to the standard mapping information, so as to obtain the chromatographic data corresponding to the mixture to be analyzed. The quantitative unit is adapted to determine the concentration value of each component in the mixture to be analyzed based on the standard mapping information and chromatographic data corresponding to the mixture to be analyzed; The standard mapping information is the first mapping information that characterizes the relationship between peak area and concentration, where the linearity index value is greater than the linearity threshold and the required chromatographic test time is the shortest. The first mapping information is obtained by performing chromatographic tests on standard test samples with the same components as the mixture to be analyzed.

9. A chromatograph, characterized in that, Includes the mixture quantitative analysis device as described in claim 8.

10. A computer-readable storage medium having a computer program stored thereon, characterized in that, The computer program is executed by a processor to implement the steps of the method according to any one of claims 1 to 7.

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