Data processing method, data processing system, and storage medium

Abstract

Provided is a data processing method, a data processing system, and a storage medium. The data processing method generates simulation data of a three-dimensional chromatogram of a sample containing a plurality of components. The data processing method includes: a data preparation step of preparing chromatographic data and spectral data of each of the plurality of components; a parameter determination step of determining parameters including a ratio of concentrations of the plurality of components in the sample and a separation degree of peaks of the plurality of components on a chromatogram; a data adjustment step of adjusting a peak area and a peak position of the chromatographic data of each of the plurality of components based on the parameters determined in the parameter determination step; and a matrix multiplication step of calculating a matrix product of a spectral data group including the spectral data of each of the plurality of components and a chromatographic data group including the chromatographic data of each of the plurality of components adjusted in the data adjustment step, and generating simulation data of a three-dimensional chromatogram of the sample based on a calculation result.

Description

Technical Field

[0001] This invention relates to a data processing method, a data processing system, and a storage medium. Background Technology

[0002] In a liquid chromatograph (hereinafter referred to as LC-PDA) using a multi-channel detector such as a photodiode array (PDA) detector, the absorbance spectrum of the sample dissolved from the analytical column is continuously acquired, thereby obtaining three-dimensional chromatographic data with three dimensions: time, wavelength, and signal intensity (absorbance).

[0003] When using liquid chromatography to quantify a target component in a sample, the wavelength with the highest absorbance of the target component is generally used to generate the chromatogram, and the peak area of ​​the target component is determined on the chromatogram for quantification. However, sometimes the sample contains impurities other than the target component, and the peaks of these impurities may overlap with the peak of the target component on the chromatogram. In such cases, with multiple peaks overlapping, it is impossible to determine the peak area of ​​either the target component or the impurities, thus making it impossible to obtain quantitative results. Therefore, it is necessary to separate the multiple components with overlapping peaks on the chromatogram.

[0004] One method for separating peaks of multiple overlapping components is to infer the individual chromatograms of each component by applying a model function (peak model) such as the Exponential Modified Gaussian (EMG) function to the actual chromatographic waveform (see Patent Document 1).

[0005] [Existing Technical Documents]

[0006] [Patent Literature]

[0007] [Patent Document 1] International Publication No. 2016 / 035167 Summary of the Invention

[0008] [The problem the invention aims to solve]

[0009] When a sample contains impurities at concentrations of a few hundredths to a few thousandths relative to the main component, and the peaks of these components overlap, in a peak separation method using a model function, the peak area of ​​the low-concentration component (impurity) is buried in the error between the actual peak of the low-concentration component and the model function used to simulate it, making it impossible to accurately infer the correct peak shape or size of the low-concentration component.

[0010] However, the analytical conditions required for analyzing samples containing multiple components are to achieve the desired resolution for each component peak from the others. However, as mentioned above, when peaks of multiple components with very large concentration differences overlap, peak separation methods using model functions cannot accurately predict the shape or size of the low-concentration component peaks. Therefore, it is difficult to verify whether the resolution of the component peaks in the actual analytical data obtained is the desired resolution.

[0011] The inventors believe that if the concentrations of the various components contained in the sample and the resolution of their peaks can be accurately determined in advance, it is possible to verify whether the actual analytical data obtained has the required resolution.

[0012] Therefore, the object of the present invention is to obtain simulation data of three-dimensional chromatography of a sample containing multiple components at a desired concentration with the desired resolution.

[0013] [Technical means to solve the problem]

[0014] The data processing method of the present invention generates simulation data of three-dimensional chromatography for a sample containing multiple components. The data processing method includes: a data preparation step, preparing chromatographic and spectral data for each of the multiple components; a parameter determination step, determining parameters including the ratio of the concentrations of the multiple components in the sample and the resolution of the peaks of the multiple components on the chromatogram; a data adjustment step, adjusting the peak area and peak position of the chromatographic data of each of the multiple components based on the parameters determined in the parameter determination step; and a matrix product step, calculating the matrix product of a spectral data set containing the spectral data of each of the multiple components and a chromatographic data set containing the adjusted chromatographic data of each of the multiple components in the data adjustment step, and generating simulation data of three-dimensional chromatography for the sample based on the calculation result.

[0015] The data processing system of the present invention generates simulation data of three-dimensional chromatography for a sample containing multiple components. The data processing system includes: a data storage unit storing chromatographic and spectral data of each of the multiple components; and a computational processing unit performing computational processing using the data stored in the data storage unit. The computational processing unit is configured to execute: a parameter determination step, determining parameters including the ratio of the concentrations of the multiple components in the sample and the resolution of the peaks of the multiple components on the chromatogram, based on information input by a user; a data adjustment step, adjusting the peak area and peak position of the chromatographic data of each of the multiple components based on the parameters determined in the parameter determination step; and a matrix product step, calculating the matrix product of a spectral data set containing the spectral data of each of the multiple components and a chromatographic data set containing the adjusted chromatographic data of each of the multiple components in the data adjustment step, and generating simulation data of three-dimensional chromatography for the sample based on the calculation result.

[0016] [The effects of the invention]

[0017] In the data processing method of the present invention, parameters containing the concentration and resolution of each of the multiple components are used to adjust the chromatographic data of each component, and the matrix product of the adjusted chromatographic data set and the spectral data set is calculated to obtain simulation data of three-dimensional chromatography. Therefore, simulation data of three-dimensional chromatography can be obtained when analyzing a sample containing multiple components at the required concentration in a manner that achieves the required resolution.

[0018] In the data processing method of this invention, chromatographic and spectral data of multiple components are prepared, and only the parameters of concentration and resolution of each component are determined. This allows for the acquisition of three-dimensional chromatographic simulation data corresponding to the determined parameters. Therefore, it is easy to obtain three-dimensional chromatographic simulation data for analyzing a sample containing multiple components at the desired concentration in a manner that achieves the desired resolution. Attached Figure Description

[0019] Figure 1 It is a diagram used to illustrate the concept of data processing methods.

[0020] Figure 2 This is a schematic structural diagram representing one embodiment of a data processing system.

[0021] Figure 3 This is a flowchart illustrating the sequence of data processing performed in the embodiment described.

[0022] Figure 4 This is a chart representing the verification results of the data processing in the described embodiment.

[0023] [Explanation of Symbols]

[0024] 2: Data Processing System

[0025] 4: Data Storage Department

[0026] 6: Computation and Processing Unit

[0027] 8: Input device

[0028] 101, 102, 103, 104, 105, 106: Steps

[0029] C, S, X: Matrix

[0030] C(A), C(B): Chromatographic data

[0031] S(A), S(B): Spectral data Detailed Implementation

[0032] Hereinafter, an embodiment of the data processing method and data processing system of the present invention will be described with reference to the accompanying drawings.

[0033] First, use Figure 1 The concept of data processing in the embodiments described will be explained.

[0034] Figure 1 This refers to the concept used to generate simulation data of three-dimensional chromatograms that may be obtained when analyzing a sample containing two components, A and B, using LC-PDA.

[0035] To obtain the simulation data for the target, chromatographic data C(A) and spectral data S(A) for component A, and chromatographic data C(B) and spectral data S(B) for component B, need to be prepared separately. The chromatographic data C(A) and C(B) and spectral data S(A) and S(B) for components A and B respectively can be generated as follows: Component A and component B are analyzed separately using LC-PDA, or samples containing components A and B are analyzed under analytical conditions where the peaks of components A and B are completely separated. This yields three-dimensional chromatographic data. From the obtained three-dimensional chromatographic data, wavelengths and holding times suitable for reading the chromatographic and spectral information of components A and B are extracted.

[0036] When the prepared matrix containing chromatographic data C(A) and chromatographic data C(B) of components A and B is set as C,

[0037] Let S be the matrix containing the spectral data set S(A) and S(B).

[0038] The matrix of three-dimensional chromatographic data obtained by analyzing component A and component B using LC-PDA is set as follows:

[0039] At time X,

[0040] The following equation holds true.

[0041] CS T =X

[0042] Here, T is the transpose of the matrix. Therefore, simulation data for the three-dimensional chromatography of a sample containing components A and B can be obtained by analyzing the matrix of the chromatographic data set.

[0043] C

[0044] Matrix with spectral data group

[0045] S

[0046] matrix product

[0047] CS T =X

[0048] We need to perform calculations to find out.

[0049] Here, before calculating the matrix product, the peak areas in the respective chromatographic data can be adjusted to ensure that the concentrations of components A and B in the sample are at the desired values, and the peak positions in the respective chromatographic data can be adjusted to ensure that the resolution between the peaks of components A and B is at the desired value. Then, if the matrix product is calculated using the adjusted data, simulation data of three-dimensional chromatography can be obtained for analyzing a sample containing components A and B at the desired concentrations, assuming that the peaks of components A and B are separated from each other at the desired resolution.

[0050] Next, use Figure 2 An embodiment of a data processing system for performing the data processing will be described.

[0051] The data processing system 2 includes a data storage unit 4 and a processing unit 6. The data processing system 2 can be constructed by importing a prescribed computer program into a computer device such as a personal computer, which includes a central processing unit (CPU) and data storage devices such as hard disk drives and flash memory. The data storage unit 4 is a functional unit implemented by a storage area of ​​a portion of the data storage device, and the processing unit 6 is a functional unit implemented by the CPU executing the prescribed program.

[0052] The data storage unit 4 stores the chromatographic and spectral data of each component contained in the sample for which simulation data of three-dimensional chromatography is to be generated. As described above, the chromatographic and spectral data of each component stored in the data storage unit 4 can be data extracted from three-dimensional chromatographic data acquired by the LC-PDA, or data read from a database connected to the data processing system 2 via a network. Furthermore, the data processing system 2 may have the function of extracting the chromatographic and spectral data of each component from the three-dimensional chromatographic data acquired by the LC-PDA.

[0053] The processing unit 6 is configured to generate simulation data for three-dimensional chromatography using data stored in the data storage unit 4. When generating the simulation data, the processing unit 6 determines parameters such as the concentration of each of the various components in the sample and the mutual resolution of their peaks based on information input by the user via an input device 8 such as a keyboard or mouse, and adjusts the peak area or peak position of each component's chromatographic data based on these parameters. That is, it changes the values ​​in the matrix group C of the chromatographic data, or adjusts the position of the values. Then, the processing unit 6 calculates the matrix product of the matrix containing the adjusted chromatographic data group and the matrix containing the spectral data group, thereby generating simulation data for three-dimensional chromatography in which the peaks of these components are separated at a resolution specified by the user, for samples containing multiple components at concentrations specified by the user.

[0054] That is, through Figure 3 The sequence shown is used to generate simulation data for three-dimensional chromatography.

[0055] First, prepare the chromatographic and spectral data of each component in the sample (stored in the data storage unit 4) (step 101). The user inputs and determines parameters such as the concentration of each component in the sample and the degree of separation between each component (step 102). Once the parameters are determined, the processing unit 6 adjusts the chromatographic data of each component to achieve peak area and peak position corresponding to the determined parameters (step 103).

[0056] Next, if desired by the user, or if necessary, the processing unit 6 applies a specified noise to each data point (step 104). Noise can be applied to adjusted chromatographic and / or spectral data. The applied noise can include randomly generated noise, as well as noise components measured when a control liquid flows through the analytical path of the LC. The user can select the type of noise to apply.

[0057] Next, the computational processing unit 6 calculates the matrix product of the matrix of the chromatographic data group containing the adjusted chromatographic data and the matrix of the spectral data group containing the spectral data (step 105), and then the computational processing unit 6 uses the calculation result to generate simulation data of three-dimensional chromatography (step 106).

[0058] Figure 4 This refers to the chromatogram at a specific wavelength representing the verification results of simulation data generated for a sample containing two components with a concentration ratio of 100:0.05. In this verification, simulation data generated using the chromatogram and spectral data of each of the two components (Example), simulation data generated by simulating the chromatographic synthesis of each component using a model function (Gaussian) (Comparative Example), and chromatogram data actually obtained by analyzing the sample using LC-PDA (Measurement Data) were compared.

[0059] In the verification results, it can be seen that the data of the comparative example reproduced using the model function deviates from the measured data at both ends of the overlapping peaks of the two components. On the other hand, it can be seen that the data of the embodiment is consistent with the measured data in terms of the overall peak. Therefore, through the data processing of the embodiment, it is possible to generate high-precision simulation data of three-dimensional chromatography for samples containing multiple components with very large concentration differences.

[0060] Furthermore, the embodiments described above are merely one example of implementation of the present invention. The implementation of the data processing method, data processing system, and computer program of the present invention is as follows.

[0061] One embodiment of the data processing method of the present invention is a data processing method for generating simulation data of three-dimensional chromatography of a sample containing multiple components. The data processing method includes: a data preparation step, preparing chromatographic data and spectral data of each of the multiple components; a parameter determination step, determining parameters including the ratio of the concentrations of the multiple components in the sample and the resolution of the peaks of the multiple components on the chromatogram; a data adjustment step, adjusting the peak area and peak position of the chromatographic data of each of the multiple components based on the parameters determined in the parameter determination step; and a matrix product step, calculating the matrix product of a spectral data set containing the spectral data of each of the multiple components and a chromatographic data set containing the chromatographic data of each of the multiple components after adjustment in the data adjustment step, and generating simulation data of three-dimensional chromatography of the sample based on the calculation result.

[0062] In one embodiment, during the data adjustment step, a predetermined noise can be assigned to the chromatographic and / or spectral data of each of the multiple components. This allows for the acquisition of simulated data that more closely approximates actual measurement data.

[0063] One embodiment of the data processing system of the present invention is a data processing system that generates simulation data of three-dimensional chromatography of a sample containing multiple components. The data processing system includes: a data storage unit storing chromatographic and spectral data of each of the multiple components; and a computational processing unit performing computational processing using the data stored in the data storage unit. The computational processing unit is configured to execute: a parameter determination step, based on information input by a user, determining parameters including the ratio of the concentrations of the multiple components in the sample and the resolution of the peaks of the multiple components on the chromatogram; a data adjustment step, based on the parameters determined in the parameter determination step, adjusting the peak area and peak position of the chromatographic data of each of the multiple components; and a matrix product step, calculating the matrix product of a spectral data set containing the spectral data of each of the multiple components and a chromatographic data set containing the adjusted chromatographic data of each of the multiple components in the data adjustment step, and generating simulation data of three-dimensional chromatography of the sample based on the calculation result.

[0064] In one embodiment, the processing unit may be configured to, during the data adjustment step, assign a predetermined noise to the chromatographic and / or spectral data of each of the multiple components. This allows for the acquisition of simulation data that more closely approximates actual measurement data.

[0065] The computer program of the present invention is configured to enable the computer to function as the data processing system by being imported into the computer.

Claims

1. A data processing method for generating simulation data of a three-dimensional chromatogram of a sample containing multiple components, the data processing method comprising: The data preparation step involves preparing the chromatographic and spectral data for each of the various components. The parameter determination step determines parameters including the ratio of the concentrations of the multiple components in the sample and the resolution of the peaks of the multiple components on the chromatogram, wherein the parameters are input by the user. The data adjustment step adjusts the peak area and peak position of the chromatographic data of each of the multiple components based on the parameters determined in the parameter determination step. as well as The matrix product step involves calculating the matrix product of a spectral data set containing the spectral data of each of the multiple components and a chromatographic data set containing the chromatographic data of each of the multiple components after adjustment in the data adjustment step. Based on the calculation result, simulation data of the three-dimensional chromatogram of the sample is generated.

2. The data processing method according to claim 1, wherein in the data adjustment step, a specified noise is assigned to the chromatographic data and / or spectral data of each of the multiple components.

3. A data processing system for generating simulation data of a three-dimensional chromatogram of a sample containing multiple components, the data processing system comprising: The data storage unit stores the chromatographic and spectral data of each of the aforementioned components; as well as The arithmetic processing unit performs arithmetic processing using the data stored in the data storage unit. The arithmetic processing unit is configured to execute: The parameter determination step, based on information input by the user, determines parameters including the ratio of the concentrations of the multiple components in the sample and the resolution of the peaks of the multiple components on the chromatogram, wherein the parameters are input by the user. The data adjustment step adjusts the peak area and peak position of the chromatographic data of each of the multiple components based on the parameters determined in the parameter determination step. as well as The matrix product step involves calculating the matrix product of a spectral data set containing the spectral data of each of the multiple components and a chromatographic data set containing the chromatographic data of each of the multiple components after adjustment in the data adjustment step. Based on the calculation result, simulation data of the three-dimensional chromatogram of the sample is generated.

4. The data processing system according to claim 3, wherein the computational processing unit is configured to: in the data adjustment step, assign a predetermined noise to the chromatographic data and / or spectral data of each of the multiple components.

5. A storage medium for storing a computer program, said computer program being configured to enable the computer to function as a data processing system according to claim 3 or 4 by being imported into the computer.

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