CN110780016A - Correction method and device for retention time drift of three-dimensional map - Google Patents

Abstract

The invention discloses a method for calibrating the retention time drift of a three-dimensional atlas. The method includes: acquiring three-dimensional atlas data; converting the three-dimensional atlas data into two-dimensional atlas data; and retaining the components in the two-dimensional atlas data. Time drift is corrected; the corrected two-dimensional atlas data is reversely rearranged into three-dimensional atlas data. By adopting the present invention, the correction of the three-dimensional map can be realized.

Description

A method and device for calibrating retention time drift of three-dimensional atlas

technical field

The invention relates to the field of three-dimensional atlas, in particular to a method and device for calibrating the retention time drift of the three-dimensional atlas.

Background technique

High performance liquid chromatography has been widely used in many fields such as food, medicine and environment due to its advantages of reusable chromatographic column, high separation efficiency and fast analysis speed. In addition, HPLC (Chigh-Performance Liquid Chromatography) can be equipped with different detectors, which further broadens the application field of HPLC (High-Performance Liquid Chromatography). When analyzing samples with complex components, the two-dimensional map is not enough to reveal the characteristics of all or most of the active components in the target system, which means that the two-dimensional map contains less information. In this case, more information is usually required to achieve quality control (quantitative analysis) of complex systems, using HPLC-PAD (High-Performance Liquid Chromatography-Photodiode Array Detection), GC-MS and LC-MS, etc. Combined instrumentation can obtain three-dimensional maps that contain more information. The most commonly used combined instrument in daily detection is HPLC-PAD, because this combined technology is relatively common, simple to operate, and capable of revealing the overall characteristics of the analyzed sample, making it more suitable for complex sample analysis. practicality and effectiveness.

Ideally, when the same component in different samples is determined using the same chromatographic conditions, the retention times are consistent. However, during the experiment, retention time drift has become a common phenomenon in chromatographic analysis due to small changes in mobile phase composition, temperature, and pressure, instability of chromatographic instruments, and mutual interference between components. Due to the inevitable phenomenon of peak drift during the experiment, the occurrence of this phenomenon will affect the accuracy of quantitative analysis results. That is, when the retention time drift occurs, it is necessary to use an effective retention time drift correction method to correct the component signal with the retention time drift, so as to improve the accuracy and reliability of the analysis results.

At present, many methods that can be used for retention time drift correction have been reported in the literature, including ASSD, COW, and icoshift. At present, most of these methods are used in the retention time drift correction of two-dimensional spectra.

Although three-dimensional maps have been easily obtained experimentally and are increasingly used in the simultaneous quantitative analysis of multiple components in complex samples, however, compared with the more numerous methods for two-dimensional maps for retention time drift correction , there are relatively few studies on methods available for 3D map correction.

SUMMARY OF THE INVENTION

In order to solve the above problems, the purpose of the present invention is to provide a method and device for calibrating the retention time drift of a three-dimensional map, which can perform drift correction on the three-dimensional map.

Based on this, the present invention provides a method for correcting the retention time drift of a three-dimensional atlas, the method comprising:

Obtain 3D map data;

Converting the three-dimensional atlas data into two-dimensional atlas data;

Correcting the retention time drift of the components in the two-dimensional map data;

The corrected two-dimensional map data is reversely rearranged into three-dimensional map data.

Wherein, converting the three-dimensional atlas data into two-dimensional atlas data includes:

dividing the three-dimensional atlas data into first three-dimensional atlas data and second three-dimensional atlas data;

The first three-dimensional atlas data is converted into two-dimensional atlas data by the method of arranging in rows;

The second three-dimensional map data is converted into two-dimensional map data by the method of arranging in columns.

Wherein, converting the first three-dimensional atlas data into two-dimensional atlas data by arranging in rows includes:

Several of the three-dimensional atlas data are represented by a three-dimensional matrix, and the three-dimensional matrix is represented as m*n*k, wherein m is the number of retention time points (number of rows), n is the number of wavelength points (number of columns), and k is the number of samples (number of layers);

The three-dimensional matrix is converted into a two-dimensional matrix by means of row arrangement, and the two-dimensional matrix is expressed as m*(n*k).

Wherein, converting the second three-dimensional atlas data into two-dimensional atlas data by the method of arranging in columns includes:

Several pieces of the three-dimensional atlas data are represented by a three-dimensional matrix, and the three-dimensional matrix is represented as m*n*k;

The three-dimensional matrix is converted into a two-dimensional matrix by means of column arrangement, and the two-dimensional matrix is expressed as (m*n)*k.

Wherein, calibrating the retention time drift of the components in the two-dimensional atlas data includes: using the icoshift method to correct the retention time drift of the components in the two-dimensional atlas data.

Wherein, the reverse rearrangement of the corrected two-dimensional atlas data into three-dimensional atlas data includes:

The two-dimensional atlas data is represented by a two-dimensional matrix, and the two-dimensional matrix is represented as m*(n*k);

Split the two-dimensional matrix into m*n*k rows.

Wherein, the reverse rearrangement of the corrected two-dimensional atlas data into three-dimensional atlas data includes:

The two-dimensional atlas data is represented by a two-dimensional matrix, and the two-dimensional matrix is represented as (m*n)*k;

Split the two-dimensional matrix into m*n*k by columns.

The embodiment of the present invention also provides a device for calibrating the retention time drift of a three-dimensional map, the device comprising:

an acquisition module for acquiring 3D map data;

a conversion module for converting the three-dimensional atlas data into two-dimensional atlas data;

a correction module for correcting the retention time drift of the components in the two-dimensional atlas data;

The reverse rearrangement module is used to reversely rearrange the corrected two-dimensional atlas data into three-dimensional atlas data.

Embodiments of the present invention also provide a device for calibrating retention time drift for a three-dimensional atlas, the device comprising a processor, a memory, and a computer program stored in the memory and configured to be executed by the processor, the processing When the computer executes the computer program, the above-mentioned method for correcting the retention time drift of the three-dimensional atlas is realized.

An embodiment of the present invention further provides a computer-readable storage medium, wherein the computer-readable storage medium includes a stored computer program, wherein when the computer program runs, the computer-readable storage medium is controlled The apparatus implements the above-described method of retention time drift correction for the three-dimensional atlas.

By adopting the present invention, first, three-dimensional atlas data is obtained; the three-dimensional atlas data is converted into two-dimensional atlas data; the retention time drift of the components in the two-dimensional atlas data is corrected; the corrected two-dimensional atlas The data were reversely rearranged into 3D map data. By adopting the present invention, the converted two-dimensional atlas can be corrected by using the existing efficient two-dimensional atlas retention time drift correction method, and then the corrected three-dimensional atlas can be obtained by reverse data rearrangement, so as to realize the retention time drift of the three-dimensional atlas. Correction.

Description of drawings

In order to explain the embodiments of the present invention or the technical solutions in the prior art more clearly, the following briefly introduces the accompanying drawings that need to be used in the description of the embodiments or the prior art. Obviously, the accompanying drawings in the following description are only These are some embodiments of the present invention. For those of ordinary skill in the art, other drawings can also be obtained according to these drawings without creative efforts.

1 is a schematic diagram of a method for correcting the retention time drift of a three-dimensional atlas provided by an embodiment of the present invention;

FIG. 2 is a schematic diagram of a device for calibrating retention time drift of a three-dimensional map provided by an embodiment of the present invention.

Detailed ways

The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are only a part of the embodiments of the present invention, but not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by those of ordinary skill in the art without creative efforts shall fall within the protection scope of the present invention.

1 is a schematic diagram of a method for calibrating the retention time drift of a three-dimensional atlas provided by an embodiment of the present invention, and the method includes:

S101. Acquire three-dimensional map data;

Three-dimensional maps that contain more sample information than two-dimensional maps can be obtained using combined instruments such as HPLC-PAD, GC-MS, and LC-MS. The most commonly used combined instrument in daily testing is HPLC-PAD equipment.

S102, converting the three-dimensional atlas data into two-dimensional atlas data;

dividing the three-dimensional atlas data into first three-dimensional atlas data and second three-dimensional atlas data;

The first three-dimensional atlas data is converted into two-dimensional atlas data by the method of arranging in rows;

The second three-dimensional map data is converted into two-dimensional map data by the method of arranging in columns.

Wherein, converting the first three-dimensional atlas data into two-dimensional atlas data by arranging in rows includes:

Several of the three-dimensional atlas data are represented by a three-dimensional matrix, and the three-dimensional matrix is represented as m*n*k, wherein m is the number of retention time points (number of rows), n is the number of wavelength points (number of columns), and k is the number of samples (number of layers);

The three-dimensional matrix is converted into a two-dimensional matrix by means of row arrangement, and the two-dimensional matrix is expressed as m*(n*k).

Wherein, converting the second three-dimensional atlas data into two-dimensional atlas data by the method of arranging in columns includes:

Several pieces of the three-dimensional atlas data are represented by a three-dimensional matrix, and the three-dimensional matrix is represented as m*n*k;

The three-dimensional matrix is converted into a two-dimensional matrix by means of column arrangement, and the two-dimensional matrix is expressed as (m*n)*k.

S103 corrects the retention time drift of the components in the two-dimensional atlas data;

Wherein, calibrating the retention time drift of the components in the two-dimensional atlas data includes: using the icoshift method to correct the retention time drift of the components in the two-dimensional atlas data.

The icoshift method is an efficient two-dimensional atlas correction method. This method takes the user-defined reference atlas as the target to correct the atlas to be corrected in the user-defined atlas interval, so as to make the correlation between the reference atlas and the target atlas. sex to the max. That is, the method includes three main steps, (1) user-defined number of segments; (2) maximizing the correlation of the spectrum in the segment interval through fast Fourier transform; (3) signal reconstruction.

S104. Reversely rearrange the corrected two-dimensional atlas data into three-dimensional atlas data.

Wherein, the reverse rearrangement of the corrected two-dimensional atlas data into three-dimensional atlas data includes:

The two-dimensional atlas data is represented by a two-dimensional matrix, and the two-dimensional matrix is represented as m*(n*k);

Split the two-dimensional matrix into m*n*k rows.

Wherein, the reverse rearrangement of the corrected two-dimensional atlas data into three-dimensional atlas data includes:

The two-dimensional atlas data is represented by a two-dimensional matrix, and the two-dimensional matrix is represented as (m*n)*k;

Split the two-dimensional matrix into m*n*k by columns.

The three-dimensional atlas data includes m*n*k splitting the two-dimensional atlas data into rows, and splitting the two-dimensional matrix into m*n*k columns.

The contour projection map of the three-dimensional atlas before and after correction can be obtained, and the validity of the correction method can be verified by comparing the consistency of the retention time drift in the contour projection map.

The invention can realize that the data information amount of the obtained two-dimensional atlas data is completely consistent with the data information amount of the three-dimensional atlas, that is, there is no information loss, thereby ensuring the integrity of the data information. In addition, through the conversion of data dimensions, the existing efficient 2D map correction method can be used to correct the retention time drift, and then the corrected 3D map can be obtained by reverse data rearrangement, so as to achieve the goal of 3D map retention time drift correction. .

2 is a schematic diagram of a device for correcting a three-dimensional atlas retention time drift provided by an embodiment of the present invention, and the device includes:

an acquisition module 201, configured to acquire three-dimensional atlas data;

A conversion module 202, configured to convert the three-dimensional atlas data into two-dimensional atlas data;

A correction module 203, configured to correct the retention time drift of the components in the two-dimensional atlas data;

The reverse rearrangement module 204 is configured to reversely rearrange the corrected two-dimensional map data into three-dimensional map data.

The technical features and technical effects of the device for correcting the three-dimensional map retention time drift proposed by the embodiment of the present invention are the same as those of the method proposed by the embodiment of the present invention, which will not be repeated here.

Embodiments of the present invention also provide a device for correcting time drift for three-dimensional atlas, including a processor, a memory, and a computer program stored in the memory and configured to be executed by the processor, the processor executing the When the computer program is implemented, the above-mentioned method for correcting the retention time drift of the three-dimensional map is realized.

An embodiment of the present invention further provides a computer-readable storage medium, wherein the computer-readable storage medium includes a stored computer program, wherein when the computer program runs, the computer-readable storage medium is controlled The device performs the above-mentioned method for calibrating the retention time drift of the three-dimensional atlas.

The logic and/or steps represented in flowcharts or otherwise described herein, for example, may be considered an ordered listing of executable instructions for implementing the logical functions, may be embodied in any computer-readable medium, For use with, or in conjunction with, an instruction execution system, apparatus, or device (such as a computer-based system, a system including a processor, or other system that can fetch instructions from and execute instructions from an instruction execution system, apparatus, or apparatus) or equipment. For the purposes of this specification, a "computer-readable medium" can be any device that can contain, store, communicate, propagate, or transport the program for use by or in connection with an instruction execution system, apparatus, or apparatus.

More specific examples (non-exhaustive list) of computer readable media include the following: electrical connections with one or more wiring (electronic devices), portable computer disk cartridges (magnetic devices), random access memory (RAM), Read Only Memory (ROM), Erasable Editable Read Only Memory (EPROM or Flash Memory), Fiber Optic Devices, and Portable Compact Disc Read Only Memory (CDROM). In addition, the computer readable medium may even be paper or other suitable medium on which the program may be printed, as the paper or other medium may be optically scanned, for example, followed by editing, interpretation, or other suitable medium as necessary process to obtain the program electronically and then store it in computer memory.

It should be understood that various parts of the present invention may be implemented in hardware, software, firmware or a combination thereof. In the above-described embodiments, various steps or methods may be implemented in software or firmware stored in memory and executed by a suitable instruction execution system. For example, if implemented in hardware, as in another embodiment, it can be implemented by any one or a combination of the following techniques known in the art: Discrete logic circuits, application specific integrated circuits with suitable combinational logic gates, Programmable Gate Arrays (PGA), Field Programmable Gate Arrays (FPGA), etc.

It should be noted that, in this document, 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 these There is no such actual relationship or sequence between entities or operations. Moreover, the terms "comprising", "comprising" or any other variation thereof are intended to encompass a non-exclusive inclusion such that a process, method, article or device that includes a list of elements includes not only those elements, but also includes not explicitly listed or other elements inherent to such a process, method, article or apparatus. Without further limitation, an element qualified by the phrase "comprising a..." does not preclude the presence of additional identical elements in a process, method, article or apparatus that includes the element.

The above are only the preferred embodiments of the present invention. It should be pointed out that for those skilled in the art, without departing from the technical principle of the present invention, several improvements and replacements can be made. These improvements and replacements It should also be regarded as the protection scope of the present invention.

Claims (10)

1. a method for correcting for three-dimensional atlas retention time drift, is characterized in that, comprises: Obtain 3D map data; Converting the three-dimensional atlas data into two-dimensional atlas data; Correcting the retention time drift of the components in the two-dimensional map data; The corrected two-dimensional map data is reversely rearranged into three-dimensional map data. 2. as claimed in claim 1 for three-dimensional atlas retention time drift correction method, it is characterized in that, converting described three-dimensional atlas data into two-dimensional atlas data comprises: dividing the three-dimensional atlas data into first three-dimensional atlas data and second three-dimensional atlas data; The first three-dimensional atlas data is converted into two-dimensional atlas data by the method of arranging in rows; The second three-dimensional map data is converted into two-dimensional map data by the method of arranging in columns. 3. The method for calibrating the retention time drift of a three-dimensional atlas as claimed in claim 2, wherein the conversion of the first three-dimensional atlas data into the two-dimensional atlas data by the method of arranging in rows comprises: Several of the three-dimensional atlas data are represented by a three-dimensional matrix, and the three-dimensional matrix is represented as m*n*k, wherein m is the number of retention time points, n is the number of wavelength points, and k is the number of samples; The three-dimensional matrix is converted into a two-dimensional matrix by means of row arrangement, and the two-dimensional matrix is expressed as m*(n*k). 4. The method for calibrating the retention time drift of a three-dimensional atlas as claimed in claim 2, wherein the conversion of the second three-dimensional atlas data into the two-dimensional atlas data by the method of arranging in columns comprises: Several pieces of the three-dimensional atlas data are represented by a three-dimensional matrix, and the three-dimensional matrix is represented as m*n*k; The three-dimensional matrix is converted into a two-dimensional matrix by means of column arrangement, and the two-dimensional matrix is expressed as (m*n)*k. 5. The method for calibrating the retention time drift of the three-dimensional atlas according to claim 1, wherein the correction of the retention time drift of the components in the two-dimensional atlas data comprises: using the icoshift method to correct the retention time drift of the two-dimensional atlas data. Retention time drift of components was corrected. 6. The method for correcting the retention time drift of a three-dimensional atlas as claimed in claim 1, wherein the reverse rearrangement of the corrected two-dimensional atlas data into the three-dimensional atlas data comprises: The two-dimensional atlas data is represented by a two-dimensional matrix, and the two-dimensional matrix is represented as m*(n*k); Split the two-dimensional matrix into m*n*k by row. 7. The method for correcting the retention time drift of a three-dimensional atlas as claimed in claim 1, wherein the reverse rearrangement of the corrected two-dimensional atlas data into the three-dimensional atlas data comprises: The two-dimensional atlas data is represented by a two-dimensional matrix, and the two-dimensional matrix is represented as (m*n)*k; Split the two-dimensional matrix into m*n*k by columns. 8. A device for calibrating the retention time drift of a three-dimensional atlas, characterized in that, comprising: an acquisition module for acquiring 3D map data; a conversion module for converting the three-dimensional atlas data into two-dimensional atlas data; a correction module for correcting the retention time drift of the components in the two-dimensional atlas data; The reverse rearrangement module is used to reversely rearrange the corrected two-dimensional map data into three-dimensional map data. 9. A device for correcting time drift for three-dimensional atlas, characterized by comprising a processor, a memory, and a computer program stored in the memory and configured to be executed by the processor, the processor executing the The computer program implements the method for correcting the retention time drift of a three-dimensional map according to any one of claims 1 to 7. 10. A computer-readable storage medium, characterized in that the computer-readable storage medium comprises a stored computer program, wherein, when the computer program is run, the device where the computer-readable storage medium is located is controlled to perform as claimed in the claims The method for correcting the retention time drift of the three-dimensional spectrum according to any one of 1 to 7.

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