阅读说明：本技术 一种针对三维图谱保留时间漂移校正方法、装置 (Correction method and device for retention time drift of three-dimensional map ) 是由 张祥志 李保琼 于 2019-10-29 设计创作，主要内容包括：本发明公开了一种针对三维图谱保留时间漂移校正方法,所述方法包括：获取三维图谱数据；将所述三维图谱数据转换为二维图谱数据；对所述二维图谱数据中组分的保留时间漂移进行校正；将校正后的所述二维图谱数据反向重排为三维图谱数据。采用本发明,可以实现对三维图谱的校正。(The invention discloses a method for correcting retention time drift of a three-dimensional map, which comprises the following steps: acquiring three-dimensional map data; converting the three-dimensional atlas data into two-dimensional atlas data; correcting retention time drift of components in the two-dimensional map data; and reversely rearranging the corrected two-dimensional map data into three-dimensional map data. By adopting the invention, the correction of the three-dimensional map can be realized.)

1. A method for correcting retention time drift of a three-dimensional atlas is characterized by comprising the following steps:

acquiring three-dimensional map data;

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

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

and reversely rearranging the corrected two-dimensional map data into three-dimensional map data.

2. The method for three-dimensional atlas retention time drift correction of claim 1, where converting the three-dimensional atlas data into two-dimensional atlas data comprises:

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

converting the first three-dimensional map data into two-dimensional map data by adopting a line arrangement method;

and converting the second three-dimensional map data into two-dimensional map data by a column arrangement method.

3. The method for correcting for three-dimensional atlas retention time drift of claim 2, wherein the converting the first three-dimensional atlas data into two-dimensional atlas data using a line-by-line method comprises:

representing a plurality of three-dimensional map data by using a three-dimensional matrix, wherein the three-dimensional matrix is represented by m ＊ n ＊ k, m is a retention time point number, n is a wavelength point number, and k is a sample number;

the three-dimensional matrix is converted into a two-dimensional matrix by a row arrangement method, and the two-dimensional matrix is represented as m ＊ (n ＊ k).

4. The method for correcting for three-dimensional atlas retention time drift of claim 2, wherein the converting the second three-dimensional atlas data into two-dimensional atlas data using a column-wise arrangement method comprises:

representing a plurality of the three-dimensional map data by using a three-dimensional matrix, wherein the three-dimensional matrix is represented as m ＊ n ＊ k;

the three-dimensional matrix is converted into a two-dimensional matrix by a column arrangement method, and the two-dimensional matrix is represented as (m ＊ n) ＊ k.

5. The method of claim 1 for correcting retention time drift for a three-dimensional atlas, wherein correcting for retention time drift of components in the two-dimensional atlas data comprises: retention time drift of components in the two-dimensional profile data is corrected using the icoshift method.

6. The method for correcting for three-dimensional atlas retention time drift of claim 1, wherein the inverse rebinning of the corrected two-dimensional atlas data into three-dimensional atlas data comprises:

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

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

7. The method for correcting for three-dimensional atlas retention time drift of claim 1, wherein the inverse rebinning of the corrected two-dimensional atlas data into three-dimensional atlas data comprises:

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

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

8. A device for correcting retention time drift for a three-dimensional atlas, comprising:

the acquisition module is used for acquiring three-dimensional map data;

the conversion module is used for converting the three-dimensional map data into two-dimensional map data;

the correction module is used for correcting retention time drift of components in the two-dimensional map data;

and the reverse rearrangement module is used for reversely rearranging the corrected two-dimensional map data into three-dimensional map data.

9. A time-retention drift correction apparatus for a three-dimensional atlas, comprising a processor, a memory, and a computer program stored in the memory and configured to be executed by the processor, the processor implementing the time-retention drift correction method for a three-dimensional atlas according to any of claims 1 to 7 when executing the computer program.

10. A computer-readable storage medium, comprising a stored computer program, wherein the computer program, when executed, controls an apparatus in which the computer-readable storage medium is located to perform the method for three-dimensional atlas retention time drift correction according to any of claims 1-7.

Technical Field

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

Background

High performance liquid chromatography has been widely used in many fields such as food, medicine and environment because of its advantages such as reusable chromatographic column, high separation efficiency and high analysis speed. In addition, HPLC (High-Performance Liquid Chromatography) can be provided with different detectors, thereby further widening the application field of HPLC (High-Performance Liquid Chromatography). When analyzing samples with more complex compositions, the two-dimensional maps are not sufficient to reveal all or most of the active components in the target system, i.e., the two-dimensional maps contain a smaller amount of information. In this case, it is usually necessary to obtain more information to realize quality control (quantitative analysis) of a complex system, and a three-dimensional map containing more information can be obtained by using a combination instrument such as HPLC-PAD (High-Performance Liquid Chromatography-photonic Array Detection), GC-MS, and LC-MS. The commonly used combination instrument in daily detection is HPLC-PAD, because the combination technology is common, simple to operate and capable of fulfilling the task of revealing the overall characteristics of the analysis sample, so that the combination instrument has strong practicability and effectiveness in complex sample analysis.

Ideally, the retention times are consistent when the same component in different samples is measured using the same chromatographic conditions. However, during the experiment, the retention time drifts to become a common phenomenon in the chromatographic analysis due to small changes in mobile phase composition, temperature, pressure, instability of the chromatographic instrument, mutual interference among components, and the like. The occurrence of the peak shift inevitably occurs in the experimental process, and the accuracy of the quantitative analysis result is affected by the occurrence of the peak shift. That is, when the retention time drift occurs, it is necessary to correct the component signals having the retention time drift using an effective retention time drift correction method, thereby improving the accuracy and reliability of the analysis result.

Currently, many methods that can be used for retention time drift correction have been reported in the literature, including ASSD, COW, icoshift, and the like. These methods are currently used mostly for the correction of the retention time drift of two-dimensional maps.

Although three-dimensional maps have been readily available in experimental assays and are increasingly used for simultaneous quantitative analysis of multiple components in complex samples, the methods available for three-dimensional map correction have been relatively less studied than the more numerous methods for two-dimensional map retention time drift correction.

Disclosure of Invention

In order to solve the above problems, the present invention provides a method and an apparatus for correcting drift of retention time of a three-dimensional atlas, which can perform drift correction on the three-dimensional atlas.

Based on this, the invention provides a method for correcting retention time drift of a three-dimensional atlas, which comprises the following steps:

acquiring three-dimensional map data;

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

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

and reversely rearranging the corrected two-dimensional map data into three-dimensional map data.

Wherein converting the three-dimensional atlas data into two-dimensional atlas data comprises:

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

converting the first three-dimensional map data into two-dimensional map data by adopting a line arrangement method;

and converting the second three-dimensional map data into two-dimensional map data by a column arrangement method.

Wherein the converting the first three-dimensional atlas data into two-dimensional atlas data by a line-wise arrangement method comprises:

representing a plurality of the three-dimensional atlas data by using a three-dimensional matrix, wherein the three-dimensional matrix is represented by m x n x k, m is the number of retention time points (row number), n is the number of wavelength points (column number), and k is the number of samples (layer number);

and converting the three-dimensional matrix into a two-dimensional matrix by adopting a row arrangement method, wherein the two-dimensional matrix is represented as m (n) k.

Wherein the converting the second three-dimensional atlas data into two-dimensional atlas data by a column-wise arrangement method comprises:

representing a plurality of the three-dimensional atlas data by using a three-dimensional matrix, wherein the three-dimensional matrix is represented as m x n x k;

the three-dimensional matrix is converted into a two-dimensional matrix by a column-wise arrangement method, and the two-dimensional matrix is represented as (m × n) × k.

Wherein correcting for retention time drift of components in the two-dimensional map data comprises: retention time drift of components in the two-dimensional profile data is corrected using the icoshift method.

Wherein the reversely rearranging the corrected two-dimensional atlas data into three-dimensional atlas data comprises:

the two-dimensional atlas data is represented by a two-dimensional matrix, the two-dimensional matrix being represented as m x (n k);

splitting the two-dimensional matrix into m n k by rows.

Wherein the reversely rearranging the corrected two-dimensional atlas data into three-dimensional atlas data comprises:

the two-dimensional atlas data is represented by a two-dimensional matrix, the two-dimensional matrix being represented as (m x n) k;

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

The embodiment of the invention also provides a device for correcting the retention time drift of the three-dimensional atlas, which comprises:

the acquisition module is used for acquiring three-dimensional map data;

the conversion module is used for converting the three-dimensional map data into two-dimensional map data;

the correction module is used for correcting retention time drift of components in the two-dimensional map data;

and the reverse rearrangement module is used for reversely rearranging the corrected two-dimensional map data into three-dimensional map data.

The embodiment of the invention also provides a three-dimensional atlas retention time drift correction device, which comprises a processor, a memory and a computer program stored in the memory and configured to be executed by the processor, wherein the processor realizes the three-dimensional atlas retention time drift correction method when executing the computer program.

The embodiment of the present invention further provides a computer-readable storage medium, which is characterized in that the computer-readable storage medium includes a stored computer program, and when the computer program runs, the apparatus where the computer-readable storage medium is located is controlled to execute the above method for correcting the retention time drift of the three-dimensional atlas.

By adopting the invention, firstly, three-dimensional map data is obtained; converting the three-dimensional atlas data into two-dimensional atlas data; correcting retention time drift of components in the two-dimensional map data; and reversely rearranging the corrected two-dimensional map data into three-dimensional map data. By adopting the invention, the converted two-dimensional map can be corrected by using the existing high-efficiency correction method for the retention time drift of the two-dimensional map, and then the corrected three-dimensional map is obtained by reversely rearranging data, thereby realizing the correction of the retention time drift of the three-dimensional map.

Drawings

In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings used in the description of the embodiments or the prior art will be briefly described below, it is obvious that the drawings in the following description are only some embodiments of the present invention, and for those skilled in the art, other drawings can be obtained according to the drawings without creative efforts.

FIG. 1 is a schematic diagram of a three-dimensional atlas retention time drift correction method provided by an embodiment of the invention;

fig. 2 is a schematic diagram of a device for correcting retention time drift of a three-dimensional atlas according to an embodiment of the present invention.

Detailed Description

The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.

Fig. 1 is a schematic diagram of a three-dimensional atlas retention time drift correction method provided by an embodiment of the present invention, where the method includes:

s101, acquiring three-dimensional map data;

a three-dimensional spectrum containing more information of the sample than a two-dimensional spectrum can be obtained by using a combined instrument of HPLC-PAD, GC-MS, LC-MS and the like. A more common combination instrument used in routine testing is an HPLC-PAD device.

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

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

converting the first three-dimensional map data into two-dimensional map data by adopting a line arrangement method;

and converting the second three-dimensional map data into two-dimensional map data by a column arrangement method.

Wherein the converting the first three-dimensional atlas data into two-dimensional atlas data by a line-wise arrangement method comprises:

representing a plurality of the three-dimensional atlas data by using a three-dimensional matrix, wherein the three-dimensional matrix is represented by m x n x k, m is the number of retention time points (row number), n is the number of wavelength points (column number), and k is the number of samples (layer number);

and converting the three-dimensional matrix into a two-dimensional matrix by adopting a row arrangement method, wherein the two-dimensional matrix is represented as m (n) k.

Wherein the converting the second three-dimensional atlas data into two-dimensional atlas data by a column-wise arrangement method comprises:

representing a plurality of the three-dimensional atlas data by using a three-dimensional matrix, wherein the three-dimensional matrix is represented as m x n x k;

the three-dimensional matrix is converted into a two-dimensional matrix by a column-wise arrangement method, and the two-dimensional matrix is represented as (m × n) × k.

S103, correcting retention time drift of components in the two-dimensional map data;

wherein correcting for retention time drift of components in the two-dimensional map data comprises: retention time drift of components in the two-dimensional profile data is corrected using the icoshift method.

The icoshift method is an efficient two-dimensional map correction method, and corrects a map needing to be corrected by taking a user-defined reference map as a target in a user-defined map interval so as to maximize the correlation between the reference map and the target map. Namely, the method comprises three main steps of (1) customizing the number of segments by a user; (2) maximizing the correlation of the maps in the segmentation interval by fast Fourier transform; (3) and (5) signal reconstruction.

And S104, reversely rearranging the corrected two-dimensional map data into three-dimensional map data.

Wherein the reversely rearranging the corrected two-dimensional atlas data into three-dimensional atlas data comprises:

the two-dimensional atlas data is represented by a two-dimensional matrix, the two-dimensional matrix being represented as m x (n k);

splitting the two-dimensional matrix into m n k by rows.

Wherein the reversely rearranging the corrected two-dimensional atlas data into three-dimensional atlas data comprises:

the two-dimensional atlas data is represented by a two-dimensional matrix, the two-dimensional matrix being represented as (m x n) k;

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

The three-dimensional atlas data includes m x n x k that splits the two-dimensional atlas data by rows, and m x n x k that splits the two-dimensional matrix by columns.

The contour projection drawings of the three-dimensional maps before and after correction can be obtained, and the effectiveness of the correction method is verified by comparing the consistency of retention time drift in the contour projection drawings.

By adopting the method and the device, the data information quantity of the obtained two-dimensional map data is completely consistent with that of the three-dimensional map, namely, no information is lost, so that the integrity of the data information is ensured. In addition, the existing efficient two-dimensional map correction method can be used for correcting the retention time drift through the conversion of data dimensions, and then the corrected three-dimensional map is obtained through reverse rearrangement of data, so that the goal of correcting the retention time drift of the three-dimensional map is achieved.

Fig. 2 is a schematic diagram of a three-dimensional atlas retention time drift correction apparatus provided by an embodiment of the present invention, the apparatus includes:

an obtaining module 201, configured to obtain three-dimensional map data;

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

a correction module 203 for correcting retention time drift of components in the two-dimensional map data;

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

Technical features and technical effects of the device for correcting the retention time drift of the three-dimensional map provided by the embodiment of the invention are the same as those of the method provided by the embodiment of the invention, and are not repeated herein.

The embodiment of the invention also provides a three-dimensional atlas retention time drift correction device, which comprises a processor, a memory and a computer program stored in the memory and configured to be executed by the processor, wherein the processor realizes the three-dimensional atlas retention time drift correction method when executing the computer program.

The embodiment of the present invention further provides a computer-readable storage medium, which is characterized in that the computer-readable storage medium includes a stored computer program, and when the computer program runs, the apparatus where the computer-readable storage medium is located is controlled to execute the above method for correcting the retention time drift of the three-dimensional atlas.

The logic and/or steps represented in the flowcharts or otherwise described herein, e.g., an ordered listing of executable instructions that can be considered to implement logical functions, can be embodied in any computer-readable medium for use by or in connection with an instruction execution system, apparatus, or device, such as a computer-based system, processor-containing system, or other system that can fetch the instructions from the instruction execution system, apparatus, or device and execute the instructions. For the purposes of this description, a "computer-readable medium" can be any means that can contain, store, communicate, propagate, or transport the program for use by or in connection with the instruction execution system, apparatus, or device.

More specific examples (a non-exhaustive list) of the computer-readable medium would include the following: an electrical connection (electronic device) having one or more wires, a portable computer diskette (magnetic device), a Random Access Memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or flash memory), an optical fiber device, and a portable compact disc read-only memory (CDROM). Additionally, the computer-readable medium could even be paper or another suitable medium upon which the program is printed, as the program can be electronically captured, via for instance optical scanning of the paper or other medium, then compiled, interpreted or otherwise processed in a suitable manner if necessary, and then stored in a computer memory.

It should be understood that portions of the present invention may be implemented in hardware, software, firmware, or a combination thereof. In the above embodiments, the 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, any one or combination of the following techniques, which are known in the art, may be used: a discrete logic circuit having a logic gate circuit for implementing a logic function on a data signal, an application specific integrated circuit having an appropriate combinational logic gate circuit, a Programmable Gate Array (PGA), a Field Programmable Gate Array (FPGA), or the like.

It is noted that, in this document, relational terms such as "first" and "second," and the like, may be used solely to distinguish one entity or action from another entity or action without necessarily requiring or implying any actual such relationship or order between such entities or actions. Also, the terms "comprises," "comprising," or any other variation thereof, are intended to cover a non-exclusive inclusion, such that a process, method, article, or apparatus that comprises a list of elements does not include only those elements but may include other elements not expressly listed or inherent to such process, method, article, or apparatus. Without further limitation, an element defined by the phrase "comprising an … …" does not exclude the presence of other identical elements in a process, method, article, or apparatus that comprises the element.

The above description is only a preferred embodiment of the present invention, and it should be noted that, for those skilled in the art, various modifications and substitutions can be made without departing from the technical principle of the present invention, and these modifications and substitutions should also be regarded as the protection scope of the present invention.