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CN-122016992-A - Automated quantitative analysis method, system, device, medium and program product for mass spectrometry detection data

CN122016992ACN 122016992 ACN122016992 ACN 122016992ACN-122016992-A

Abstract

The application provides an automatic quantitative analysis method, a system, equipment, a medium and a program product of mass spectrum detection data, wherein the method comprises the steps of obtaining mass spectrum detection data of a mixed standard sample and determining a response signal of a target analyte based on the mass spectrum detection data; the method comprises the steps of constructing at least two candidate standard curves for describing the corresponding relation between response signals of target analytes and the concentration of the target analytes based on the response signals, screening the candidate standard curves based on at least one evaluation index to determine target standard curves meeting preset conditions, automatically switching internal standard data when the candidate standard curves do not meet the preset conditions, reconstructing the candidate standard curves and executing screening until the target standard curves are obtained, and calculating the quantitative concentration of samples to be analyzed based on the target standard curves to obtain quantitative analysis results of the target analytes. The application realizes the full-flow automatic processing of quantitative analysis of mass spectrum detection data, reduces the manual operation intensity and improves the data processing efficiency.

Inventors

  • DU JIE
  • WU HONGQIANG
  • DENG JUNLIANG

Assignees

  • 上海百趣生物医学科技有限公司

Dates

Publication Date
20260512
Application Date
20260413

Claims (10)

  1. 1. An automated quantitative analysis method for mass spectrometry detection data, comprising: Acquiring mass spectrum detection data of a mixed standard sample, and determining a response signal of a target analyte in the mixed standard sample based on the mass spectrum detection data; constructing at least two candidate standard curves for describing the corresponding relation between the response signal of the target analyte and the concentration of the target analyte based on the response signal; Screening the candidate standard curves based on at least one evaluation index to determine target standard curves meeting preset conditions; When the candidate standard curve does not meet the preset condition, automatically switching internal standard data, reconstructing the candidate standard curve and executing screening until the target standard curve is obtained; And calculating the quantitative concentration of the sample to be analyzed based on the target standard curve so as to obtain a quantitative analysis result of the target analyte in the sample to be analyzed.
  2. 2. The automated quantitative analysis method of mass spectrometry detection data of claim 1, wherein the step of determining a response signal for a target analyte in a mixed standard sample based on the mass spectrometry detection data comprises: Based on the characteristics of data acquisition frequency and local scanning density, performing self-adaptive smoothing on mass spectrum original signals of the mixed standard sample, and separating the signals by combining dynamic background noise modeling to extract target signal components; Performing multi-scale feature analysis on the target signal component in a time-scale joint domain, and positioning candidate peaks of the target analyte by identifying extremum propagation tracks under different scales; based on a preset time axis drift correction model, and carrying out multidimensional verification on the candidate peaks by combining response signals of internal standard data so as to determine characteristic peaks corresponding to target analytes; modeling the characteristic peaks, and decomposing the overlapped peaks based on the iterative optimized separation process to obtain response signals of target analytes in the mixed standard sample.
  3. 3. The automated quantitative analysis method of mass spectrometry detection data of claim 2, further comprising performing a compensation process for samples of the mixed standard sample for which no characteristic peak corresponding to the target analyte is identified, the compensation process comprising: Constructing a reference sample set based on standard samples which belong to the same detection batch as the mixed standard samples and have identified characteristic peaks of target analytes, and acquiring retention time distribution sequences corresponding to the characteristic peaks in the reference sample set; Calculating a corresponding retention time median based on the retention time distribution sequence; Constructing an integral window based on the median of the retention time and combined with a preset integral bandwidth; mapping the integration window to a corresponding position on a sample time axis where the characteristic peak is not identified, and performing integration processing within the integration window to obtain a compensated response signal of the target analyte in the sample where the characteristic peak is not identified.
  4. 4. The automated quantitative analysis method of mass spectrometry detection data according to claim 1, wherein the step of screening the candidate standard curves based on at least one evaluation index to determine a target standard curve satisfying a preset condition comprises: Establishing a multidimensional evaluation matrix comprising fitting goodness, quantitative accuracy, standard point number and concentration coverage; and according to preset priority logic, carrying out hierarchical screening processing on the candidate standard curves based on the multi-dimensional evaluation matrix, wherein the hierarchical screening processing comprises the following steps: Screening candidate standard curves which simultaneously meet the requirements of fitting goodness and quantitative accuracy from candidate standard curves which meet the first evaluation constraint condition, and selecting candidate standard curves with maximum number of standard points or maximum concentration coverage from the screened candidate standard curves; When candidate standard curves meeting the first evaluation constraint conditions are not screened, screening the candidate standard curves again based on second evaluation constraint conditions lower than the first evaluation constraint conditions, and selecting candidate standard curves meeting the quantitative accuracy requirement and having the concentration coverage reaching the maximum; And determining the candidate standard curve obtained by screening as the target standard curve.
  5. 5. The automated quantitative analysis method of mass spectrometry detection data according to claim 1, wherein the step of automatically switching internal standard data, reconstructing a candidate standard curve and performing screening until the target standard curve is obtained when the candidate standard curve does not satisfy the preset condition comprises: Extracting a candidate internal standard set with a mapping relation with a target analyte of the mixed standard sample from a preset internal standard database; sequentially selecting internal standard data from the candidate internal standard set as a current reference internal standard according to a preset matching priority; Normalizing the response signal of the target analyte of the mixed standard sample based on the current reference internal standard to obtain an updated response signal; Reconstructing at least two candidate standard curves and screening the candidate standard curves based on the updated response signals; And when the target standard curve meeting the preset condition is not obtained, switching to the next internal standard data in the candidate internal standard set, and re-executing the normalization processing of the response signal and the construction and screening steps of the candidate standard curve until the target standard curve is obtained.
  6. 6. The automated quantitative analysis method of mass spectrometry detection data according to claim 1, further comprising correcting a quantitative analysis result of a target analyte in the sample to be analyzed based on a preset subtraction rule, comprising: Acquiring a response signal of a blank sample belonging to the same detection batch as the sample to be analyzed, and determining a detection threshold according to a preset multiple relation; comparing the response signal of the target analyte in the sample to be analyzed with the detection threshold; If the response signal is smaller than or equal to the detection threshold value, judging that the target analyte in the sample to be analyzed is in an undetected state, and correcting a corresponding quantitative analysis result to be a preset undetected mark; If the response signal is greater than the detection threshold, determining an original quantitative value of the target analyte in the sample to be analyzed based on the target standard curve, and correcting the original quantitative value according to the response signal of the blank sample to obtain a corrected quantitative analysis result.
  7. 7. An automated quantitative analysis system for mass spectrometry detection data, comprising: the data acquisition module is used for acquiring mass spectrum detection data of the mixed standard sample; a signal processing module for determining a response signal for the target analyte based on the mass spectrometry detection data; A standard curve construction module for constructing at least two candidate standard curves for describing the correspondence between the response signal of the target analyte and the concentration thereof based on the response signal; The curve screening module is used for screening the candidate standard curves based on at least one evaluation index so as to determine target standard curves meeting preset conditions; The internal standard switching module is used for automatically switching internal standard data when the candidate standard curve does not meet the preset condition, reconstructing the candidate standard curve and executing screening until the target standard curve is obtained; And the quantitative analysis module is used for carrying out quantitative concentration calculation on the sample to be analyzed based on the target standard curve so as to obtain a quantitative analysis result of the target analyte in the sample to be analyzed.
  8. 8. An electronic device, the electronic device comprising: and a memory storing computer program instructions that, when executed, cause the processor to perform the automated quantitative analysis method of mass spectrometry detection data according to any one of claims 1 to 6.
  9. 9. A computer readable storage medium having stored thereon a computer program and/or instructions which when executed by a processor performs an automated quantitative analysis method of mass spectrometry detection data according to any of claims 1 to 6.
  10. 10. A computer program product comprising a computer program and/or instructions which, when executed by a processor, implement the automated quantitative analysis method of mass spectrometry detection data according to any one of claims 1 to 6.

Description

Automated quantitative analysis method, system, device, medium and program product for mass spectrometry detection data Technical Field The application relates to the technical field of mass spectrum data processing, in particular to an automatic quantitative analysis method, system, equipment, medium and program product of mass spectrum detection data. Background In analytical applications based on gas/liquid chromatography-tandem mass spectrometry techniques, mass spectrometry detection data are typically used for quantitative analysis of targets in samples. In the related data processing process, a corresponding relation between a target object response signal and the concentration thereof is generally established by constructing a standard curve, and a quantitative calculation is carried out on a sample based on the standard curve. In the prior art, the standard curve is usually constructed based on a preset internal standard and fitting mode. When the constructed standard curve does not meet the preset requirement, the internal standard selection or fitting condition is usually required to be manually adjusted so as to obtain a standard curve model meeting the requirement. However, the process is heavily dependent on operator experience and the selected standard curves may differ from operator to operator or from lot to lot, affecting the stability of the quantitative result. In addition, in the standard curve construction process, quantitative calculation is usually performed based on a single standard curve, and a mechanism for comparing and screening a plurality of standard curve results is lacked. When the constructed standard curve does not meet the conditions, an effective substitution strategy is lacking, and self-adaptive selection of the standard curve is difficult to realize, so that the consistency of quantitative results is poor. Therefore, how to realize automatic construction and adaptive selection of a standard curve in the quantitative analysis process of mass spectrometry detection data, so as to improve stability and consistency of quantitative results, and the method is a technical problem to be solved in the field. Disclosure of Invention Aiming at the defects of the prior art, the application provides an automatic quantitative analysis method, system, equipment, medium and program product for mass spectrum detection data, which are at least used for solving the technical problems of poor stability and consistency of quantitative results caused by manual dependence and lack of self-adaptive optimization mechanism of standard curve construction and selection in the prior art. To achieve the above objects and other advantages, some embodiments of the application provide the following aspects: In a first aspect, some embodiments of the present application provide an automated quantitative analysis method of mass spectrometry detection data, comprising: acquiring mass spectrum detection data of a mixed standard sample, and determining a response signal of a target analyte based on the mass spectrum detection data; constructing at least two candidate standard curves for describing the corresponding relation between the response signal of the target analyte and the concentration of the target analyte based on the response signal; Screening the candidate standard curves based on at least one evaluation index to determine target standard curves meeting preset conditions; When the candidate standard curve does not meet the preset condition, automatically switching internal standard data, reconstructing the candidate standard curve and executing screening until the target standard curve is obtained; And calculating the quantitative concentration of the sample to be analyzed based on the target standard curve so as to obtain a quantitative analysis result of the target analyte in the sample to be analyzed. In a second aspect, some embodiments of the present application also provide an automated quantitative analysis system for mass spectrometry detection data, comprising: the data acquisition module is used for acquiring mass spectrum detection data of the mixed standard sample; a signal processing module for determining a response signal for the target analyte based on the mass spectrometry detection data; A standard curve construction module for constructing at least two candidate standard curves for describing the correspondence between the response signal of the target analyte and the concentration thereof based on the response signal; The curve screening module is used for screening the candidate standard curves based on at least one evaluation index so as to determine target standard curves meeting preset conditions; The internal standard switching module is used for automatically switching internal standard data when the candidate standard curve does not meet the preset condition, reconstructing the candidate standard curve and executing screening until the target standard curve is obta