Novel non-standard-dependence quantitative analysis method based on study on homologous/similar compound structure-mass-spectrum response relationship

Abstract

The invention belongs to the field of analysis, relates to a quantitative analysis method for homologous / similar compounds, and particularly relates to a quantitative compound analysis method for a complicated matrix sample which does not contain a standard substance. The method comprises the following steps of: (1) selecting a series of homologous / similar compounds, and carrying out mass-spectrum quantitative methodological study and textual research on the homologous / similar compounds; (2) carrying out zero-intercept linear fitting according to established standard curves of all the compounds; (3) carrying out structural optimization on the compounds by using molecular simulation software, and calculating related molecular descriptors; (4) carrying out establishment and verification on the relationship between the structures and mass-spectrum responses of the compounds by using the molecular simulation software; (5) carrying out qualitative analysis on the complicated matrix sample by employing related mass spectrometry technologies; (6) calculating the slope coefficients of linear fit standard curves of the verified series compounds according to a structure-mass-spectrum response relationship equation established previously; and (7) obtaining the concentrations of the compounds in the complicated matrix sample by using the fit standard curves of the series compounds. Thus, the non-standard-dependence quantitative analysis is realized.

Description

technical field [0001] The technical invention belongs to the field of analysis, and relates to the quantitative analysis of homologous / similar compounds, especially the quantitative analysis method of compounds that do not have standard substances in complex matrix samples. Background technique [0002] In complex matrix research fields such as herbal medicine, environment, food and pharmaceuticals, multi-component simultaneous quantification can reveal the content of key substances or potential active compounds, which is very important for overall quality control and effect / toxicity assessment. However, compared with qualitative analysis, quantitative analysis faces more problems and challenges. For example, there are many non-target analysis strategies that can predict the structure of unknown compounds without relying on standards, but for quantitative analysis, the lack of standards has become a very big shackle because of the different responses of each compound; in ad...

AI Technical Summary

Problems solved by technology

However, these techniques have no application examples in the quantitative research of series compounds in complex systems. The reason may be that there are many factors affecting the quantification of compounds, and no suitable quantitative indicators have been found to characterize the instrument response of compounds, etc.

[0006] This technical invention aims to solve the problem of lack of standard products in the quantitative process of homologous / serial compounds

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