Quick analysis method of chemical structure

Abstract

The invention provides a quick analysis method of a chemical structure. The method comprises the following steps that a gas phase or liquid phase mixture is directly fed into a gas phase or liquid phase mass spectrometer; then, a primary mass spectrum of each ingredient in the mixture is obtained by a soft ionization method; then, parameters are changed so as to add one or a plurality of perturbation to obtain a two-dimensional mass spectrum; then, the two-dimensional mass spectrum is analyzed by a dynamic entropy minimum method; each independent ion and the corresponding dynamic process are found; next, the chemical formula of each independent ion is calculated by using high-resolution mass-to-charge ratio data of the independent ions, or the structure formula of each independent ion is determined by the comparison with the existing independent ion and dynamic database; further, the chemical formula or chemical structure of each ingredient in the mixture is determined. The method has the advantages that the demand on original samples is small; the samples do not need preprocessing; the operation is simple and convenient; the analysis result is accurate; the quick analysis on the structures of unknown substances and known substances in the mixture by the gas phase / liquid phase mass spectrometer is facilitated.

Description

technical field [0001] This application specifically relates to a method for rapid analysis of chemical structures, which is used to quickly discover the chemical formulas or chemical structures of various unknown and known components in a mixture, and belongs to the field of chemical analysis. Background technique [0002] Discovering the structure of unknown components in mixtures is a fascinating field with wide-ranging applications. For example, among various traditional Chinese medicine ingredients, many unknown ingredients are still unknown, and their medicinal value and commercial value are urgently needed to be developed. However, analyzing unknown components in mixtures can also be challenging. For example, nuclear magnetic resonance spectroscopy (NMR Spectroscopy) is a common technical means in the field of chemical analysis. Using NMR spectroscopy to analyze the structure of unknown substances can obtain its structure very accurately. However, using NMR spectros...

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Problems solved by technology

However, there are still many difficulties in using mass spectrometry to analyze unknowns in mixtures, such as:

[0006] 1) Usually, the use of mass spectrometry to analyze the unknowns in the mixture requires the use of MS n Technology, that is, tandem mass spectrometry technology, and tandem mass spectrometry technology will bring a lot of information, many mass spectrometer ion fragments obtained in different collision energy segments are mixed together, which greatly interferes with the analysis of mass spectrometry, thus increasing the difficulty of mass spectrometry analysis; In addition, With the increase of the number of secondary mass spectra, more and more mass spectrum information, the greater the complexity, the analysis of its structure becomes more and more difficult

[0007] 2) Compared with liquid phase components, the structural analysis of gas phase components is actually very difficult

For the analysis and identification of unknown components in gas phase components, there is no effective technology today, the main reason is that it is very difficult to enrich and purify unknown components in gas phase

Moreover, due to the strong non-polarity and small molecular weight of the gas phase components, it is difficult to be charged in the liquid phase mass spectrometer, so it is difficult to detect with the liquid phase mass spectrometer, so the qualitative is very difficult

[0008] 3) Due to the complexity of mass spectrometry technology, it is difficult to analyze the unknown mass spectrum. It usually requires a variety of professional knowledge and experience, so it needs senior professionals to carry out, the cost is high, and the number of professionals is small, so it limits Application of Mass Spectrometry in Composition and Structure Analysis of Unknowns

[0009] 4) Due to its complexity and high requirements for personnel, the existing methods cannot be automatically analyzed by instruments

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