Method for quickly establishing sample ingredient mass spectrum database

Abstract

The invention discloses a method for quickly establishing a sample ingredient mass spectrum database. The method comprises the steps: utilizing analyzing equipment to analyze a sample to obtain a corresponding primary mass spectrum MS1 and a multistage mass spectrum MSn, choosing a retention time zone of the MS1, applying an entropy minimum algorithm to mass spectrum data of the zone to obtain MS1spectrum graphs of all observable pure components in the zone; recording MS1 data of all the pure components into the database; according to the MS1 spectrum graphs of all the pure components, finding corresponding MS2 spectrum graphs for one single or a plurality of m / z peaks in the MS1 spectrum graphs; guiding MS2 spectrum graphs related to the m / z peaks in the MS1 into the database; similarly,finding MSn corresponding to one single or a plurality of m / z peaks from the MS(n-1) and recording into the database; finally, analyzing all the zones containing the observable components in the MS1until the MS1 zone of the sample is completely analyzed. By means of the method disclosed by the invention, the pure primary mass spectrum can be obtained, relevance among all the mass spectrum peaksis improved, and analysis on complex samples is facilitated; especially, analysis on components of natural products is facilitated, and a component mass spectrum database of the natural products can be established.

Description

technical field [0001] The invention specifically relates to a method for rapidly establishing a mass spectrum database of components in a sample, and belongs to the field of chemical analysis. Background technique [0002] Composition analysis of complex samples is very important. For example, in the use and analysis of traditional Chinese medicine, the characteristic of traditional Chinese medicine compound treatment is to use multiple components to treat the human body together. Therefore, the analysis and identification of each component in traditional Chinese medicine is helpful for understanding the treatment of traditional Chinese medicine. At the same time, the component analysis of traditional Chinese medicine can be applied to a series of applications such as the identification of traditional Chinese medicine. Due to the ever-changing development of computer technology, the component database of complex samples is very important. After obtaining the component da...

AI Technical Summary

Problems solved by technology

Ineffective separation even with chromatographic techniques

Therefore, it is not possible to obtain a pure mass spectrum of each component for identification

In particular, the background of general LC-MS data is very large, resulting in non-main components in the sample, which are greatly affected by the background

Existing liquid chromatography mass spectrometry mainly uses multi-stage mass spectrometry (MS n ), and focus on the main peak analysis with good signal-to-noise ratio, other non-main peaks, such as peaks hidden in the background (or negative peaks, etc.), the user cannot determine whether there is a component in it, and of course there is no way to analyze it

For relatively small peaks with relatively good signal-to-noise ratios, even if it can be determined that the peaks at this retention time contain components, however, due to background interference, primary mass spectrometry (MS 1 ) is still unable to obtain a 'pure' mass spectrum conveniently

due to MS 1 Unable to get a 'pure' mass spectrum, so MS 1 The correlation of each mass spectrum peak in can not be determined; MS 2 is based on MS 1 obtained from each mass spectrum peak in the MS 1 The correlation of the individual mass spectral peaks in is uncertain, leading to 1 get MS 2 Correlation between spectra cannot be determined

In this case, MS n The mass spectrometry data of the

[0006] Secondly, since there is not yet a unified database for liquid mass spectrometry, even if the pure mass spectrum of the components in the sample is obtained, some of the components cannot be compared with the database and identify the identity of the components

[0007] Finally, for the same component in the same sample, the appearance of the pure mass spectrum obtained on the liquid chromatography mass spectrometer of different manufacturers is different, that is, there will be different abundances and different fragments, which caused a family The manufacturer's LC-MS database is not compatible with other manufacturers' databases

[0008] In summary, due to the inability to effectively separate and identify complex samples, it is also difficult to quickly establish a component mass spectrum database for complex samples

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