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Mass spectrum data library searching method and system based on Bayesian posterior probability model

A posterior probability, mass spectrometry data technology, applied in chemical information database system, chemical information data warehouse, chemical structure search and other directions, to achieve the effect of accurate search results

Active Publication Date: 2021-12-03
JINAN UNIVERSITY +1
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

Therefore, it can solve the existing shortcomings of identifying the molecular formula of substances through database search, and is helpful to improve the accuracy and efficiency of identification.

Method used

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  • Mass spectrum data library searching method and system based on Bayesian posterior probability model
  • Mass spectrum data library searching method and system based on Bayesian posterior probability model
  • Mass spectrum data library searching method and system based on Bayesian posterior probability model

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0052] Mass spectrometry data library search method based on Bayesian posterior probability model, such as figure 1 shown, including the following steps:

[0053] According to the information of the standard substance, measure the molecular mass of the standard substance, obtain the measurement error, and then calculate the standard deviation of the measurement error;

[0054] Build a database of chemical molecular formulas;

[0055] Taking the molecular mass of each molecular formula in the chemical molecular formula database as the mean value and the standard deviation of the measurement error as the standard deviation, a normal distribution function is established;

[0056] Calculate the upper limit and lower limit of the mass number measured by the mass spectrum within the set database search error range;

[0057] The probability that a certain molecular formula is the molecular formula of the substance measured by mass spectrometry within the set database search error r...

Embodiment 2

[0076] Mass spectrometry data search system based on Bayesian posterior probability model, such as image 3 shown, including:

[0077] The standard substance molecular mass measurement module is used to measure the molecular mass of the standard substance, obtain the measurement error, and then calculate the standard deviation of the measurement error;

[0078] The measurement error calculation module is used to calculate the standard deviation of the measurement error;

[0079] The chemical molecular formula database building module is used to construct the chemical molecular formula database;

[0080] A normal distribution function building module is used to set up a normal distribution function with the molecular mass of each molecular formula in the chemical molecular formula database as the mean value and the standard deviation of the measurement error as the standard deviation;

[0081] Mass spectrum measured mass number calculation module, used to calculate the upper ...

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Abstract

The invention discloses a mass spectrum database searching method based on a Bayesian posterior probability model, which comprises the following steps: measuring the molecular mass of a standard substance to obtain a measurement error, and further calculating the standard deviation of the measurement error; constructing a chemical molecular formula database; establishing a normal distribution function by taking the molecular mass of each molecular formula in the database as a mean value and taking the standard deviation of the measurement errors as a standard deviation; calculating the upper limit and the lower limit of the mass number measured by the mass spectrum in a set database search error range; setting a prior probability and calculating; setting the frequency of the molecular formula in the database as a first frequency, and calculating a first probability according to the prior probability and the first frequency; and according to the prior probability, the first frequency and the first probability, calculating the posterior probability that the molecular formula of the measured substance is a certain molecular formula recorded in a database to obtain a search result. According to the method, the influence of instrument performance on the search result is considered; meanwhile, the search result is subjected to possibility analysis from the probability perspective, and the defects of an existing search mode are overcome.

Description

technical field [0001] The invention relates to the research fields of mass spectrometry technology and analytical chemistry, in particular to a mass spectrometry data database search method and system based on a Bayesian posterior probability model. Background technique [0002] The relative molecular mass and its corresponding chemical molecular formula are important information for qualitative identification of substances. Mass spectrometry can obtain the relative molecular mass of the substance by detecting the charged mass-to-charge ratio of the substance, and then obtain the chemical molecular formula of the substance through the relative molecular mass. After mass spectrometry measures the molecular mass of a substance, the molecular formula of the measured substance can be quickly identified by searching the database containing the molecular weight and molecular formula of the substance, and the possible molecular formula can also be calculated by calculation (CN1037...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/90G16C20/40
CPCG16C20/90G16C20/40Y02P90/30
Inventor 何庆瑜潘全威张鹏伟洪玲
Owner JINAN UNIVERSITY
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