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Method for identification of the elemental composition of species of molecules

一种元素组成、种类的技术，应用在材料分离、电气元件、分析材料等方向

Active Publication Date: 2018-09-07
THERMO FISHER SCI BREMEN
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The number of candidate formulas increases exponentially with mass, making determination of high mass molecules particularly challenging

Method used

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  • Method for identification of the elemental composition of species of molecules
  • Method for identification of the elemental composition of species of molecules
  • Method for identification of the elemental composition of species of molecules

Examples

Experimental program
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Embodiment Construction

[0174] The method of the invention serves to identify the most probable elemental composition of at least one molecular species M contained in a sample and / or produced from a sample by at least one ionization method.

[0175] The method is preferably used to identify molecules (such as herbicides, insecticides, other insecticides, etc.) agents, lipids, soluble or suspended solids in leachate, metabolites, drugs, anesthetics, medicinals, toxins, extracts, and molecules derived from specific metabolites of drugs, anesthetics, medicinals, and toxins) composition. If the method of the present invention only carries out the identification of the elemental composition of molecular species (such as herbicides, insecticides, insecticides, lipids, metabolites, drugs or anesthetics) for a specific class of molecular species, then the identification of the feasible mass range can be is wider. The mass range is then typically between 50u and 3,000u, preferably between 200u and 1,000u an...

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PUM

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Abstract

Methods of identification of at least one most likely elemental composition of at least one species of molecules contained in a sample and / or originated from a sample by at least one ionisation process are provided. The method includes measuring a mass spectrum of the sample and may include reducing the measured mass spectrum to a neutral mass spectrum. The method further includes determining fora peak of interest a set of candidate species of molecules which have an expected peak with a peak position within a peak position tolerance range in the corresponding measured mass spectrum or neutral mass spectrum. An identification mass spectrum is identified for each candidate species and a range of peak positions is determined of all isotopic peaks of the identification mass spectrum. Two subscores of candidate species are determined by comparing the identification spectra with the measured or neutral mass spectrum, and final scores are calculated from the subscores. An elemental composition of the candidate species is determined having calculated final scores of the highest values.

Description

technical field [0001] The present invention provides a method of identifying one or more most probable elemental compositions of at least one species of a molecule M, in particular, a method of unique most probable elemental composition of at least one species of a molecule M. The method includes measuring the mass spectrum of the sample using a mass spectrometer. Using said method it is possible to identify one or more most probable elemental compositions of a molecular species M contained in a sample investigated by a mass spectrometer or produced by at least one ionization method from a sample investigated by a mass spectrometer. Background technique [0002] Methods for identifying one or more most probable elemental compositions of a species (mostly species of molecules) of a molecule are generally available. These methods are preferably used to identify the most probable elemental composition of molecular species such as herbicides, insecticides, other insecticides, ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N27/62
CPCG01N27/62H01J49/0036G01N30/7233G01N30/8631H01J49/34
Inventor M·斯特罗哈尔姆H·普法夫E·拉祖莫夫斯基
Owner THERMO FISHER SCI BREMEN
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