Method for distinguishing structural isomers of glycans by substituting similar mass isotopes through computer simulation
AssigneeTsinghua University
InventorYiying ZHU
Life of this patent
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Abstract
The present application presents a method for distinguishing glycan structural isomers by simulating the replacement of isotopes with similar masses. In this method, an isotope within a structural isomer of a targeted glycan isomer is substituted with another isotope of a similar mass using computer simulations. This process results in a simulated glycan isomer with a slightly altered chemical formula and mass, with the mass difference being less than 0.2 Da). These simulated structural isomers can be quantified based on mass spectrometry data.
Claims13
A method for quantitatively analyzing glycan isomers based on mass spectrometry data, comprising:
- substituting, by means of computer simulation, an isotope in a structural isomer of a to-be-quantified glycan isomer with an isotope having a similar mass, to obtain a simulated glycan isomer with a changed chemical formula and mass;
- and
- quantifying the simulated glycan isomer based on the mass spectrometry data, to obtain quantitative results of different structural isomers,
- wherein a difference between a mass of the simulated glycan isomer and a mass of the to-be-quantified glycan isomer is less than or equal to 0.2 Da.
A method for quantitatively analyzing a glycopeptide containing glycan isomers in mass spectrometry data, comprising:
- substituting, by means of computer simulation, an isotope in the glycan isomer contained in the glycopeptide with an isotope having a similar mass, to obtain a simulated glycan isomer with a changed chemical formula and mass, and to obtain a glycopeptide containing the simulated glycan isomer;
- and
- quantifying, by means of a mass spectrometry data quantification software, the glycopeptide containing the simulated glycan isomer based on the mass spectrometry data, to obtain quantitative results of the glycopeptide containing the glycan isomers of different structures,
- wherein a difference between a mass of the simulated glycan isomer and a mass of the glycan isomer is less than or equal to 0.2 Da.
A device for quantitatively analyzing a glycopeptide containing glycan isomers in mass spectrometry data, the device comprising:
- B1) mass spectrometry data acquisition module configured to acquire mass spectrometry data of a sample;
- B2) glycopeptide identification module configured to identify a glycopeptide contained in the sample based on the mass spectrometry data;
- and
- B3) glycopeptide quantification module configured to quantify the glycopeptide, the glycopeptide quantification module comprising:
- B3-1) glycan isomer simulation module configured to obtain a simulated glycan isomer and a glycopeptide containing the simulated glycan isomer through computer simulation of the glycan isomers having different structures contained in the glycopeptide;
- and
- B3-2) glycopeptide quantification module configured to quantify, by means of a mass spectrometry data quantification software, the glycopeptide containing the simulated glycan isomer, to obtain quantitative results of the glycopeptide containing the glycan isomer.
Dependencies are inferred from the claim text.