Method And System Using Computer Simulation For The Quantitative Analysis Of Glycan Biosynthesis

摘要

This invention provides a quantitative analysis of glycan biosynthesis along meta pathways using computer simulation for comparing a computer generated spectrum to experimental data to quantitatively track the biosynthesis. Computer simulating the mass spectra of isotopic detection of aminosugars with glutamine experiments allows modeling the glycan biosynthesis over time, via changes in the 14N and 15N isotope abundance levels, to estimate the relative abundance of molecules involved in glycan biosynthesis, from experimental mass spectra. Gradient search optimization is used to maximize the coefficient of determination between the experimental spectrum and the simulated spectrum. These relative abundances are then fed into a pathway simulation model to analyze glycan biosynthesis. Simulating a mass spectrum allows reconfirming the identification, quantifying the isotopic configurations and obtaining the relative abundance of each as samples are taken at periodic intervals, which is then organized to allow tracking the changes in abundance levels over time.