http://rdf.ncbi.nlm.nih.gov/pubchem/patent/WO-2011123837-A2

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filingDate 2011-04-01-04:00^^<http://www.w3.org/2001/XMLSchema#date>
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publicationDate 2011-10-06-04:00^^<http://www.w3.org/2001/XMLSchema#date>
publicationNumber WO-2011123837-A2
titleOfInvention Method and system using computer simulation for the quantitative analysis of glycan biosynthesis
abstract This invention relates to methods and systems for the quantitative analysis of glycan biosynthesis along meta pathways, and more particularly, to using a 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, so as to estimate the relative abundance of molecules involved in glycan biosynthesis, from experimental mass spectra collected from different time points. The proposed approach utilizes gradient search optimization 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. Using a computer for 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. This information can then be organized into time-series data allowing tracking the changes in abundance levels over time. These changes can then be used to analyze the data properties of glycan biosynthesis.
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