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    • 2. 发明申请
    • METHOD AND SYSTEM USING COMPUTER SIMULATION FOR THE QUANTITATIVE ANALYSIS OF GLYCAN BIOSYNTHESIS
    • 使用计算机模拟方法和系统进行GLYCAN生物分析的定量分析
    • WO2011123837A2
    • 2011-10-06
    • PCT/US2011/031022
    • 2011-04-01
    • UNIVERSITY OF GEORGIA RESEARCH FOUNDATION, INC.YORK, William, S.MILLER, John, A.HAN, JunKOCHUT, Krzysztof, J.WELLS, Lance
    • YORK, William, S.MILLER, John, A.HAN, JunKOCHUT, Krzysztof, J.WELLS, Lance
    • G01N33/60G06F19/28G06F17/10
    • G06F19/12G01N33/5308G01N2400/00G01N2458/15G01N2560/00G06F19/24
    • 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.
    • 本发明涉及用于沿着元途径定量分析聚糖生物合成的方法和系统,更具体地说,涉及使用计算机模拟来比较计算机产生的光谱与实验数据以定量跟踪生物合成。 使用谷氨酰胺实验模拟氨基糖同位素检测质谱的计算机模拟聚糖生物合成随着时间的推移,通过14N和15N同位素丰度水平的变化,从实验质谱估计参与聚糖生物合成的分子的相对丰度 从不同的时间点收集。 所提出的方法利用梯度搜索优化来最大化实验光谱和模拟光谱之间的确定系数。 然后将这些相对丰度加入到通路模拟模型中以分析聚糖生物合成。 使用计算机模拟质谱允许重新确认识别,量化同位素构型,并获得每个样本的相对丰度,因为采样周期性间隔。 然后可以将该信息组织成时间序列数据,从而跟踪随时间的丰度水平的变化。 然后可以使用这些变化来分析聚糖生物合成的数据性质。
    • 5. 发明申请
    • METHOD AND SYSTEM USING COMPUTER SIMULATION FOR THE QUANTITATIVE ANALYSIS OF GLYCAN BIOSYNTHESIS
    • 使用计算机模拟方法和系统进行GLYCAN生物分析的定量分析
    • WO2011123837A3
    • 2012-04-26
    • PCT/US2011031022
    • 2011-04-01
    • UNIV GEORGIAYORK WILLIAM SMILLER JOHN AHAN JUNKOCHUT KRZYSZTOF JWELLS LANCE
    • YORK WILLIAM SMILLER JOHN AHAN JUNKOCHUT KRZYSZTOF JWELLS LANCE
    • G01N33/60G06F17/10G06F19/28
    • G06F19/12G01N33/5308G01N2400/00G01N2458/15G01N2560/00G06F19/24
    • 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.
    • 本发明涉及用于沿着元途径定量分析聚糖生物合成的方法和系统,更具体地,涉及使用计算机模拟来比较计算机产生的光谱与实验数据以定量跟踪生物合成。 使用谷氨酰胺实验模拟氨基糖同位素检测质谱的计算机模拟聚糖生物合成随着时间的推移,通过14N和15N同位素丰度水平的变化,从实验质谱估计参与聚糖生物合成的分子的相对丰度 从不同的时间点收集。 所提出的方法利用梯度搜索优化来最大化实验光谱和模拟光谱之间的确定系数。 然后将这些相对丰度加入到通路模拟模型中以分析聚糖生物合成。 使用计算机模拟质谱允许重新确认识别,定量同位素构型,并获得每个样本的相对丰度,因为采样周期性间隔。 然后可以将该信息组织成时间序列数据,从而跟踪随时间的丰富程度的变化。 然后可以使用这些变化来分析聚糖生物合成的数据性质。