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MASS SPECTROMETRY DATA ANALYSIS SYSTEM, MASS SPECTROMETRY DATA ANALYSIS PROGRAM, AND COMPOUND ANALYSIS SYSTEM
MASS SPECTROMETRY DATA ANALYSIS SYSTEM, MASS SPECTROMETRY DATA ANALYSIS PROGRAM, AND COMPOUND ANALYSIS SYSTEM
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机译:质谱法数据分析系统,质谱法数据分析程序和化合物分析系统
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摘要
PROBLEM TO BE SOLVED: To provide a mass spectrometry data analysis system, a mass spectrometry data analysis program, and a compound analysis system for precisely identifying a parent ion or estimating the structure of the parent ion by utilizing multistage dissociation mass spectrometry data (MSn (n≥3) data), where no data are present on a database, when performing mass spectrometry by performing the multistage dissociation of the parent ion.;SOLUTION: A molecular orbital analysis, and molecular dynamic calculation are performed for the structure of a preestimated parent ion and a precursor ion at each dissociation stage, thus precisely deriving/displaying the structure of the parent ion and the structure of the precursor ion at each dissociation stage.;COPYRIGHT: (C)2004,JPO&NCIPI
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机译:解决的问题:提供质谱数据分析系统,质谱数据分析程序和化合物分析系统,以利用多级解离质谱数据(MS < Sup> n Sup>(n&ge; 3)数据),当通过执行母离子的多级解离进行质谱分析时,数据库中没有数据。;解决方案:分子轨道分析和分子动力学计算在每个解离阶段对估计的母体离子和前体离子进行结构分析,从而精确推导/显示每个解离阶段的母体离子结构和前体离子结构。;版权:(C)2004,日本特许厅
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