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1. 发明申请

WO2009091933A2 SYSTEMS, METHODS, AND COMPUTER-READABLE MEDIUM FOR DETERMINING COMPOSITION OF CHEMICAL CONSTITUENTS IN A COMPLEX MIXTURE 审中-公开
标题翻译：确定复合混合物中化学成分组成的系统，方法和计算机可读介质
公开(公告)号：WO2009091933A2
公开(公告)日：2009-07-23
申请号：PCT/US2009031168
申请日：2009-01-15
申请人： METABOLON INC , MILGRAM K ERIC , BARRETT THOMAS , EVANS ANNE M
发明人： MILGRAM K ERIC , BARRETT THOMAS , EVANS ANNE M
IPC分类号： G01N30/72 , G01N30/88
CPC分类号： G01N30/8675 , G01N30/7233 , G01N30/8651 , G01N30/8665 , G06F19/703 , H01J49/0036
摘要： Systems, methods, and computer-readable media for determining composition of chemical constituents in a complex mixture are disclosed. According to one aspect, a method for determining composition of chemical constituents in a complex mixture includes generating, using a separation tool and a mass spectrometer, separation and mass spectrometry data of a sample, wherein the separation data includes peak information and wherein the mass spectrometry data includes primary and secondary mass spectrometry data. The analysis results, including the generated separation and mass spectrometry data, are collected and stored. A chemical constituent of the sample is determined by comparing the analysis results to a library of information indicating characteristics of chemical entities, where the comparison is based on the separation and mass spectrometry information. The library of information includes data generated by the separation tool and mass spectrometer, and also includes separation and mass spectrometry data for both identified and unidentified chemical entities. An indication of the chemical constituent of the sample is made available in human-accessible form.
摘要翻译：公开了用于确定复杂混合物中化学成分组成的系统，方法和计算机可读介质。根据一个方面，用于确定复杂混合物中化学成分的组成的方法包括使用分离工具和质谱仪产生样品的分离和质谱数据，其中分离数据包括峰值信息，并且其中质谱法数据包括主要和次要质谱数据。收集并存储分析结果，包括生成的分离和质谱数据。通过将分析结果与指示化学实体特征的信息库比较来确定样品的化学成分，其中比较基于分离和质谱信息。信息库包括由分离工具和质谱仪生成的数据，还包括识别和未识别化学实体的分离和质谱数据。样品的化学成分指示以人类可及的形式提供。

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