首页>
外国专利>
MASS SPECTROMETRY DATA ANALYSIS METHOD, MASS SPECTROMETRY DATA ANALYSIS DEVICE, AND MASS SPECTROMETRY DATA ANALYSIS PROGRAM
MASS SPECTROMETRY DATA ANALYSIS METHOD, MASS SPECTROMETRY DATA ANALYSIS DEVICE, AND MASS SPECTROMETRY DATA ANALYSIS PROGRAM
展开▼
机译：质谱法数据分析方法，质谱法数据分析装置以及质谱法数据分析程序
展开▼
页面导航
摘要
著录项
相似文献
摘要
Provided is a mass spectrometry data analysis method for estimating the structure of an unidentified substance on the basis of data obtained by an MSn analysis, the mass spectrometry data analysis method being capable of creating a structure candidate having a high degree of freedom of a response to a structure change from an identified substance. In the mass spectrometry data analysis method according to the present invention, candidates of a partial structure obtained by eliminating a part from a structural formula of the identified substance having a similar structure to the unidentified substance to be estimated, is created (Step S1), and to each of the candidates of the partial structure of the identified substance, candidates of an identified additional partial structure given in advance are added in various combinations (Step S5). Further, all structural formulae possible in the respective combinations are created as the structure candidates of the unidentified substance (Step S6).
展开▼
机译：提供了一种质谱数据分析方法，用于基于通过MS n 分析获得的数据来估计未鉴定物质的结构，该质谱数据分析方法能够创建具有以下特征的结构候选物：识别出的物质对结构变化的高度自由响应。在根据本发明的质谱数据分析方法中，创建通过从具有与待估计的未鉴定物质相似的结构的被鉴定物质的结构式中去除一部分而获得的部分结构的候选（步骤S1），并且，以各种组合将预先给出的识别出的附加部分结构的候选添加到所识别物质的部分结构的每个候选中（步骤S5）。此外，将在各个组合中可能的所有结构式创建为未识别物质的结构候选（步骤S6）。
展开▼
