公开(公告)号：US07529630B2

公开(公告)日：2009-05-05

申请号：US11730983

申请日：2007-04-05

申请人： Shinichi Yamaguchi ,  Yusuke Inohana

发明人： Shinichi Yamaguchi ,  Yusuke Inohana

IPC分类号： C12Q1/04

CPC分类号： H01J49/0036 ,  G06F19/703

摘要： The present invention provides a method and an apparatus for analyzing mass analysis data for selecting a component similar to a target component quickly and accurately, based on MSn analysis for each unknown component in the sample. First, MSn analysis is performed for each of the components in the mixed sample, and based on the obtained spectral data (measured data) and the spectral data of the target component (reference data), predetermined parameters are extracted (Step S11 to S13). Next, by multivariable analysis of the parameters, the similarity between the target component and each of the components in the mixed sample is evaluated (Step S14). Finally, based on the similarity value, components similar to the target component are selected (Step S16).

摘要翻译： 本发明提供了一种用于分析质量分析数据的方法和装置，用于基于样本中的每个未知分量的MSn分析，快速准确地选择与目标分量相似的分量。 首先，对混合样本中的每个分量执行MSn分析，并且基于获得的光谱数据（测量数据）和目标分量（参考数据）的光谱数据，提取预定参数（步骤S11至S13） 。 接下来，通过参数的多变量分析，评价混合样本中的目标成分与各成分的相似度（步骤S14）。 最后，基于相似度值，选择与目标成分相似的成分（步骤S16）。

公开(公告)号：US20080073501A1

公开(公告)日：2008-03-27

申请号：US11730983

申请日：2007-04-05

申请人： Shinichi Yamaguchi ,  Yusuke Inohana

发明人： Shinichi Yamaguchi ,  Yusuke Inohana

IPC分类号： B01D59/44

CPC分类号： H01J49/0036 ,  G06F19/703

摘要： The present invention provides a method and an apparatus for analyzing mass analysis data for selecting a component similar to a target component quickly and accurately, based on MSn analysis for each unknown component in the sample. First, MSn analysis is performed for each of the components in the mixed sample, and based on the obtained spectral data (measured data) and the spectral data of the target component (reference data), predetermined parameters are extracted (Step S11 to S13). Next, by multivariable analysis of the parameters, the similarity between the target component and each of the components in the mixed sample is evaluated (Step S14). Finally, based on the similarity value, components similar to the target component are selected (Step S16).

摘要翻译： 本发明提供了一种用于分析质量分析数据的方法和装置，用于基于样本中的每个未知分量的MS分析来快速准确地选择与目标分量相似的分量。 首先，对混合样本中的每个分量执行MS＆lt; n＆gt;分析，并且基于所获得的光谱数据（测量数据）和目标分量（参考数据）的光谱数据，预定参数 （步骤S11〜S13）。 接下来，通过参数的多变量分析，评价目标成分与混合样品中的各成分的相似度（步骤S14）。 最后，根据相似度值，选择与目标成分相似的成分（步骤S16）。

公开(公告)号：US20080121793A1

公开(公告)日：2008-05-29

申请号：US11718365

申请日：2005-10-26

申请人： Shinichi Yamaguchi ,  Yusuke Inohana

发明人： Shinichi Yamaguchi ,  Yusuke Inohana

IPC分类号： H01J49/00

CPC分类号： H01J49/0081 ,  H01J49/0027

摘要： In a mass analysis of a sample, candidate compositions Y of a fragment ion produced by a dissociating operation are deduced from the mass of that fragment ion (Steps S6 to S9). If the number of the candidates Y is larger than a predetermined value (“No” in Step S10), the repetition counter of the dissociating operation is increased by one and the mass analysis of the fragment ion is performed again. If the number of the candidates is equal to or smaller than the predetermined value, the difference between the masses of the fragment ions before and after each mass-analyzing stage is calculated (Step S11). From this mass difference, the candidates Z of the desorption ion at each stage is deduced (Step S12). These candidates Z and Y are used to narrow down the candidate composition formulae X deduced from the mass of the precursor ion (Step S13). If the number of the candidates has decreased to one or become equal to or smaller than a predetermined value, the result is displayed (Steps S14 and S15). Thus reducing the number of the candidates to the lowest possible value, the present method provides the user with useful information for analyzing the molecular structure and/or composition of a sample having a large molecular weight.

摘要翻译： 在样品的质量分析中，从该片段离子的质量推导出通过解离操作产生的片段离子的候选组合物Y（步骤S6〜S9）。 如果候选Y的数量大于预定值（步骤S10中为“否”），则解离操作的重复计数器增加1，并再次执行碎片离子的质量分析。 如果候选人数等于或小于预定值，则计算每个质量分析阶段之前和之后的碎片离子的质量差（步骤S11）。 从该质量差，推导出各阶段的解吸离子的候选物Z（步骤S12）。 这些候选物Z和Y用于缩小从前体离子的质量推导的候选组成式X（步骤S13）。 如果候选人数减少到一个或变得等于或小于预定值，则显示结果（步骤S14和S15）。 因此，本方法为用户提供了用于分析具有大分子量的样品的分子结构和/或组成的有用信息。

公开(公告)号：US07763846B2

公开(公告)日：2010-07-27

申请号：US11783467

申请日：2007-04-10

申请人： Shinichi Yamaguchi ,  Yusuke Inohana

发明人： Shinichi Yamaguchi ,  Yusuke Inohana

IPC分类号： H01J49/26

CPC分类号： H01J49/0036 ,  G06F19/703

摘要： The present invention provides a method and an apparatus for analyzing mass analysis data for easily deducing the structure of an unknown substance, based on data obtained by an MSn analysis. First, the structural formula of a precursor ion of the unknown substance is deduced based on the mass-to-charge ratio of the precursor ion (Step S12), and candidate structures which have the same compositional formula as the compositional formula deduced in Step S12, by combining the structure of the known substance and known structural change patterns (Step S14). Next, fragment ion peaks expected to appear from the candidate structures are deduced (Step S15), and based on the expected fragment ion peaks, the candidate structures are ranked in the order of probability (Step S16). Then, by comparing a mass spectrum of the known substance and that of the unknown substance, a common fragment ion peak is searched. (Step S19). If a common peak exists, assuming that a partial structure of the known substance corresponding to the peak is included also in the unknown substance, the candidate structures are narrowed down based on information on the partial structure (Step S21).

摘要翻译： 本发明提供一种用于分析质量分析数据的方法和装置，用于根据通过MSn分析获得的数据容易地推导未知物质的结构。 首先，基于前体离子的质荷比（步骤S12），推导出与步骤S12中推导的组成式相同的组成式的候选结构，推断未知物质的前体离子的结构式 通过组合已知物质的结构和已知的结构变化图案（步骤S14）。 接下来，推导出从候选结构出现的碎片离子峰（步骤S15），根据预期的片段离子峰，以概率的顺序对候选结构进行排序（步骤S16）。 然后，通过比较已知物质的质谱和未知物质的质谱，搜索共同的碎片离子峰。 （步骤S19）。 如果存在共同的峰值，假设已知物质的部分结构也包含在未知物质中，则基于关于部分结构的信息来缩小候选结构（步骤S21）。

公开(公告)号：US07544931B2

公开(公告)日：2009-06-09

申请号：US11718365

申请日：2005-10-26

申请人： Shinichi Yamaguchi ,  Yusuke Inohana

发明人： Shinichi Yamaguchi ,  Yusuke Inohana

IPC分类号： H01J49/00

CPC分类号： H01J49/0081 ,  H01J49/0027

摘要： In a mass analysis of a sample, candidate compositions Y of a fragment ion produced by a dissociating operation are deduced from the mass of that fragment ion (Steps S6 to S9). If the number of the candidates Y is larger than a predetermined value (“No” in Step S10), the repetition counter of the dissociating operation is increased by one and the mass analysis of the fragment ion is performed again. If the number of the candidates is equal to or smaller than the predetermined value, the difference between the masses of the fragment ions before and after each mass-analyzing stage is calculated (Step S11). From this mass difference, the candidates Z of the desorption ion at each stage is deduced (Step S12). These candidates Z and Y are used to narrow down the candidate composition formulae X deduced from the mass of the precursor ion (Step S13). If the number of the candidates has decreased to one or become equal to or smaller than a predetermined value, the result is displayed (Steps S14 and S15). Thus reducing the number of the candidates to the lowest possible value, the present method provides the user with useful information for analyzing the molecular structure and/or composition of a sample having a large molecular weight.

摘要翻译： 在样品的质量分析中，通过解离操作产生的碎片离子的候选组合物Y从该碎片离子的质量推导出（步骤S6至S9）。 如果候补Y的数量大于预定值（步骤S10中为“否”），则解离操作的重复计数器增加1，并且再次执行碎片离子的质量分析。 如果候选人数等于或小于预定值，则计算每个质量分析阶段之前和之后的碎片离子的质量差（步骤S11）。 根据该质量差，推导出各阶段的解吸离子的候选物Z（步骤S12）。 这些候选物Z和Y用于缩小从前体离子的质量推导的候选组成式X（步骤S13）。 如果候选人数减少到一个或变得等于或小于预定值，则显示结果（步骤S14和S15）。 因此，本方法为用户提供了用于分析具有大分子量的样品的分子结构和/或组成的有用信息。

公开(公告)号：US20080067344A1

公开(公告)日：2008-03-20

申请号：US11783467

申请日：2007-04-10

申请人： Shinichi Yamaguchi ,  Yusuke Inohana

发明人： Shinichi Yamaguchi ,  Yusuke Inohana

IPC分类号： B01D59/44

CPC分类号： H01J49/0036 ,  G06F19/703

摘要： The present invention provides a method and an apparatus for analyzing mass analysis data for easily deducing the structure of an unknown substance, based on data obtained by an MSn analysis. First, the structural formula of a precursor ion of the unknown substance is deduced based on the mass-to-charge ratio of the precursor ion (Step S12), and candidate structures which have the same compositional formula as the compositional formula deduced in Step S12, by combining the structure of the known substance and known structural change patterns (Step S14). Next, fragment ion peaks expected to appear from the candidate structures are deduced (Step S15), and based on the expected fragment ion peaks, the candidate structures are ranked in the order of probability (Step S16). Then, by comparing a mass spectrum of the known substance and that of the unknown substance, a common fragment ion peak is searched. (Step S19). If a common peak exists, assuming that a partial structure of the known substance corresponding to the peak is included also in the unknown substance, the candidate structures are narrowed down based on information on the partial structure (Step S21).

摘要翻译： 本发明提供了一种用于分析质量分析数据的方法和装置，用于根据通过MS分析获得的数据容易地推导未知物质的结构。 首先，基于前体离子的质荷比（步骤S12）推导出未知物质的前体离子的结构式，以及与步骤中推导的组成式具有相同组成式的候选结构 通过组合已知物质的结构和已知的结构变化模式（步骤S14）来进行。 接下来，推导出从候选结构出现的碎片离子峰（步骤S15），根据预期的片段离子峰，以概率的顺序排列候选结构（步骤S16）。 然后，通过比较已知物质的质谱和未知物质的质谱，搜索共同的碎片离子峰。 （步骤S19）。 如果存在共同的峰值，则假设在未知物质中也包含对应于峰值的已知物质的部分结构，则基于关于部分结构的信息来缩小候选结构（步骤S21）。