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公开(公告)号：US20120108448A1
公开(公告)日：2012-05-03
申请号：US12938953
申请日：2010-11-03
CPC分类号： H01J49/0036 , G16C20/20 , G16C20/90
摘要： Systems and method for curation of mass spectral libraries. In general, the systems and methods provided herein (a) obtain an experimentally derived mass spectrum of a compound of interest; (b) identify a peak in the mass spectrum that represent an experimental m/z value for an ion fragment of the compound of interest; (c) remove from the mass spectrum any peak that does not correspond to the compound of interest; and (d) replace the experimental m/z value for the peak identified in step (b) with a calculated theoretical m/z value for the ion fragment.
摘要翻译： 用于质谱图谱库的系统和方法。 通常，本文提供的体系和方法（a）获得目的化合物的实验衍生的质谱; （b）鉴定质谱中的峰，其代表感兴趣化合物的离子片段的实验m / z值; （c）从质谱中除去与目的化合物不符的峰; 和（d）用离子片段的计算理论m / z值代替步骤（b）中鉴定的峰的实验m / z值。
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公开(公告)号：US20070045190A1
公开(公告)日：2007-03-01
申请号：US11213582
申请日：2005-08-26
申请人： Xiangdong Don Li
发明人： Xiangdong Don Li
IPC分类号： B01D15/08
CPC分类号： G01N30/8665 , G01N30/8668 , G01N30/8696
摘要： In a system and method for feature alignment in chromatographic systems, the system runs a first sample through a first separation column. The system determines a first set of features for the first sample run. The system runs a second sample through a second separation column and detects a second set of features for the second sample run. The system estimates a systematic shift in features between the first sample run through the first separation column and the second sample run through the second separation column. The system adjusts the second set of features detected for the second sample run through the second separation column based on the estimated systematic shift to obtain a third set of adjusted features.
摘要翻译： 在用于色谱系统中特征校准的系统和方法中，系统通过第一分离柱运行第一样品。 系统确定第一个样品运行的第一组特征。 系统通过第二分离柱运行第二个样品，并检测第二个样品运行的第二组特征。 该系统估计在通过第一分离柱的第一样品运行和通过第二分离柱的第二样品运行之间的特征的系统偏移。 基于所估计的系统偏移，系统通过第二分离列调整针对第二样本运行检测到的第二组特征，以获得第三组经调整的特征。
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公开(公告)号：US20100057377A1
公开(公告)日：2010-03-04
申请号：US12614301
申请日：2009-11-06
申请人： Xiangdong Don Li
发明人： Xiangdong Don Li
CPC分类号： G01N30/8665 , G01N30/8668 , G01N30/8696
摘要： In a system and method for feature alignment in chromatographic systems, the system runs a first sample through a first separation column. The system determines a first set of features for the first sample run. The system runs a second sample through a second separation column and detects a second set of features for the second sample run. The system estimates a systematic shift in features between the first sample run through the first separation column and the second sample run through the second separation column. The system adjusts the second set of features detected for the second sample run through the second separation column based on the estimated systematic shift to obtain a third set of adjusted features.
摘要翻译： 在用于色谱系统中特征校准的系统和方法中，系统通过第一分离柱运行第一样品。 系统确定第一个样品运行的第一组特征。 系统通过第二分离柱运行第二个样品，并检测第二个样品运行的第二组特征。 该系统估计在通过第一分离柱的第一样品运行和通过第二分离柱的第二样品运行之间的特征的系统偏移。 基于所估计的系统偏移，系统通过第二分离列调整针对第二样本运行检测到的第二组特征，以获得第三组经调整的特征。
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公开(公告)号：US20070176088A1
公开(公告)日：2007-08-02
申请号：US11670955
申请日：2007-02-02
申请人： Xiangdong Don Li
发明人： Xiangdong Don Li
IPC分类号： B01D59/44
CPC分类号： G01N27/62
摘要： The present invention provides, inter alia, methods of analyzing mass spectral data. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.
摘要翻译： 本发明尤其提供了分析质谱数据的方法。 在一些实施方案中，所述方法可用于样品的差异分析，例如比较包含化合物的样品和包含相同化合物的代谢物的样品。 该方法也可用于鉴定和分离生物标志物。 还描述了用于执行方法的系统以及用于执行方法的计算机可读介质。
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公开(公告)号：US20100108876A1
公开(公告)日：2010-05-06
申请号：US12263210
申请日：2008-10-31
申请人： David M. Horn , Xiangdong Don Li
发明人： David M. Horn , Xiangdong Don Li
IPC分类号： B01D59/44
CPC分类号： G01N30/8682 , G01N30/7233 , G06F19/703 , H01J49/0036
摘要： The present invention provides, inter alia, methods of analyzing mass spectral data based on charge states of analyte ions. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a given compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.
摘要翻译： 本发明尤其提供了基于分析物离子的电荷状态来分析质谱数据的方法。 在一些实施方案中，所述方法可用于样品的差异分析，例如比较包含给定化合物的样品和包含相同化合物的代谢物的样品。 该方法也可用于鉴定和分离生物标志物。 还描述了用于执行方法的系统以及用于执行方法的计算机可读介质。
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公开(公告)号：US08728309B2
公开(公告)日：2014-05-20
申请号：US12614301
申请日：2009-11-06
申请人： Xiangdong Don Li
发明人： Xiangdong Don Li
IPC分类号： B01D15/08
CPC分类号： G01N30/8665 , G01N30/8668 , G01N30/8696
摘要： In a system and method for feature alignment in chromatographic systems, the system runs a first sample through a first separation column. The system determines a first set of features for the first sample run. The system runs a second sample through a second separation column and detects a second set of features for the second sample run. The system estimates a systematic shift in features between the first sample run through the first separation column and the second sample run through the second separation column. The system adjusts the second set of features detected for the second sample run through the second separation column based on the estimated systematic shift to obtain a third set of adjusted features.
摘要翻译： 在用于色谱系统中特征校准的系统和方法中，系统通过第一分离柱运行第一样品。 系统确定第一个样品运行的第一组特征。 系统通过第二分离柱运行第二个样品，并检测第二个样品运行的第二组特征。 该系统估计在通过第一分离柱的第一样品运行和通过第二分离柱的第二样品运行之间的特征的系统偏移。 基于所估计的系统偏移，系统通过第二分离列调整针对第二样本运行检测到的第二组特征，以获得第三组经调整的特征。
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公开(公告)号：US20110198491A1
公开(公告)日：2011-08-18
申请号：US13021601
申请日：2011-02-04
申请人： David M. Horn , Xiangdong Don Li
发明人： David M. Horn , Xiangdong Don Li
IPC分类号： H01J49/26
CPC分类号： G01N30/8682 , G01N30/7233 , G06F19/703 , H01J49/0036
摘要： The present invention provides, inter alia, methods of analyzing mass spectral data based on charge states of analyte ions. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a given compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.
摘要翻译： 本发明尤其提供了基于分析物离子的电荷状态来分析质谱数据的方法。 在一些实施方案中，所述方法可用于样品的差异分析，例如比较包含给定化合物的样品和包含相同化合物的代谢物的样品。 该方法也可用于鉴定和分离生物标志物。 还描述了用于执行方法的系统以及用于执行方法的计算机可读介质。
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公开(公告)号：US07653496B2
公开(公告)日：2010-01-26
申请号：US11670955
申请日：2007-02-02
申请人： Xiangdong Don Li
发明人： Xiangdong Don Li
IPC分类号： G06F3/00
CPC分类号： G01N27/62
摘要： The present invention provides, inter alia, methods of analyzing mass spectral data. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.
摘要翻译： 本发明尤其提供了分析质谱数据的方法。 在一些实施方案中，所述方法可用于样品的差异分析，例如比较包含化合物的样品和包含相同化合物的代谢物的样品。 该方法也可用于鉴定和分离生物标志物。 还描述了用于执行方法的系统以及用于执行方法的计算机可读介质。
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公开(公告)号：US08237108B2
公开(公告)日：2012-08-07
申请号：US13021601
申请日：2011-02-04
申请人： David M. Horn , Xiangdong Don Li
发明人： David M. Horn , Xiangdong Don Li
IPC分类号： G06F3/00
CPC分类号： G01N30/8682 , G01N30/7233 , G06F19/703 , H01J49/0036
摘要： The present invention provides, inter alia, methods of analyzing mass spectral data based on charge states of analyte ions. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a given compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.
摘要翻译： 本发明尤其提供了基于分析物离子的电荷状态来分析质谱数据的方法。 在一些实施方案中，所述方法可用于样品的差异分析，例如比较包含给定化合物的样品和包含相同化合物的代谢物的样品。 该方法也可用于鉴定和分离生物标志物。 还描述了用于执行方法的系统以及用于执行方法的计算机可读介质。
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公开(公告)号：US07910877B2
公开(公告)日：2011-03-22
申请号：US12263210
申请日：2008-10-31
申请人： David M Horn , Xiangdong Don Li
发明人： David M Horn , Xiangdong Don Li
IPC分类号： G06F3/00
CPC分类号： G01N30/8682 , G01N30/7233 , G06F19/703 , H01J49/0036
摘要： The present invention provides, inter alia, methods of analyzing mass spectral data based on charge states of analyte ions. In some embodiments, the methods can be used for differential profiling of samples, such as comparing a sample comprising a given compound and a sample comprising metabolites of the same compound. The methods can also be used to identify and isolate biomarkers. Systems for performing the methods, as well as computer-readable media for performing the methods, are also described.
摘要翻译： 本发明尤其提供了基于分析物离子的电荷状态来分析质谱数据的方法。 在一些实施方案中，所述方法可用于样品的差异分析，例如比较包含给定化合物的样品和包含相同化合物的代谢物的样品。 该方法也可用于鉴定和分离生物标志物。 还描述了用于执行方法的系统以及用于执行方法的计算机可读介质。
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