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1.发明授权Apparatus and method for identifying peaks in liquid chromatography/mass spectrometry data and for forming spectra and chromatograms 有权用于鉴定液相色谱/质谱数据中的峰并用于形成光谱和色谱图的装置和方法公开(公告)号：US08017908B2
公开(公告)日：2011-09-13
申请号：US12641812
申请日：2009-12-18
CPC分类号： G01N30/8675 , G01N30/7233 , G01N30/8617 , G01N30/8689 , G06K9/00523 , H01J49/022
摘要： Chromatograms and mass spectra produced by an LC/MS system are analyzed by creating a two-dimensional data matrix of the spectral and chromatographic data. The two-dimensional matrix can be created by placing the spectra generated by the mass spectrometer portion of the LC/MS system in successive columns of the data matrix. In this way, the rows of the data matrix correspond to chromatographic data and the columns of the data matrix correspond to the spectra. A two-dimensional filter is specified and applied to the data matrix to enhance the ability of the system to detect peaks associated with ions. The two-dimensional filter is specified according to desired criteria. Rank-1 and rank-2 filters can be specified to improve computational efficiency. One method of applying the two-dimensional filter is through convolution of the data matrix with the two-dimensional filter to produce an output data matrix. Peaks corresponding to detected ions are identified in the output data matrix. Parameters of the peaks are determined and stored for later processing including quantitation, or simplification of chromatograms or spectra by, for example, identifying peaks associating with ions having retention times falling within a specified retention time window or having mass-to-charge ratios falling within a specified mass-to-charge ratio window.
摘要翻译： 通过创建光谱和色谱数据的二维数据矩阵来分析由LC / MS系统产生的色谱图和质谱。 可以通过将由LC / MS系统的质谱仪部分生成的光谱放置在数据矩阵的连续列中来创建二维矩阵。 以这种方式，数据矩阵的行对应于色谱数据，数据矩阵的列对应于光谱。 指定二维滤波器并将其应用于数据矩阵，以增强系统检测与离子相关的峰值的能力。 二维滤波器根据所需的标准进行指定。 可以指定Rank-1和2级滤波器来提高计算效率。 应用二维滤波器的一种方法是通过将数据矩阵与二维滤波器卷积以产生输出数据矩阵。 在输出数据矩阵中识别与检测到的离子相对应的峰。 峰的参数被确定并存储以用于随后的处理，包括定量或简化色谱图或光谱，例如通过鉴定与具有滞留时间落在规定的保留时间窗内或具有质荷比的离子相关联的峰 指定的质荷比窗口。
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2.发明授权Apparatus and method for identifying peaks in liquid chromatography/mass spectrometry data and for forming spectra and chromatograms 有权用于鉴定液相色谱/质谱数据中的峰并用于形成光谱和色谱图的装置和方法公开(公告)号：US07645984B2
公开(公告)日：2010-01-12
申请号：US10588967
申请日：2005-02-11
CPC分类号： G01N30/8675 , G01N30/7233 , G01N30/8617 , G01N30/8689 , G06K9/00523 , H01J49/022
摘要： Chromatograms and mass spectra produced by an LC/MS system are analyzed by creating a two-dimensional data matrix of the spectral and chromatographic data. The two-dimensional matrix can be created by placing the spectra generated by the mass spectrometer portion of the LC/MS system in successive columns of the data matrix. In this way, the rows of the data matrix correspond to chromatographic data and the columns of the data matrix correspond to the spectra. A two-dimensional filter is specified and applied to the data matrix to enhance the ability of the system to detect peaks associated with ions. The two-dimensional filter is specified according to desired criteria. Rank-1 and rank-2 filters can be specified to improve computational efficiency. One method of applying the two-dimensional filter is through convolution of the data matrix with the two-dimensional filter to produce an output data matrix. Peaks corresponding to detected ions are identified in the output data matrix. Parameters of the peaks are determined and stored for later processing including quantitation, or simplification of chromatograms or spectra by, for example, identifying peaks associating with ions having retention times falling within a specified retention time window or having mass-to charge ratios falling within a specified mass-to-charge ratio window.
摘要翻译： 通过创建光谱和色谱数据的二维数据矩阵来分析由LC / MS系统产生的色谱图和质谱。 可以通过将由LC / MS系统的质谱仪部分生成的光谱放置在数据矩阵的连续列中来创建二维矩阵。 以这种方式，数据矩阵的行对应于色谱数据，数据矩阵的列对应于光谱。 指定二维滤波器并将其应用于数据矩阵，以增强系统检测与离子相关的峰值的能力。 二维滤波器根据所需的标准进行指定。 可以指定Rank-1和2级滤波器来提高计算效率。 应用二维滤波器的一种方法是通过将数据矩阵与二维滤波器卷积以产生输出数据矩阵。 在输出数据矩阵中识别与检测到的离子相对应的峰。 峰的参数被确定并存储以用于随后的处理，包括定量或简化色谱或光谱，例如通过鉴定与具有落入规定保留时间窗内的保留时间的离子相关联的峰或者具有落入 指定的质荷比窗口。
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3.发明申请Apparatus And Method For Identifying Peaks In Liquid Chromatography/Mass Spectrometry Data And For Forming Spectra And Chromatograms 有权用于识别液相色谱/质谱数据和形成光谱和色谱图中的峰的装置和方法公开(公告)号：US20100187414A1
公开(公告)日：2010-07-29
申请号：US12641812
申请日：2009-12-18
IPC分类号： H01J49/26
CPC分类号： G01N30/8675 , G01N30/7233 , G01N30/8617 , G01N30/8689 , G06K9/00523 , H01J49/022
摘要： Chromatograms and mass spectra produced by an LC/MS system are analyzed by creating a two-dimensional data matrix of the spectral and chromatographic data. The two-dimensional matrix can be created by placing the spectra generated by the mass spectrometer portion of the LC/MS system in successive columns of the data matrix. In this way, the rows of the data matrix correspond to chromatographic data and the columns of the data matrix correspond to the spectra. A two-dimensional filter is specified and applied to the data matrix to enhance the ability of the system to detect peaks associated with ions. The two-dimensional filter is specified according to desired criteria. Rank-1 and rank-2 filters can be specified to improve computational efficiency. One method of applying the two-dimensional filter is through convolution of the data matrix with the two-dimensional filter to produce an output data matrix. Peaks corresponding to detected ions are identified in the output data matrix. Parameters of the peaks are determined and stored for later processing including quantitation, or simplification of chromatograms or spectra by, for example, identifying peaks associating with ions having retention times falling within a specified retention time window or having mass-to-charge ratios falling within a specified mass-to-charge ratio window.
摘要翻译： 通过创建光谱和色谱数据的二维数据矩阵来分析由LC / MS系统产生的色谱图和质谱。 可以通过将由LC / MS系统的质谱仪部分生成的光谱放置在数据矩阵的连续列中来创建二维矩阵。 以这种方式，数据矩阵的行对应于色谱数据，数据矩阵的列对应于光谱。 指定二维滤波器并将其应用于数据矩阵，以增强系统检测与离子相关的峰值的能力。 二维滤波器根据所需的标准进行指定。 可以指定Rank-1和2级滤波器来提高计算效率。 应用二维滤波器的一种方法是通过将数据矩阵与二维滤波器卷积以产生输出数据矩阵。 在输出数据矩阵中识别与检测到的离子相对应的峰。 峰的参数被确定并存储以用于随后的处理，包括定量或简化色谱图或光谱，例如通过鉴定与具有滞留时间落在规定的保留时间窗内或具有质荷比的离子相关联的峰 指定的质荷比窗口。
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公开(公告)号：US07938961B2
公开(公告)日：2011-05-10
申请号：US11195232
申请日：2005-08-02
IPC分类号： B01D15/08
CPC分类号： G01N30/6078 , B01J2220/84 , G01N30/603
摘要： Disclosed herein are an apparatus and method for effectuating increased chromatographic efficiency in a capillary column by employing a retaining frit disposed within an analytical capillary. By disposing the retaining frit within the analytic capillary, the void volume is significantly minimized. The columns and methods described herein produce a simplified analytical capillary and retaining frit apparatus that provides greater chromatographic efficiency. Additionally, the column of the instant invention maintains chromatographic fidelity by reducing the transfer diameter as well as facilitating fluidic connections in situ.
摘要翻译： 本文公开了通过使用设置在分析毛细管内的保留玻璃料来实现毛细管柱中提高的色谱效率的装置和方法。 通过将保留玻璃料放置在分析毛细管内，空隙体积被显着地最小化。 本文所述的柱和方法产生简化的分析毛细管并保留玻璃料装置，其提供更高的色谱效率。 此外，本发明的色谱柱通过减少转印直径以及促进原位的流体连接来保持色谱保真度。
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公开(公告)号：US20120112055A1
公开(公告)日：2012-05-10
申请号：US13253312
申请日：2011-10-05
CPC分类号： H01J49/0031 , G01N33/15 , G06F19/703 , H01J49/004 , H01J49/26 , Y10T436/24
摘要： A method of searching for potentially unknown metabolites of pharmaceutical compounds is disclosed. The accurate mass of a pharmaceutical compound will generally be known and can be rendered in the form of an integer nominal mass or mass to charge ratio component and a decimal mass or mass to charge ratio component. Possible metabolites are searched for on the basis of having a decimal mass or mass to charge ratio component which is substantially very similar to the decimal mass or mass to charge ratio of the parent pharmaceutical compound.
摘要翻译： 公开了一种搜索潜在未知的药物化合物代谢物的方法。 药物化合物的精确质量通常是已知的，并且可以以整数标称质量或质荷比组分和十进制质量或质荷比组分的形式提供。 基于具有基本上非常相似于母体药物化合物的十进制质量或质荷比的十进制质量或质荷比成分来搜索可能的代谢物。
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6.发明授权公开(公告)号：US10024826B2
公开(公告)日：2018-07-17
申请号：US14238653
申请日：2012-08-22
申请人： James P. Murphy , Michael J. Tomany , Joseph D. Michienzi , Paul Rainville , Robert S. Plumb , Geoff C. Gerhardt , Moon Chul Jung
发明人： James P. Murphy , Michael J. Tomany , Joseph D. Michienzi , Paul Rainville , Robert S. Plumb , Geoff C. Gerhardt , Moon Chul Jung
摘要： An apparatus for use in a chromatography system includes a microfluidic substrate having a fluidic channel configured as an analytical chromatographic column and a fluidic port on one side of the microfluidic substrate. The fluidic port opens at a head end of the analytical chromatographic column. A dried blood spot (DBS) collection device holds one or more dried biological samples. The DBS collection device is directly coupled to the microfluidic substrate whereby one of the biological samples is placed into fluidic communication with the fluidic channel of the microfluidic substrate and an extraction of that biological sample flows toward the head end of the analytical chromatographic column. A diluent source fluidically coupled to the fluidic port supplies a solvent to the head end of the analytical column to dilute the extracted biological sample before the biological sample flows into the analytical chromatographic column.
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公开(公告)号：US08063357B2
公开(公告)日：2011-11-22
申请号：US11571338
申请日：2005-07-01
IPC分类号： G01N24/00
CPC分类号： H01J49/0031 , G01N33/15 , G06F19/703 , H01J49/004 , H01J49/26 , Y10T436/24
摘要： A method of searching for potentially unknown metabolites of pharmaceutical compounds is disclosed. The accurate mass of a pharmaceutical compound will generally be known and can be rendered in the form of an integer nominal mass or mass to charge ratio component and a decimal mass or mass to charge ratio component. Possible metabolites are searched for on the basis of having a decimal mass or mass to charge ratio component which is substantially very similar to the decimal mass or mass to charge ratio of the parent pharmaceutical compound.
摘要翻译： 公开了一种搜索潜在未知的药物化合物代谢物的方法。 药物化合物的精确质量通常是已知的，并且可以以整数标称质量或质荷比组分和十进制质量或质荷比组分的形式提供。 基于具有基本上非常相似于母体药物化合物的十进制质量或质荷比的十进制质量或质荷比成分来搜索可能的代谢物。
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公开(公告)号：US08841606B2
公开(公告)日：2014-09-23
申请号：US13253312
申请日：2011-10-05
IPC分类号： H01J49/00
CPC分类号： H01J49/0031 , G01N33/15 , G06F19/703 , H01J49/004 , H01J49/26 , Y10T436/24
摘要： A method of searching for potentially unknown metabolites of pharmaceutical compounds is disclosed. The accurate mass of a pharmaceutical compound will generally be known and can be rendered in the form of an integer nominal mass or mass to charge ratio component and a decimal mass or mass to charge ratio component. Possible metabolites are searched for on the basis of having a decimal mass or mass to charge ratio component which is substantially very similar to the decimal mass or mass to charge ratio of the parent pharmaceutical compound.
摘要翻译： 公开了一种搜索潜在未知的药物化合物代谢物的方法。 药物化合物的精确质量通常是已知的，并且可以以整数标称质量或质荷比组分和十进制质量或质荷比组分的形式提供。 基于具有基本上非常相似于母体药物化合物的十进制质量或质荷比的十进制质量或质荷比成分来搜索可能的代谢物。
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9.发明申请ANALYSIS OF DRIED BLOOD SPOT SAMPLES IN A MICROFLUIDIC SYSTEM WITH DILUTION OF EXTRACTED SAMPLES 审中-公开在具有稀释样品的微流控系统中的干燥血液样品样品的分析公开(公告)号：US20140208836A1
公开(公告)日：2014-07-31
申请号：US14238653
申请日：2012-08-22
申请人： James P. Murphy , Michael J. Tomany , Joseph D. Michienzi , Paul Rainville , Robert S. Plumb , Geoff C. Gerhardt , Moon Chul Jung
发明人： James P. Murphy , Michael J. Tomany , Joseph D. Michienzi , Paul Rainville , Robert S. Plumb , Geoff C. Gerhardt , Moon Chul Jung
IPC分类号： G01N30/06
CPC分类号： G01N30/06 , B01L3/502715 , B01L2300/0816 , B01L2300/0874 , B01L2300/0887 , B01L2300/1827 , G01N30/16 , G01N30/6095 , G01N30/88 , G01N33/49 , G01N2001/383 , G01N2030/009 , G01N2030/062
摘要： An apparatus for use in a chromatography system includes a microfluidic substrate having a fluidic channel configured as an analytical chromatographic column and a fluidic port on one side of the microfluidic substrate. The fluidic port opens at a head end of the analytical chromatographic column. A dried blood spot (DBS) collection device holds one or more dried biological samples. The DBS collection device is directly coupled to the microfluidic substrate whereby one of the biological samples is placed into fluidic communication with the fluidic channel of the microfluidic substrate and an extraction of that biological sample flows toward the head end of the analytical chromatographic column. A diluent source fluidically coupled to the fluidic port supplies a solvent to the head end of the analytical column to dilute the extracted biological sample before the biological sample flows into the analytical chromatographic column.
摘要翻译： 用于色谱系统的装置包括具有配置为分析色谱柱的流体通道和在微流体衬底的一侧上的流体端口的微流体衬底。 流体端口在分析色谱柱的头端打开。 干血斑（DBS）收集装置容纳一个或多个干燥的生物样品。 DBS收集装置直接耦合到微流体底物，其中一个生物样品被放置成与微流体底物的流体通道流体连通，并且该生物样品的提取流向分析色谱柱的头端。 流体耦合到流体端口的稀释剂源将溶剂提供到分析柱的头端，以在生物样品流入分析色谱柱之前稀释提取的生物样品。
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公开(公告)号：US20120052522A1
公开(公告)日：2012-03-01
申请号：US13128720
申请日：2009-11-17
摘要： Embodiments of the present invention feature methods and apparatus in which fluids circulating between a plurality of vessels containing different cell types or tissues are monitored for metabolites following the introduction of a sample.
摘要翻译： 本发明的实施方案的特征在于在引入样品之后监测在含有不同细胞类型或组织的多个血管之间循环的液体代谢物的方法和装置。
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