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1. 发明申请

WO2006003429A2 MASS SPECTROMETER 审中-公开
标题翻译：质谱仪
公开(公告)号：WO2006003429A2
公开(公告)日：2006-01-12
申请号：PCT/GB2005002610
申请日：2005-07-01
申请人： MICROMASS LTD , CASTRO-PEREZ JOSE , MILLAR ALAN , PLUMB ROBERT
发明人： CASTRO-PEREZ JOSE , MILLAR ALAN , PLUMB ROBERT
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。

2. 发明申请

WO2005079263A2 APPARATUS AND METHOD FOR IDENTIFYING PEAKS IN LIQUID CHROMATOGRAPHY/MASS SPECTROMETRY DATA AND FOR FORMING SPECTRA AND CHROMATOGRAMS 审中-公开
标题翻译：用于识别液相色谱/质谱分析数据中的峰和用于形成光谱和色谱的装置和方法
公开(公告)号：WO2005079263A2
公开(公告)日：2005-09-01
申请号：PCT/US2005004180
申请日：2005-02-11
申请人： WATERS INVESTMENTS LTD , GORENSTEIN MARC V , PLUMB ROBERT S , STUMPF CHRIS L
发明人： GORENSTEIN MARC V , PLUMB ROBERT S , STUMPF CHRIS L
IPC分类号： G01N30/72 , G01N30/86 , G06K9/00
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。

3. 发明申请

WO2004071619A1 SILOXANE-IMMOBILIZED PARTICULATE STATIONARY PHASES FOR CHROMATOGRAPHIC SEPARATIONS AND EXTRACTIONS 审中-公开
标题翻译：用于色谱分离和提取的硅氧烷化颗粒状固定相
公开(公告)号：WO2004071619A1
公开(公告)日：2004-08-26
申请号：PCT/US2004/003932
申请日：2004-02-10
申请人： WATERS INVESTMENTS LIMITED , PLUMB, Robert , GRANGER, Jennifer, H.
发明人： PLUMB, Robert , GRANGER, Jennifer, H.
IPC分类号： B01D15/08
CPC分类号： B01J20/281 , B01J20/262 , B01J20/267 , B01J20/28004 , B01J20/28019 , B01J20/28026 , B01J20/28057 , B01J20/28069 , B01J20/28083 , B01J20/282 , B01J20/286 , B01J2220/52 , B01J2220/54
摘要： Chromatography and solid phase extraction devices having immobilized stationary phases are disclosed. An exemplary device of the Invention includes a column or cartridge packed with a mixture of a particulate stationary phase material and a polymeric network of Cross-linked poly(diorganosiloxane), e.g., poly(dimethylsiloxane). The Invention also provides methods of making and using such devices.
摘要翻译：公开了具有固定化固定相的色谱和固相萃取装置。本发明的示例性装置包括填充有颗粒状固定相材料和交联聚（二有机硅氧烷）如聚（二甲基硅氧烷）的聚合物网络的混合物的柱或筒。本发明还提供了制造和使用这些装置的方法。

4. 发明申请

WO2005009039A3 SYSTEM AND METHOD FOR ISOTOPIC SIGNATURE AND MASS ANALYSIS 审中-公开
标题翻译：用于同位素签名和质量分析的系统和方法
公开(公告)号：WO2005009039A3
公开(公告)日：2005-06-23
申请号：PCT/US2004021248
申请日：2004-07-02
申请人： WATERS INVESTMENTS LTD , CASTRO-PEREZ JOSE , PLUMB ROBERT , JONES CHRISTOPHER
发明人： CASTRO-PEREZ JOSE , PLUMB ROBERT , JONES CHRISTOPHER
IPC分类号： G01N30/86 , H01J49/04 , H01J49/00 , G01N30/72
CPC分类号： H01J49/04 , B01D59/44 , G01N30/8675 , H01J49/0031 , G01N30/7233
摘要： Mass intensity values, isotopic ratios and exact mass differences between isotopes may be obtained and analyzed to determine if there are one or more masses of interest. In one implementation, a method will look among the mass intensity values for peaks of interest. The mass intensity values, representative of isotopic signatures, will be compared to a criteria in order to determine which of the masses are of interest. Although the invention is not so limited, examples of such criteria include mass intensity values above a specified threshold, within a certain ratio of another mass intensity value, and/or separation between the masses themselves. Optionally, a tolerance may be applied to the criteria. If masses are found to be of interest, MS/MS can automatically be triggered for one or all of the masses of interest, when an analyzing system such as an LC-MS-MS, GC-MS-MS or MALDI-MS-MS system is used.
摘要翻译：可以获得并分析同位素之间的质量强度值，同位素比率和精确质量差异以确定是否存在一个或多个感兴趣的质量。在一个实施方式中，方法将在感兴趣的峰的质量强度值中查找。将代表同位素特征的质量强度值与标准进行比较，以确定哪些质量是有意义的。尽管本发明不限于此，但是这样的标准的示例包括高于指定阈值的质量强度值，在另一质量强度值的一定比率内，和/或质量本身之间的分离。可选地，可以将公差应用于标准。如果发现质量感兴趣，当分析系统（如LC-MS-MS，GC-MS-MS或MALDI-MS-MS）可以自动触发MS / MS中的一个或全部感兴趣的质量系统被使用。

5. 发明申请

WO2004076681A3 SYSTEM AND METHOD FOR PROCESSING IDENTIFIED METABOLITES 审中-公开
标题翻译：用于处理鉴定代谢物的系统和方法
公开(公告)号：WO2004076681A3
公开(公告)日：2005-04-21
申请号：PCT/US2004005652
申请日：2004-02-24
申请人： WATERS INVESTMENTS LTD , CASTRO-PEREZ JOSE , PLUMB ROBERT , KIRBY JANE
发明人： CASTRO-PEREZ JOSE , PLUMB ROBERT , KIRBY JANE
IPC分类号： C12Q20060101 , G01N24/00 , G01N30/86
CPC分类号： G01N30/8675 , G01N30/8617 , G01N30/8679
摘要： A method of rapidly analyzing unexpected metabolites in a metabolite analyzing system is disclosed. A control sample is run and analyzed to generate an exclusion list of unwanted sample components. A single analyte sample is then run and programmatically uses the exclusion list containing the unwanted metabolites to dynamically filter out data regarding components present in both the control sample and the analyte sample. The remaining components in the analyte sample are analyzed for unexpected metabolites of interest. The present invention allows for the analysis to be automated and eliminates the need for a second analyte sample run for the purpose of eliminating common components in the samples.
摘要翻译：公开了一种在代谢分析系统中快速分析意外代谢物的方法。运行和分析对照样品以产生不需要的样品组分的排除列表。然后运行单个分析物样品，并以编程方式使用包含不需要的代谢物的排除列表，以动态过滤关于对照样品和分析物样品中存在的成分的数据。分析分析物样品中的剩余组分，以获得意想不到的感兴趣代谢物。本发明允许分析自动化，并且消除了为了消除样品中的常见组分的目的而需要第二分析物样品运行。

6. 发明申请

WO2005007264A2 SEPARATION DEVICE WITH INTEGRAL GUARD COLUMN 审中-公开
标题翻译：具有整体保护柱的分离装置
公开(公告)号：WO2005007264A2
公开(公告)日：2005-01-27
申请号：PCT/US2004/022374
申请日：2004-07-12
申请人： WATERS INVESTMENTS LIMITED , GRANGER, Jennifer, Harnisch , PLUMB, Robert
发明人： GRANGER, Jennifer, Harnisch , PLUMB, Robert
IPC分类号： B01D
CPC分类号： B01D15/22 , G01N30/60 , G01N30/6039 , G01N30/6065 , G01N30/6069 , G01N2030/085
摘要： A separation device is formed of a first tube with a cylindrical wall enclosing a chamber having a first diameter, where the device has a first end for discharging a fluid and a second end for receiving a fluid. At least two stationary phase medias are packed into the chamber with separating frits between the medias. At least one end frit element, secured to an inner surface of the first tube contains the media in its section of the chamber and allows the beds formed of the media to be formed and packed. When the separation device so constructed forms a nanocolumn with a guard bed, the guard bed may be cleaved from the separation device extending the useful life of the nanocolumn. When the separation device so constructed comprises two analytical sections, and a plurality of guard beds, complex analysis may be performed on a column having an extended useful life.
摘要翻译：分离装置由具有包围具有第一直径的室的圆柱形壁的第一管形成，其中该装置具有用于排出流体的第一端和用于接收流体的第二端。至少两个固定相介质被填充到室内，分离介质之间的玻璃料。固定到第一管的内表面的至少一个端部玻璃料元件在其腔室的部分中包含介质，并允许形成和包装由介质形成的床。当如此构造的分离装置形成具有保护床的纳米柱时，保护床可以从延长纳米柱的使用寿命的分离装置断裂。当如此构造的分离装置包括两个分析部分和多个保护床时，可以对具有延长的使用寿命的柱进行复杂分析。

7. 发明申请

WO2004076681A2 SYSTEM AND METHOD FOR PROCESSING IDENTIFIED METABOLITES 审中-公开
标题翻译：用于处理鉴定的代谢物的系统和方法
公开(公告)号：WO2004076681A2
公开(公告)日：2004-09-10
申请号：PCT/US2004/005652
申请日：2004-02-24
申请人： WATERS INVESTMENTS LIMITED , CASTRO-PEREZ, Jose , PLUMB, Robert
发明人： CASTRO-PEREZ, Jose , PLUMB, Robert
IPC分类号： C12Q
CPC分类号： G01N30/8675 , G01N30/8617 , G01N30/8679
摘要： A method of rapidly analyzing unexpected metabolites in a metabolite analyzing system is disclosed. A control sample is run and analyzed to generate an exclusion list of unwanted sample components. A single analyte sample is then run and programmatically uses the exclusion list containing the unwanted metabolites to dynamically filter out data regarding components present in both the control sample and the analyte sample. The remaining components in the analyte sample are analyzed for unexpected metabolites of interest. The present invention allows for the analysis to be automated and eliminates the need for a second analyte sample run for the purpose of eliminating common components in the samples.
摘要翻译：公开了一种在代谢分析系统中快速分析意外代谢物的方法。运行和分析对照样品以产生不需要的样品组分的排除列表。然后运行单个分析物样品，并以编程方式使用包含不需要的代谢物的排除列表，以动态过滤关于对照样品和分析物样品中存在的成分的数据。分析分析物样品中的剩余组分，以获得意想不到的感兴趣的代谢物。本发明允许分析自动化，并且消除了为了消除样品中的常见组分的目的而需要第二分析物样品运行。

8. 发明申请

WO2005009039A2 SYSTEM AND METHOD FOR ISOTOPIC SIGNATURE AND MASS ANALYSIS 审中-公开
标题翻译：同位素签名和质量分析的系统与方法
公开(公告)号：WO2005009039A2
公开(公告)日：2005-01-27
申请号：PCT/US2004/021248
申请日：2004-07-02
申请人： WATERS INVESTMENTS LIMITED , CASTRO-PEREZ, Jose , PLUMB, Robert , JONES, Christopher
发明人： CASTRO-PEREZ, Jose , PLUMB, Robert , JONES, Christopher
IPC分类号： H04N7/16
CPC分类号： H01J49/04 , B01D59/44 , G01N30/8675 , H01J49/0031 , G01N30/7233
摘要： Mass intensity values, isotopic ratios and exact mass differences between isotopes may be obtained and analyzed to determine if there are one or more masses of interest. In one implementation, a method will look among the mass intensity values for peaks of interest. The mass intensity values, representative of isotopic signatures, will be compared to a criteria in order to determine which of the masses are of interest. Although the invention is not so limited, examples of such criteria include mass intensity values above a specified threshold, within a certain ratio of another mass intensity value, and/or separation between the masses themselves. Optionally, a tolerance may be applied to the criteria. If masses are found to be of interest, MS/MS can automatically be triggered for one or all of the masses of interest, when an analyzing system such as an LC-MS-MS, GC-MS-MS or MALDI-MS-MS system is used.
摘要翻译：可以获得并分析同位素的质量强度值，同位素比率和精确质量差异，以确定是否存在一种或多种感兴趣的质量。在一个实现中，一种方法将在感兴趣的峰值的质量强度值之间查看。将代表同位素签名的质量强度值与标准进行比较，以确定哪个质量是感兴趣的。虽然本发明不限于此，但是这种标准的例子包括高于特定阈值的质量强度值，在另一质量强度值的一定比例内，和/或质量本身之间的分离。可选地，公差可以应用于标准。如果发现质量感兴趣，当分析系统如LC-MS-MS，GC-MS-MS或MALDI-MS-MS时，MS / MS可以自动触发一个或所有感兴趣的质量系统被使用。

9. 发明申请

WO2004106915A1 METHOD AND DEVICE FOR PROCESSING OF LC-MS OR LC-MS/MS DATA IN METABONOMICS 审中-公开
标题翻译：用于处理代谢物中LC-MS或LC-MS / MS数据的方法和装置
公开(公告)号：WO2004106915A1
公开(公告)日：2004-12-09
申请号：PCT/US2004/016797
申请日：2004-05-26
申请人： WATERS INVESTMENTS LIMITED , CASTRO-PEREZ, Jose , PLUMB, Robert , MAJOR, Hilary , PREECE, Steve , LUNT, Martin , GOSHAWK, Jeff , GORENSTEIN, Marc, V.
发明人： CASTRO-PEREZ, Jose , PLUMB, Robert , MAJOR, Hilary , PREECE, Steve , LUNT, Martin , GOSHAWK, Jeff , GORENSTEIN, Marc, V.
IPC分类号： G01N30/86
CPC分类号： G01N30/8675 , G01N30/72 , G01N30/78 , G01N30/8631 , G01N30/8662 , G01N30/8682
摘要： A method of reducing a set of collected LC-MS or LC-MS/MS data such that true chromatographic and MS peaks are identified for use in Metabonomics is disclosed. The identified peaks are used to create a list of LC/MS, GC/MS, DIOS-MS or MALDI-MS signals and responses for a batch of samples which appear in a Master Entity List. The samples in the Master Entity List. The samples in the Master Entity List are then subjected to isotope de-clustering and adduct removal prior to chemometrics being applied to automatically identify biomarkers. An LC-MS/MS or LC/MS, GC/MS, DIOS-MS or MALDI-MS acquisition list is generated for the signals identified as responsible for the PLS-DA or PCA separation. The LC or GC retention time, exact mass and MS/MS spectrum may be compared to databases of known compounds and identified compounds associated with biological parameters may be stored in a new compound database.
摘要翻译：公开了一种减少一组收集的LC-MS或LC-MS / MS数据的方法，以便确定用于代谢组学的真实色谱和MS峰。识别的峰用于为主体实体列表中出现的一批样品创建LC / MS，GC / MS，DIOS-MS或MALDI-MS信号和响应的列表。主实体列表中的样本。然后在将主体列表中的样品进行同位素去聚类和加合物去除之前，化学计量学被应用于自动识别生物标志物。为识别为负责PLS-DA或PCA分离的信号生成LC-MS / MS或LC / MS，GC / MS，DIOS-MS或MALDI-MS采集列表。可以将LC或GC保留时间，精确质量和MS / MS光谱与已知化合物的数据库进行比较，并将与生物参数相关联的鉴定化合物存储在新的化合物数据库中。

10. 发明申请

WO2004069417A2 A CAPILLARY LOOP WITH A BUILT-IN RETAINING FRIT 审中-公开
标题翻译：内置保温材料的毛巾环
公开(公告)号：WO2004069417A2
公开(公告)日：2004-08-19
申请号：PCT/US2004/002967
申请日：2004-02-03
申请人： WATERS INVESTMENTS LIMITED , PLUMB, Robert , GRANGER, Harnisch, Jennifer , STUMPF, Chris
发明人： PLUMB, Robert , GRANGER, Harnisch, Jennifer , STUMPF, Chris
IPC分类号： B05B
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：本文公开了通过采用设置在分析毛细管内的保留玻璃料来实现毛细管柱中色谱效率提高的装置和方法。通过在分析毛细管内设置保留玻璃料，空隙体积显着最小化。本文描述的柱和方法产生提供更高色谱效率的简化的分析毛细管和保留玻璃料装置。此外，本发明的色谱柱通过减少转移直径以及促进原位流体连接来保持色谱保真度。

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