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1. 发明申请

WO2009029818A9 METHODS AND SYSTEMS FOR IDENTIFYING CORRELATED VARIABLES AND CONVOLVED PEAKS 审中-公开
公开(公告)号：WO2009029818A9
公开(公告)日：2009-03-05
申请号：PCT/US2008/074831
申请日：2008-08-29
申请人： MDS ANALYTICAL TECHNOLOGIES , APPLIED BIOSYSTEMS (CANADA) LIMITED , IVOSEV, Gordana , BONNER, Ronald
发明人： IVOSEV, Gordana , BONNER, Ronald
IPC分类号： G06F17/15
摘要： A method for identifying a convolved peak is described. A plurality of spectra is obtained. A multivariate analysis technique is used to assign data points from the plurality of spectra to a plurality of groups. A peak is selected from the plurality of spectra. If the peak includes data points assigned to two or more groups of the plurality of groups, the peak is identified as a convolved peak. Principal component analysis is one multivariate analysis technique that is used to assign data points. A number of principal components are selected. A subset principal component space is created. A data point in the subset principal component space is selected. A vector is extended from the origin of the subset principal component space to the data point. One or more data points within a spatial angle around the vector are assigned to a group.

2. 发明申请

WO2009128822A1 RELATIVE NOISE OF A MEASURED SIGNAL 审中-公开
标题翻译：测量信号的相对噪声
公开(公告)号：WO2009128822A1
公开(公告)日：2009-10-22
申请号：PCT/US2008/060403
申请日：2008-04-16
申请人： MDS ANALYTICAL TECHNOLOGIES , APPLERA CORPORATION , IVOSEV, Gordana , BONNER, Ronald , YANG, Min
发明人： IVOSEV, Gordana , BONNER, Ronald , YANG, Min
IPC分类号： G01R29/26
CPC分类号： G06K9/0051 , G01N21/274
摘要： Relative noise is a single scalar value that is used to predict the maximum value of the expected noise at any point and is calculated from the measured signal and a mathematical noise model. The mathematical noise model is selected or estimated from an observation that includes statistical and/or numerical modeling based on a population of measurement points. An absolute noise for a plurality of points of the measured signal is estimated. An array of values is calculated by dividing each of a plurality of points of the absolute noise by a corresponding expected noise value calculated from the mathematical noise model. The relative noise is calculated by taking a standard deviation of a plurality of points of the array. The relative noise can be used to filter regions, denoise data, detect false positives from features, calculate S/N, and determine a stop condition for acquiring data.
摘要翻译：相对噪声是单个标量值，用于预测任何点处预期噪声的最大值，并根据测量信号和数学噪声模型计算。从包括基于测量点总数的统计学和/或数值模拟的观察中选择或估计数学噪声模型。估计测量信号的多个点的绝对噪声。通过将绝对噪声的多个点中的每一个除以由数学噪声模型计算的对应的预期噪声值来计算值的数组。通过取数组的多个点的标准偏差来计算相对噪声。相对噪声可用于过滤区域，去噪数据，检测特征中的误报，计算S / N，并确定采集数据的停止条件。

3. 发明申请

WO2010138133A1 SYSTEMS AND METHODS FOR IDENTIFYING CORRELATED VARIABLES IN LARGE AMOUNTS OF SPECTROMETRY DATA 审中-公开
标题翻译：用于识别大量光谱数据中相关变量的系统和方法
公开(公告)号：WO2010138133A1
公开(公告)日：2010-12-02
申请号：PCT/US2009/049828
申请日：2009-07-07
申请人： MDS ANALYTICAL TECHNOLOGIES , LIFE TECHNOLOGIES CORPORATION , IVOSEV, Gordana , BONNER, Ronald
发明人： IVOSEV, Gordana , BONNER, Ronald
IPC分类号： B01D59/44
CPC分类号： G06K9/6247 , H01J49/0036
摘要： Groups of correlated representations of variables are identified from a large amount of spectrometry data. A plurality of samples is analyzed and a plurality of measured variables is obtained from a spectrometer. A processor executes a number of steps. The plurality of measured variables is divided into a plurality of measured variable subsets. Principal component analysis followed by variable grouping (PCVG) is performed on each measured variable subset, producing one or more group representations for each measured variable subset and a plurality of group representations for the plurality of measured variable subsets. While the total number of the plurality of group representations is greater than a maximum number, the plurality of group representations is divided into a plurality of representative subsets and PCVG is performed on each subset. PCVG is performed on the remaining the plurality of group representations, producing a plurality of groups of correlated representations of variables.
摘要翻译：从大量的光谱数据中识别变量的相关表示组。分析多个样本，并从光谱仪获得多个测量变量。处理器执行多个步骤。多个测量变量被分成多个测量的可变子集。对每个测量的可变子集执行随后的可变分组（PCVG）的主成分分析，为每个测量的可变子集产生一个或多个组表示，并为多个测量的可变子集产生多个组表示。尽管多个组表示的总数大于最大数目，但是多个组表示被划分为多个代表子集，并且对每个子集执行PCVG。对剩余的多个组表示执行PCVG，产生多组变量的相关表示。

4. 发明申请

WO2012035412A2 DATA INDEPENDENT ACQUISITION OF PRODUCTION SPECTRA AND REFERENCE SPECTRA LIBRARY MATCHING 审中-公开
标题翻译：数据独立获取生产光谱和参考光谱图书匹配
公开(公告)号：WO2012035412A2
公开(公告)日：2012-03-22
申请号：PCT/IB2011/002139
申请日：2011-09-14
申请人： DH TECHNOLOGIES DEVELOPMENT PTE. LTD. , ETH ZURICH , BONNER, Ronald , TATE, Stephen , AEBERSOLD, Rudolf , NAVARRO ALVAREZ, Pedro Jose , RINNER, Oliver , REITER, Lukas , GILLET, Ludovic
发明人： BONNER, Ronald , TATE, Stephen , AEBERSOLD, Rudolf , NAVARRO ALVAREZ, Pedro Jose , RINNER, Oliver , REITER, Lukas , GILLET, Ludovic
CPC分类号： H01J49/0036 , G01N30/7233 , G06F19/703 , G06F19/709 , H01J49/0031 , H01J49/004 , H01J49/0045 , H01J49/42
摘要： Systems and methods are used to store an electronic record of all product ion spectra of all detectable compounds of a sample. A plurality of product ion scans are performed on a tandem mass spectrometer one or more times in a single sample analysis across a mass range using a plurality of mass selection windows. All sample product ion spectra of all detectable compounds for each mass selection window are produced. All sample product ion spectra for each mass selection window are received from the tandem mass spectrometer using a processor. All sample product ion spectra for each mass selection window are stored as an electronic record of all detectable compounds of the sample using the processor. The electronic record is used to characterize compounds known at the time the electronic record is stored or to characterize compounds that became known after the electronic record was stored.
摘要翻译：系统和方法用于存储所有可检测的样品化合物的所有产物离子光谱的电子记录。在使用多个质量选择窗口的质量范围内的单个样品分析中，在串联质谱仪上进行多次产品离子扫描。产生用于每个质量选择窗口的所有可检测化合物的所有样品产物离子光谱。使用处理器从串联质谱仪接收每个质量选择窗口的所有样品产物离子光谱。每个质量选择窗口的所有样品产品离子光谱都使用处理器作为样品的所有可检测化合物的电子记录进行存储。电子记录用于表征在电子记录存储时已知的化合物或表征在电子记录存储之后已知的化合物。

5. 发明申请

WO2012063108A3 SYSTEMS AND METHODS FOR RAPIDLY SCREENING SAMPLES BY MASS SPECTROMETRY 审中-公开
公开(公告)号：WO2012063108A3
公开(公告)日：2012-05-18
申请号：PCT/IB2011/002594
申请日：2011-11-02
申请人： DH TECHNOLOGIES DEVELOPMENT PTE. LTD. , BONNER, Ronald , TATE, Stephen, A.
发明人： BONNER, Ronald , TATE, Stephen, A.
IPC分类号： H01J49/00
摘要： Systems and methods are used to rapidly screening samples. A fast sample introduction device that is non-chromatographic is instructed to supply each sample of a plurality samples to a tandem mass spectrometer using a processor. The fast sample introduction device can include a flow injection analysis device, an ion mobility analysis device, or a rapid sample cleanup device. The tandem mass spectrometer is instructed to perform fragmentation scans at two or more mass selection windows across a mass range of each sample of the plurality of samples using the processor. The two or more mass selection windows across the mass range can have fixed or variable window widths. The tandem mass spectrometer can be instructed to obtain a mass spectrum of the mass range before instructing the tandem mass spectrometer to perform the fragmentation scans.

6. 发明申请

WO2012032394A2 SYSTEMS AND METHODS FOR USING VARIABLE MASS SELECTION WINDOW WIDTHS IN TANDEM MASS SPECTROMETRY 审中-公开
标题翻译：用于在串联质谱法中使用可变质量选择窗口宽度的系统和方法
公开(公告)号：WO2012032394A2
公开(公告)日：2012-03-15
申请号：PCT/IB2011/002057
申请日：2011-09-07
申请人： DH TECHNOLOGIES DEVELOPMENT PTE. LTD. , BONNER, Ronald , TATE, Stephen, A.
发明人： BONNER, Ronald , TATE, Stephen, A.
CPC分类号： H01J49/0081 , H01J49/0027 , H01J49/0031 , H01J49/004 , H01J49/0045
摘要： Systems and methods are used to analyze a sample using variable mass selection window widths. A tandem mass spectrometer is instructed to perform at least two fragmentation scans of a sample with different mass selection window widths using a processor. The tandem mass spectrometer includes a mass analyzer that allows variable mass selection window widths. The selection of the different mass selection window widths can be based on one or more properties of sample compounds. The properties may include a sample compound molecular weight distribution that is calculated from a molecular weight distribution of expected compounds or is determined from a list of molecular weights for one or more known compounds. The tandem mass spectrometer can also be instructed to perform an analysis of the sample before instructing the tandem mass spectrometer to perform the at least two fragmentation scans of the sample.
摘要翻译：系统和方法用于使用可变质量选择窗口宽度来分析样本。指示串联质谱仪使用处理器对具有不同质量选择窗口宽度的样品执行至少两个碎裂扫描。串联质谱仪包括质量分析器，可以选择不同的质量选择窗口宽度。不同质量选择窗口宽度的选择可以基于样品化合物的一个或多个性质。这些性质可以包括由预期化合物的分子量分布计算的样品化合物分子量分布，或者从一种或多种已知化合物的分子量列表确定。也可指示串联质谱仪在指示串联质谱仪执行样品的至少两个碎片扫描之前对样品进行分析。

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