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    Correction of deadtime effects in mass spectrometry
    3.
    发明授权
    Correction of deadtime effects in mass spectrometry 有权
    修正质谱中的死时效应

    公开(公告)号：US08106350B2

    公开(公告)日：2012-01-31

    申请号：US11816643

    申请日：2006-02-22

    申请人： Martin Green ,  Jason Lee Wildgoose ,  Marc V. Gorenstein

    发明人： Martin Green ,  Jason Lee Wildgoose ,  Marc V. Gorenstein

    IPC分类号： H01J49/26

    CPC分类号： H01J49/025 ,  H01J49/0036 ,  H01J49/40

    摘要： A method of mass spectrometry is disclosed wherein distortions in a mass spectrum are corrected for by determining or estimating the number of ions Qi which arrived in an ith time bin, wherein: Formula (I) and wherein qi is the actual total number of ion arrival events recorded in the ith time bin and x is an integer corresponding to the number of time bins which correspond with an estimated deadtime period.

    摘要翻译： 公开了一种质谱法，其中通过确定或估计到达第i个时间仓的离子数Qi来校正质谱中的失真，其中：式（I），其中qi是离子到达的实际总数 记录在第i个时间段中的事件和x是对应于与估计的死时间周期相对应的时间段数的整数。

    Method of using data binning in the analysis of chromatography/spectrometry data
    5.
    发明授权
    Method of using data binning in the analysis of chromatography/spectrometry data 有权
    在色谱/光谱数据分析中使用数据合并的方法

    公开(公告)号：US07418352B2

    公开(公告)日：2008-08-26

    申请号：US11480254

    申请日：2006-06-30

    申请人： Robert Stephen Plumb ,  Chris Lee Stumpf ,  Marc V. Gorenstein

    发明人： Robert Stephen Plumb ,  Chris Lee Stumpf ,  Marc V. Gorenstein

    IPC分类号： G06F19/00 ,  G06F11/30 ,  H01J49/00

    CPC分类号： H01J49/0036 ,  G01N30/8675 ,  G06F19/24

    摘要： Disclosed herein is a method of analyzing three-dimensional data obtained from a chromatography/spectrometry process, in particular an LC/MS process using a two-dimensional multi-variant statistical analysis. The LC portion permits separation of analytes within a sample. The information obtained from such a procedure typically depends on retention time (Rt). As the analytes progress through the system, they enter the MS region of the LC/MS system. There they are ionized and a mass detector then detects these ionized species. The information procured from this procedure is generally reported as intensity for a corresponding m/z value. Therefore, an LC/MS system provides at least three pieces of information. Principle component analysis (PCA) is a robust method of multi-variant analysis of this type of data between different samples. However, typically, PCA analysis is performed using only two-dimensional data. Therefore, it is expected that at least one parameter of data obtained from a LC/MS operation is lost, however, the methods disclosed herein preserves all three mathematical dimensions.

    摘要翻译： 本文公开了一种分析从色谱/光谱测定方法获得的三维数据的方法，特别是使用二维多变量统计分析的LC / MS方法。 LC部分允许分离样品内的分析物。 从这种方法获得的信息通常取决于保留时间（R t t T t）。 当分析物通过系统进入时，它们进入LC / MS系统的MS区域。 在那里它们被离子化，质量检测器然后检测这些电离物质。 从该程序获得的信息通常被报告为对应的m / z值的强度。 因此，LC / MS系统提供至少三条信息。 原理分量分析（PCA）是对不同样本之间的这种类型的数据进行多变量分析的有力方法。 然而，通常，仅使用二维数据来执行PCA分析。 因此，期望从LC / MS操作获得的数据的至少一个参数丢失，然而，本文公开的方法保留所有三个数学维度。

    Method and devices for chromatographic pattern analysis employing chromatographic variability characterization
    6.
    发明授权
    Method and devices for chromatographic pattern analysis employing chromatographic variability characterization 失效
    使用色谱变异性表征的色谱图案分析的方法和装置

    公开(公告)号：US5969228A

    公开(公告)日：1999-10-19

    申请号：US936168

    申请日：1997-09-23

    申请人： Marc V. Gorenstein

    发明人： Marc V. Gorenstein

    IPC分类号： G01N30/86 ,  G01N30/88 ,  B01D15/08

    CPC分类号： G01N30/8665 ,  G01N30/8624 ,  G01N30/88 ,  G01N2030/8804 ,  G01N2030/8809 ,  G01N30/8641

    摘要： Method and devices for performing chromatographic pattern analysis determine chromatographic variability due to a plurality of sources without requiring identification or characterization of peaks or other chromatographic features, receives data indicative of a standard chromatogram and a first sample chromatogram generated from a first mixture by a High Pressure Liquid Chromatography (HPLC) device and data indicative of a plurality of additional sample chromatograms generated by the HPLC device from a plurality of different mixtures. The method and devices generate from the standard chromatogram, a plurality of sets of chromatographic variability data, each set being indicative of a different effect of the chromatographic variability of the HPLC. The standard chromatogram is modified as a function of the variability data, and a residual value, indicative of a difference between the modified standard chromatograms and the first sample chromatogram is generated. Residual values are generated for the additional sample chromatograms and are used to determine differences between the corresponding mixtures and the first mixture.

    摘要翻译： 用于进行色谱图分析的方法和装置由于多个来源而确定色谱变异性，而不需要鉴定或表征峰或其他色谱特征，接收指示标准色谱图的数据和通过高压产生的第一混合物的第一样品色谱图 液相色谱（HPLC）装置和指示由HPLC装置从多种不同混合物产生的多个附加样品色谱图的数据。 该方法和装置从标准色谱图产生多组色谱变异性数据，每组都表示HPLC的色谱变异性的不同影响。 标准色谱被修改为变异性数据的函数，并且生成表示修改的标准色谱图与第一样品色谱图之间的差异的残留值。 为附加样品色谱图生成残留值，并用于确定相应混合物和第一混合物之间的差异。

    System and method for tracking chemical entities in an LC/MS system
    7.
    发明授权
    System and method for tracking chemical entities in an LC/MS system 有权
    用于跟踪LC / MS系统中化学物质的系统和方法

    公开(公告)号：US09164067B2

    公开(公告)日：2015-10-20

    申请号：US10588855

    申请日：2005-02-11

    申请人： Marc V. Gorenstein ,  Guo-Zhong Li

    发明人： Marc V. Gorenstein ,  Guo-Zhong Li

    IPC分类号： G01N30/86 ,  H01J49/00 ,  G01N30/72

    CPC分类号： G01N30/8665 ,  G01N30/7233 ,  G01N30/8679 ,  G01N30/8693 ,  H01J49/0036

    摘要： In complex separations, more than one entity may have the same molecular weight, to within the ability of an instrument to distinguish. Accurate mass measurements are used in light of the previously unknown regularities in retention time to determine a retention time (N pairs of values (tiB, tiBref)) (506). The retention time map allows a reference retention time to be assigned to each entity in a separation. The reference retention times, together with accurate mass measurements, can then be used to track and to compare entities (704,708) between separations.

    摘要翻译： 在复杂分离中，多于一个实体可能具有相同的分子量，在仪器区分的能力范围内。 根据以前未知的保留时间的规律性，使用精确的质量测量来确定保留时间（N对值（tiB，tiBref））（506）。 保留时间图允许在分离中将参考保留时间分配给每个实体。 参考保留时间，连同准确的质量测量，然后可用于跟踪和比较分离之间的实体（704,708）。

    Methods and apparatus for performing retention-time matching
    9.
    发明授权
    Methods and apparatus for performing retention-time matching 有权
    用于执行保留时间匹配的方法和装置

    公开(公告)号：US08447527B2

    公开(公告)日：2013-05-21

    申请号：US13419862

    申请日：2012-03-14

    申请人： Marc V. Gorenstein ,  Scott J. Geromanos ,  Jeffrey Cruz Silva ,  Guo-Zhong Li

    发明人： Marc V. Gorenstein ,  Scott J. Geromanos ,  Jeffrey Cruz Silva ,  Guo-Zhong Li

    IPC分类号： G06F19/00

    CPC分类号： G01N27/62 ,  G01N30/72 ,  G01N30/8644 ,  G01N30/8665 ,  G01N30/8668 ,  G01N30/8693 ,  G01N33/6848 ,  G06F19/703 ,  H01J49/0031 ,  H01J49/0036

    摘要： A method for matching a precursor ion with one or more related product ions includes providing input data sets obtained from sample injections, each of the data sets including a precursor ion and one or more product ions, normalizing the input data sets in accordance with a single retention time for the precursor ion, determining which product ions are within a predetermined retention time window with respect to the single retention time, and, if a product ion is within the predetermined retention time window for a specified number of the input data sets, determining that the product ion is related to the precursor having the single retention time. An apparatus for analyzing a sample includes a chromatography module, a mass-spectrometry module in communication with the chromatography module, and control unit in communication with the chromatography module and the mass-spectrometry module.

    摘要翻译： 用于将前体离子与一种或多种相关产物离子相匹配的方法包括提供从样品注射获得的输入数据集，每个数据集包括前体离子和一种或多种产物离子，根据单一方法对输入数据集进行归一化 前体离子的保留时间，确定哪个产物离子相对于单个保留时间在预定的保留时间窗内，并且如果产物离子在指定数量的输入数据集的预定保留时间窗内，则确定 产物离子与具有单一保留时间的前体相关。 用于分析样品的装置包括色谱模块，与色谱模块连通的质谱模块，以及与色谱模块和质谱模块连通的控制单元。