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    Molecular Characterization Method And System
    1.
    发明申请
    Molecular Characterization Method And System 审中-公开

    公开(公告)号：US20180307803A1

    公开(公告)日：2018-10-25

    申请号：US15961310

    申请日：2018-04-24

    申请人： Aspen Technology, Inc.

    发明人： Suphat Watanasiri ,  Shu Wang ,  Lili Yu ,  Christopher Quan

    IPC分类号： G06F19/00

    CPC分类号： G06F19/704 ,  G06F19/703

    摘要： Computer-implemented methods of characterizing chemical composition of a sample containing crude oil or a petroleum fraction are presented. The methods can include, in a processor, receiving assay data of the sample, and particularly molecular-level data obtained using advanced analytical techniques, and processing this data in view of a model library of compounds, including reconciling compound compositions, to form a characterization of the chemical composition of the sample.

    Mass spectrometer
    2.
    发明授权
    Mass spectrometer 有权

    公开(公告)号：US09672330B2

    公开(公告)日：2017-06-06

    申请号：US12739335

    申请日：2007-10-23

    申请人： Shinichi Yamaguchi

    发明人： Shinichi Yamaguchi

    IPC分类号： G01N33/48 ,  G06F19/00 ,  G01N33/68 ,  H01J49/00 ,  G06G7/58

    CPC分类号： G06F19/703 ,  G01N33/6848 ,  H01J49/0027 ,  H01J49/004

    摘要： A product ion spectrum is created on the basis of MS2 analysis data respectively obtained for a parent compound and a metabolite (S1 and S2). Additionally, a neutral loss spectrum, in which the mass of each product ion is replaced with a mass difference between the mass of the product ion and that of a precursor ion, is created (S3). Then, a common peak having the same mass on the neutral loss spectrums of both the parent compound and the metabolite is extracted (S4), and a complementary peak appearing on the product ion spectrum of the metabolite is extracted (S5); this peak appears at a position corresponding to the difference between the mass of the common peak and that of the precursor ion. The ion corresponding to the complementary peak is designated as a precursor ion for the next MS3 analysis (S6), and this MS3 analysis is performed (S7). By a dissociation operation, if a portion common to the parent compound and the metabolite is desorbed in the form of a neutral molecule while a different portion remains in the form of an ion, an MS3 analysis in which the ion of the different portion is used as the precursor ion is performed to obtain structural information of a site of metabolism.

    Peak detection method for mass spectrometry and system therefor
    4.
    发明授权
    Peak detection method for mass spectrometry and system therefor 有权

    公开(公告)号：US09613786B2

    公开(公告)日：2017-04-04

    申请号：US13872466

    申请日：2013-04-29

    申请人： SHIMADZU CORPORATION

    发明人： Jingwen Yao

    IPC分类号： G01N31/00 ,  H01J49/00 ,  G06F19/00

    CPC分类号： H01J49/0036 ,  G06F19/703 ,  G06F19/707

    摘要： To enable more reliable detection of ion peaks from mass spectral data. Ion peaks are detected from mass spectrum by the following steps. A step of acquiring mass spectral data made up of peaks which is acquired using a mass spectrometer, the peaks having mass-to-charge ratio and intensity information, a step of classifying the peaks in the acquired mass spectral data into a plurality of classes according to the intensity of the peaks, and a step of identifying the peaks as ion peaks or noise peaks based on the intensity information of the peaks which have been classified into the plurality of classes.

    Windowing combined with ion-ion reactions for chemical noise elimination
    5.
    发明授权
    Windowing combined with ion-ion reactions for chemical noise elimination 有权
    结合离子离子反应的窗口化学消除噪声

    公开(公告)号：US09390238B2

    公开(公告)日：2016-07-12

    申请号：US14365983

    申请日：2012-11-28

    申请人： DH TECHNOLOGIES DEVELOPMENT PTE. LTD.

    发明人： John Lawrence Campbell ,  Yves Le Blanc ,  Alexandre V. Loboda ,  Igor Chernushevich

    IPC分类号： H01J49/00 ,  G06F19/00

    CPC分类号： G06F19/703 ,  H01J49/0031 ,  H01J49/004

    摘要： In a first location of a mass spectrometer, a plurality of ionized molecules of an ion source are selected that have mass-to-charge ratios within a mass-to-charge ratio window width. The plurality of selected ionized molecules are transmitted from a first to a second location. Reagent ions are transmitted to the second location to reduce a charge state of one or more of the plurality of selected ionized molecules. A mass analyzer is used to analyze the plurality of reduced ionized molecules and produce a mass spectrum. A compound is identified from a peak of the spectrum that has a mass-to-charge ratio less than or equal to the highest mass-to-charge ratio in the window width if the noise is multiply charged and greater than the highest mass-to-charge ratio in the window width if the noise is singly charged.

    摘要翻译： 在质谱仪的第一位置，选择离子源的多个离子化分子，其具有在质荷比窗口宽度之内的质荷比。 多个选择的电离分子从第一位置传递到第二位置。 试剂离子被传递到第二位置以减少多个选定的电离分子中的一个或多个的电荷状态。 质量分析器用于分析多个还原离子化分子并产生质谱。 如果噪声是多次充电并且大于最高质量 - 到达的质量 - 荷电比，如果光谱的峰值具有小于或等于窗口宽度中的最高质荷比的化合物， 如果噪声被单独充电，则窗口宽度的充电比例。

    Data independent acquisition of product ion spectra and reference spectra library matching
    6.
    发明授权
    Data independent acquisition of product ion spectra and reference spectra library matching 有权
    数据独立采集产品离子谱和参考光谱库匹配

    公开(公告)号：US09343278B2

    公开(公告)日：2016-05-17

    申请号：US14741948

    申请日：2015-06-17

    申请人： DH Technologies Development PTE. LTD. ,  ETH Zürich

    发明人： Ronald F. Bonner ,  Stephen A. Tate ,  Rudolf Aebersold ,  Pedro Jose Navarro Alvarez ,  Oliver Rinner ,  Lukas Reiter ,  Ludovic Gillet

    IPC分类号： H01J49/00 ,  H01J49/42

    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 disclosed for quantitating detectable compounds of a sample. Sample product ion spectra are received for each mass selection window for each time step. The received sample product ion spectra are searched for the presence of known compounds of interest with known product ion spectra by retrieving the known product ion spectra from a library, retrieving the sample product ion spectra corresponding to the precursor mass selection window expected to contain a precursor ion corresponding to the known product ion spectra, generating product ion traces in time for the sample product ion spectra for the known product ion spectra, calculating a score for the product ion traces and product ion spectra that represents how well known product ions and sample product ions match, and calculating a quantitative value for the known compound from the product ion traces when the score exceeds a threshold value.

    摘要翻译： 公开了用于定量可检测的样品化合物的系统和方法。 为每个时间步长的每个质量选择窗口接收样品产品离子光谱。 通过从文库检索已知的产物离子光谱，检索所接收的样品产物离子光谱，获得已知产物离子光谱的已知化合物的存在，检索对应于期望含有前体的前体质量选择窗口的样品产物离子谱 离子对应于已知的产物离子光谱，为已知产物离子光谱的样品产物离子光谱及时产生产物离子痕迹，计算产物离子痕迹和产物离子光谱的得分，其表示众所周知的产物离子和样品产物 离子匹配，并且当分数超过阈值时，从产物离子迹线计算已知化合物的定量值。

    Detection of chemical analytes via optical correlations
    7.
    发明申请
    Detection of chemical analytes via optical correlations 有权

    公开(公告)号：US20160116413A1

    公开(公告)日：2016-04-28

    申请号：US11584452

    申请日：2006-10-20

    申请人： Girsh Blumberg

    发明人： Girsh Blumberg

    IPC分类号： G01N21/65

    CPC分类号： G06F19/70 ,  G01N21/31 ,  G01N21/65 ,  G06F19/703

    摘要： A method for detecting or identifying a chemical analyte includes measuring a nontrivial set of correlations between optical illumination wavelengths of a sample and emission wavelengths of the sample. The method includes comparing the measured set of correlations to a reference nontrivial set of correlations between optical illumination and emission wavelengths of a specific chemical analyte. The method also includes determining whether the specific chemical analyte is present in the sample based on a result of the comparing.

    Data Independent Acquisition of Product Ion Spectra and Reference Spectra Library Matching
    10.
    发明申请
    Data Independent Acquisition of Product Ion Spectra and Reference Spectra Library Matching 有权
    数据独立采集产品离子谱和参考光谱库匹配

    公开(公告)号：US20150287579A1

    公开(公告)日：2015-10-08

    申请号：US14741948

    申请日：2015-06-17

    申请人： DH Technologies Development PTE. LTD. ,  ETH Zürich

    发明人： Ronald F. Bonner ,  Stephen A. Tate ,  Rudolf Aebersold ,  Pedro Jose Navarro Alvarez ,  Oliver Rinner ,  Lukas Reiter ,  Ludovic Gillet

    IPC分类号： H01J49/00

    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 disclosed for quantitating detectable compounds of a sample. Sample product ion spectra are received for each mass selection window for each time step. The received sample product ion spectra are searched for the presence of known compounds of interest with known product ion spectra by retrieving the known product ion spectra from a library, retrieving the sample product ion spectra corresponding to the precursor mass selection window expected to contain a precursor ion corresponding to the known product ion spectra, generating product ion traces in time for the sample product ion spectra for the known product ion spectra, calculating a score for the product ion traces and product ion spectra that represents how well known product ions and sample product ions match, and calculating a quantitative value for the known compound from the product ion traces when the score exceeds a threshold value.

    摘要翻译： 公开了用于定量可检测的样品化合物的系统和方法。 为每个时间步长的每个质量选择窗口接收样品产品离子光谱。 通过从文库检索已知的产物离子光谱，检索所接收的样品产物离子光谱，获得已知产物离子光谱的已知化合物的存在，检索对应于期望含有前体的前体质量选择窗口的样品产物离子谱 离子对应于已知的产物离子光谱，为已知产物离子光谱的样品产物离子光谱及时产生产物离子痕迹，计算产物离子痕迹和产物离子光谱的得分，其表示众所周知的产物离子和样品产物 离子匹配，并且当分数超过阈值时，从产物离子迹线计算已知化合物的定量值。