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1. 发明申请

US20180307803A1 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.

2. 发明授权

US09672330B2 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.

3. 发明授权

US09640375B2 Method for crystallizing low mass ions for diagnosing colorectal cancer and method for diagnosing colorectal cancer using same 有权
公开(公告)号：US09640375B2
公开(公告)日：2017-05-02
申请号：US13816560
申请日：2011-08-12
申请人： Byong Chul Yoo , In Hoo Kim , Kyung Hee Kim , Jun Hwa Lee , Kwang Gi Kim , Hee Jin Chang , Dae Yong Kim , Jae Hwan Oh , Byung Chang Kim , Ji Won Park , Sun Young Kim
发明人： Byong Chul Yoo , In Hoo Kim , Kyung Hee Kim , Jun Hwa Lee , Kwang Gi Kim , Hee Jin Chang , Dae Yong Kim , Jae Hwan Oh , Byung Chang Kim , Ji Won Park , Sun Young Kim
IPC分类号： G01N33/48 , H01J49/00 , G01N33/574 , G01N33/68 , G06F19/00 , G06G7/58 , G06F19/24
CPC分类号： H01J49/0036 , G01N33/57419 , G01N33/6848 , G06F19/24 , G06F19/703
摘要： The present invention provides a method for determining low mass ions for diagnosing colorectal cancer by using a MALDI-TOF mass spectrometer to biostatistically analyze low mass ions, which are extracted from a biological sample, and a method for providing information for diagnosing colorectal cancer using same. The present inventions can provide a diagnostic method, which requires low cost and a short time for analysis, can analyze large areas, and which can provide superior and credible discriminations.

4. 发明授权

US09613786B2 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.

5. 发明授权

US09390238B2 Windowing combined with ion-ion reactions for chemical noise elimination 有权
标题翻译：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。

6. 发明授权

US09343278B2 Data independent acquisition of product ion spectra and reference spectra library matching 有权
标题翻译：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。

7. 发明申请

US20160116413A1 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.

8. 发明申请

US20160047834A1 SYSTEMS AND METHODS FOR SAMPLE USE MAXIMIZATION 有权
公开(公告)号：US20160047834A1
公开(公告)日：2016-02-18
申请号：US14789967
申请日：2015-07-01
申请人： Theranos, Inc.
发明人： Anthony Nugent , Daniel Young , Elizabeth A. Holmes , Michael Siegel , Ryan Wistort
IPC分类号： G01N35/10 , G01N33/80 , C12Q1/68 , G01N33/74 , C12Q1/52 , G01N33/569 , G01N33/53 , G01N33/82 , G01N1/40 , G01N33/92
CPC分类号： G01N21/00 , B01L3/0275 , B01L2300/168 , B04B5/0421 , C12Q1/42 , C12Q1/48 , C12Q1/52 , C12Q1/6806 , C12Q1/6809 , C12Q1/689 , C12Q2600/158 , G01N1/4077 , G01N21/0303 , G01N21/51 , G01N21/59 , G01N33/5308 , G01N33/54326 , G01N33/54393 , G01N33/56972 , G01N33/56983 , G01N33/573 , G01N33/74 , G01N33/743 , G01N33/80 , G01N33/82 , G01N33/92 , G01N35/10 , G01N2001/4083 , G01N2035/00495 , G01N2333/575 , G01N2333/62 , G01N2333/91188 , G01N2333/96463 , G06F19/703 , G06T3/4084 , G06T7/0002 , G06T7/0012 , G06T2207/30004 , G06T2207/30168 , H04N5/23222
摘要： The present invention provides systems, devices, and methods for point-of-care and/or distributed testing services. The methods and devices of the invention are directed toward automatic detection of analytes in a bodily fluid. The components of the device can be modified to allow for more flexible and robust use with the disclosed methods for a variety of medical, laboratory, and other applications. The systems, devices, and methods of the present invention can allow for effective use of samples by improved sample preparation and analysis.

9. 发明授权

US09222134B2 Molecule detection system on a solid support 有权
标题翻译：分子检测系统坚实支持
公开(公告)号：US09222134B2
公开(公告)日：2015-12-29
申请号：US13919910
申请日：2013-06-17
申请人： ILLUMINA, INC.
发明人： Tobias Mann
IPC分类号： G01N33/48 , C12Q1/68 , G01N33/50 , G01N33/543 , G06F19/20 , G06F19/00
CPC分类号： C12Q1/6876 , C12Q1/6825 , C12Q1/6834 , C12Q1/6837 , G01N33/50 , G01N33/543 , G06F19/20 , G06F19/703
摘要： Disclosed herein are compositions and methods used for detecting different types of molecules associated with a site on a solid support.
摘要翻译：本文公开了用于检测与固体支持物上的位点相关联的不同类型分子的组合物和方法。

10. 发明申请

US20150287579A1 Data Independent Acquisition of Product Ion Spectra and Reference Spectra Library Matching 有权
标题翻译：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。

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