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公开(公告)号：US10115576B2
公开(公告)日：2018-10-30
申请号：US14563022
申请日：2014-12-08
Applicant: Waters Technologies Corporation
Inventor： Scott J. Geromanos , Marc V. Gorenstein , Daniel Golick , Steven J. Ciavarini
Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.
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公开(公告)号：US20180166265A1
公开(公告)日：2018-06-14
申请号：US15578148
申请日：2016-05-31
Applicant: WATERS TECHNOLOGIES CORPORATION
Inventor： Scott J. Geromanos , Steven J. Ciavarini , Curt Devlin
CPC classification number: H01J49/0036 , G01N30/72 , G01N30/86 , G01N30/8675 , G01N33/68 , G01N33/6854 , G16C20/70 , H01J49/0027 , H01J49/0031
Abstract: Techniques for performing data acquisition and analysis are described. A multi-mode acquisition strategy may be performed which iteratively selects mass isolation windows of different sizes in different scan cycles to acquire experimental data. The mass isolation windows selected may provide for acquiring elevated energy scan data for a defined set of m/z values. Single scan data analysis may be performed. Data analysis may include forming precursor charge clusters, chaining precursor charge clusters having the same mass to charge ratio to form peaks profiles, and using criteria to align precursor and product ions of the experimental data. Unsupervised and supervised clustering may be performed using a database and composite ion spectra formed from experimental data. Also described are a small molecule acquisition enhancement and additional techniques applicable for biopharmaceutical and other applications.
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公开(公告)号：US20150170892A1
公开(公告)日：2015-06-18
申请号：US14563022
申请日：2014-12-08
Applicant: Waters Technologies Corporation
Inventor： Scott J. Geromanos , Marc V. Gorenstein , Daniel Golick , Steven J. Ciavarini
CPC classification number: H01J49/004 , G01N27/622 , G01N30/72 , G01N30/7233 , G01N30/8631 , G01N30/8679 , H01J49/0036
Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.
Abstract translation: 分析复杂样品的方法包括对样品进行顺序色谱-MS-MS分析以获得具有同位素簇的多个实验质谱，其中多个光谱的每个光谱与色谱保留时间和离子 漂移时间 该方法还包括计算与样品中候选化合物相关的前体或产物离子的模型同位素簇，对应于构成化合物的元素的天然同位素丰度比。 该方法还包括将模拟同位素簇的峰与实验质谱之一的同位素簇的相应峰进行比较，以提取实验同位素簇的一个或多个饱和或干扰的峰，其中实验的至少一个峰 同位素簇是不饱和和不受干扰的。
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公开(公告)号：US20140330524A1
公开(公告)日：2014-11-06
申请号：US14360395
申请日：2012-11-16
Applicant: Waters Technologies Corporation
Inventor： Scott J. Geromanos , Johannes PC Vissers , James I. Langridge
CPC classification number: G01N30/7206 , F04C2270/041 , G01N30/7233 , G01N33/68 , G01N33/92 , H01J49/0036
Abstract: Techniques are described for quantification of molecules in a sample. Mass spectrometry is performed to obtain ionization intensities for precursor and product ions originating from a particular molecule. A first stet of precursor ions having the highest ionization intensities and originating from the particular molecule is determined. For each of the one or precursors in the first set, determined is a second set of one or more product ions that are fragments associated with said each precursor and have the highest ionization in intensities of product ions associated with said each precursor. An intensity sum is calculated for the particular molecule by adding ionization intensities of product ions included in the second sets for the one or more precursors in the first set. The intensity sum is compared to information included in a calibration standard. A quantity of the particular molecule in the sample is determined based on said comparing.
Abstract translation: 描述了用于定量样品中分子的技术。 进行质谱以获得源自特定分子的前体和产物离子的电离强度。 确定具有最高离子化强度并源于特定分子的前体离子的第一分支。 对于第一组中的一个或前体的每一个，确定的是与所述每个前体相关联并且与所述每个前体相关联的产物离子的强度具有最高电离离子的一个或多个产物离子的第二组。 通过对第一组中的一种或多种前体添加包含在第二组中的产物离子的离子化强度来计算特定分子的强度和。 将强度和与包括在校准标准中的信息进行比较。 基于所述比较确定样品中特定分子的量。
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公开(公告)号：US11137380B2
公开(公告)日：2021-10-05
申请号：US16878049
申请日：2020-05-19
Applicant: Waters Technologies Corporation
Inventor： Scott J. Geromanos , Marc V. Gorenstein , Daniel Golick , Steven J. Ciavarini
IPC: G01N30/86 , H01J49/00 , G01N27/622 , G01N30/72
Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.
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Patent Agency Ranking
公开(公告)号：US20190131117A1
公开(公告)日：2019-05-02
申请号：US16173473
申请日：2018-10-29
Applicant: Waters Technologies Corporation
Inventor： Scott J. Geromanos , Marc V. Gorenstein , Daniel Golick , Steven J. Ciavarini
CPC classification number: H01J49/004 , G01N27/622 , G01N30/72 , G01N30/7233 , G01N30/8631 , G01N30/8679 , H01J49/0036
Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.
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7.发明申请公开(公告)号：US20150311052A1
公开(公告)日：2015-10-29
申请号：US14613409
申请日：2015-02-04
Applicant: Waters Technologies Corporation
Inventor： Scott J. Geromanos , Jeffrey Cruz Silva , Guo-Zhong Li , Marc Victor Gorenstein
CPC classification number: H01J49/0036 , G01N30/7233 , G01N33/6848 , G06K9/00543 , H01J49/0031 , H01J49/005 , H01J49/26
Abstract: LC/MS data generated by an LC/MS system is analyzed to determine groupings of ions associated with originating molecules. Ions are grouped initially according to retention time, for example, using retention time or chromatographic peaks in mass chromatograms. After initial groupings are determined based on retention time, ion peak shapes are compared to determine whether ions should be excluded. Ions having peak shapes not matching other ions, or alternatively a reference peak shape, are excluded from the group.
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公开(公告)号：US20200279726A1
公开(公告)日：2020-09-03
申请号：US16878049
申请日：2020-05-19
Applicant: Waters Technologies Corporation
Inventor： Scott J. Geromanos , Marc V. Gorenstein , Daniel Golick , Steven J. Ciavarini
Abstract: A method of analyzing a complex sample includes performing a sequential chromatographic-IMS-MS analysis of a sample to obtain a plurality of experimental mass spectra having isotopic clusters, wherein each spectrum of the plurality of spectra is associated with a chromatographic retention time and an ion-mobility drift time. The method also includes calculating a model isotopic cluster of a precursor or product ion associated with a candidate compound in the sample, in correspondence to the natural isotopic-abundance ratios of elements composing the compound. The method further includes comparing peaks of the model isotopic cluster to corresponding peaks of an isotopic cluster of one of the experimental mass spectra to extract one or more saturated or interfered peaks of the experimental isotopic cluster, wherein at least one of the peaks of the experimental isotopic cluster is un-saturated and un-interfered.
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公开(公告)号：US08809062B2
公开(公告)日：2014-08-19
申请号：US13863492
申请日：2013-04-16
Applicant: Waters Technologies Corporation
Inventor： Marc Victor Gorenstein , Scott J. Geromanos , Jeffrey Cruz Silva , Guo-Zhong Li
IPC: G01N33/00
CPC classification number: H01J49/04 , C12Q1/37 , G01N27/62 , G01N30/72 , G01N30/7233 , G01N30/8665 , G01N30/8675 , G01N30/8679 , G01N33/6848 , G01N2030/042 , G01N2030/067
Abstract: A method (100) for analyzing chemicals includes fractionating a complex sample into at least two sample portions that each includes potions of two polypeptides though in different concentration ratios, digesting and performing LC/MS on each of the sample portions (110, and associating precursor ions observed via LC/MS with their corresponding polypeptide in response to LC/MS provided intensity data (170). A set of precursor ions that has substantially similar intensity ratios in both sample portions is determined to be associated with the same polypeptide.
Abstract translation: 用于分析化学品的方法（100）包括将复杂样品分馏成至少两个样品部分，每个样品部分各自包含不同浓度比的两种多肽，在每个样品部分（110和缔合前体）上消化并进行LC / MS 通过LC / MS与其对应的多肽响应于LC / MS观察到的离子提供强度数据（170）。确定两组样品部分中具有基本上相似的强度比的一组前体离子与相同的多肽相关。
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公开(公告)号：US20140038217A1
公开(公告)日：2014-02-06
申请号：US13863492
申请日：2013-04-16
Applicant: Waters Technologies Corporation
Inventor： Marc Victor Gorenstein , Scott J. Geromanos , Jeffrey Cruz Silva , Guo-Zhong Li
CPC classification number: H01J49/04 , C12Q1/37 , G01N27/62 , G01N30/72 , G01N30/7233 , G01N30/8665 , G01N30/8675 , G01N30/8679 , G01N33/6848 , G01N2030/042 , G01N2030/067
Abstract: A method (100) for analyzing chemicals includes fractionating a complex sample into at least two sample portions that each includes potions of two polypeptides though in different concentration ratios, digesting and performing LC/MS on each of the sample portions (110, and associating precursor ions observed via LC/MS with their corresponding polypeptide in response to LC/MS provided intensity data (170). A set of precursor ions that has substantially similar intensity ratios in both sample portions is determined to be associated with the same polypeptide.
Abstract translation: 用于分析化学品的方法（100）包括将复杂样品分馏成至少两个样品部分，每个样品部分各自包含不同浓度比的两种多肽，在每个样品部分（110和缔合前体）上消化并进行LC / MS 通过LC / MS与其对应的多肽响应于LC / MS观察到的离子提供强度数据（170）。确定两组样品部分中具有基本上相似的强度比的一组前体离子与相同的多肽相关。
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