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1. 发明申请

WO2011091023A1 TECHNIQUES FOR EFFICIENT FRAGMENTATION OF PEPTIDES 审中-公开
标题翻译：用于有效分散肽的技术
公开(公告)号：WO2011091023A1
公开(公告)日：2011-07-28
申请号：PCT/US2011/021696
申请日：2011-01-19
申请人： WATERS TECHNOLOGIES CORPORATION , GEROMANOS, Scott, J. , VISSERS, Johannes, P.C. , DORSCHEL, Craig, A. , CHAKRABORTY, Asish, B. , CHEN, Weibin
发明人： GEROMANOS, Scott, J. , VISSERS, Johannes, P.C. , DORSCHEL, Craig, A. , CHAKRABORTY, Asish, B. , CHEN, Weibin
IPC分类号： H01J49/00
CPC分类号： H01J49/0031 , G01N30/7266 , H01J49/005 , H01J49/14
摘要： Techniques are described for performing mass spectrometry. A stream of one or more ions is generated. The stream is transmitted into a collision cell over a period of time. In accordance with a set of criteria including a retention time of one or more precursor ions, a collision energy of the collision cell is selected to generate one or more product ions for said one or more precursor ions in said stream.
摘要翻译：描述了进行质谱分析的技术。产生一个或多个离子流。流在一段时间内被传送到碰撞单元。根据包括一个或多个前体离子的保留时间的一组标准，选择碰撞池的碰撞能量以产生所述流中所述一种或多种前体离子的一种或多种产物离子。

2. 发明申请

WO2007140251A3 APPARATUS AND METHOD FOR PERFORMING MASS SPECTROSCOPY 审中-公开
公开(公告)号：WO2007140251A3
公开(公告)日：2007-12-06
申请号：PCT/US2007/069657
申请日：2007-05-24
申请人： WATERS INVESTMENTS LIMITED , GEROMANOS, Scott, J. , LI, Guo-Zhong , SILVA, Jeffrey, C. , GORENSTEIN, Marc, V. , VISSERS, Hans
发明人： GEROMANOS, Scott, J. , LI, Guo-Zhong , SILVA, Jeffrey, C. , GORENSTEIN, Marc, V. , VISSERS, Hans
IPC分类号： G01N33/48 , C12Q1/00
摘要： Embodiments of the present invention are directed to apparatus and methods for performing mass spectrometry. Data pair information is subjected to an ion audit process in which data pair information that relates to scored compounds is subtracted from the data pair information. The depleted information more readily reveals data pair information for compounds present with smaller signals.

3. 发明申请

WO2005114930A2 METHOD AND APPARATUS FOR IDENTIFYING PROTEINS IN MIXTURES 审中-公开
标题翻译：用于鉴定混合蛋白的方法和装置
公开(公告)号：WO2005114930A2
公开(公告)日：2005-12-01
申请号：PCT/US2005/017742
申请日：2005-05-20
申请人： WATERS INVESTMENT LIMITED , GEROMANOS, Scott, J. , GORENSTEIN, Marc, Victor , SILVA, Jeffrey, Cruz , LI, Guo-Zhong
发明人： GEROMANOS, Scott, J. , GORENSTEIN, Marc, Victor , SILVA, Jeffrey, Cruz , LI, Guo-Zhong
IPC分类号： H04L13/18
CPC分类号： G06F19/16 , G01N33/6848 , G01N2030/8831 , H01J49/0036 , H01J49/0431 , H01J49/426 , G01N30/7233
摘要： Protein identification in a complex sample begins by selecting a database having proteins likely to be in the sample. In-silico digestion is performed on the proteins in the database to produce peptides. A target peptide is selected from the produced peptides. The masses of the Y- and B-ion fragments of the target peptide are determined. Thus, a list of masses is assembled. This list contains the Y-ions, B-ions as well as the unique mass associated with the unfragmented precursor itself. These masses are used to search previously obtained low- and high-energy AMRTs obtained from LC/MS analysis of the complex sample for any and all of the masses on the list. Any mass observed in the data within a detection threshold are considered a hit. If enough hits accumulate in a given retention time, the target peptide is identified as being in the sample. Peptides in the data base can detect peptides in the sample provided there is sufficient sequence overlap. Because sequence identity is not required, modified peptides can be found in the sample. The list of peptides identified in the complex sample can be used to identify the proteins present in the sample, track the chromatographic retention times of peptides between samples, and quantitate the peptides and proteins present in complex samples.
摘要翻译：复杂样品中的蛋白质鉴定开始于选择具有可能在样品中的蛋白质的数据库。对数据库中的蛋白质进行计算机内消化以产生肽。靶肽选自产生的肽。确定靶肽的Y和B离子片段的质量。因此，组合了一个质量清单。该列表包含Y离子，B离子以及与未分解前体本身相关联的独特质量。这些质量用于搜索从列表中的任何和所有质量的复杂样本的LC / MS分析中获得的先前获得的低能量和高能量AMRT。在检测阈值内的数据中观察到的任何质量都被认为是命中。如果足够的命中在给定的保留时间内积累，则目标肽被鉴定为在样品中。数据库中的肽可以检测样品中的肽，只要有足够的序列重叠。因为不需要序列同一性，所以可以在样品中找到修饰的肽。在复杂样品中鉴定的肽列表可用于鉴定样品中存在的蛋白质，跟踪样品间肽的色谱保留时间，并定量复杂样品中存在的肽和蛋白质。

4. 发明申请

WO2006133192A2 GENERATION AND USE OF A CATALOG OF POLYPEPTIDE-RELATED INFORMATION FOR CHEMICAL ANALYSES 审中-公开
标题翻译：化学分析的多肽相关信息的产生和使用
公开(公告)号：WO2006133192A2
公开(公告)日：2006-12-14
申请号：PCT/US2006/021920
申请日：2006-06-05
申请人： WATERS INVESTMENTS LIMITED , GORENSTEIN, Marc, V. , GEROMANOS, Scott, J. , SILVA, Jeffrey, Cruz , LI, Guo-Zhong
发明人： GORENSTEIN, Marc, V. , GEROMANOS, Scott, J. , SILVA, Jeffrey, Cruz , LI, Guo-Zhong
IPC分类号： G01N33/50
CPC分类号： H01J49/04 , C12Q1/37 , G01N27/62 , G01N30/72 , G01N30/7233 , G01N30/8665 , G01N30/8675 , G01N30/8679 , G01N33/6848 , G01N2030/042 , G01N2030/067
摘要： A method for performing chemical analyses includes digesting a reference sample to obtain precursors associated with a polypeptide in the sample, separating the precursors to determine values associated with retention times of the separated precursors, ionizing the separated precursors to form precursor ions, mass analyzing the precursor ions to determine values associated with mass and with ion intensity, and storing a profile of the polypeptide defined by the determined values. A subject sample is analyzed, and the polypeptide is detected in the subject sample in response to a match between subject-sample and profile values. An apparatus for performing chemical analyses includes a chromatography module, a mass-spectrometry module, and a computer module.
摘要翻译：用于进行化学分析的方法包括消化参考样品以获得与样品中的多肽相关的前体，分离前体以确定与分离的前体的保留时间相关的值，电离分离的前体以形成前体离子，大量分析前体离子以确定与质量和离子强度相关的值，并存储由确定的值定义的多肽的谱。分析受试者样品，并且响应于受试者样本和特征值之间的匹配，在受试者样品中检测多肽。用于进行化学分析的装置包括色谱模块，质谱模块和计算机模块。

5. 发明申请

WO2005113830A2 SYSTEM AND METHOD FOR GROUPING PRECURSOR AND FRAGMENT IONS USING SELECTED ION CHROMATOGRAMS 审中-公开
标题翻译：使用选择的离子色谱法分类前体和片段离子的系统和方法
公开(公告)号：WO2005113830A2
公开(公告)日：2005-12-01
申请号：PCT/US2005/017743
申请日：2005-05-20
申请人： WATERS INVESTMENT LIMITED , GEROMANOS, Scott, J. , SILVA, Jeffrey, Cruz , LI, Guo-Zhong , GORENSTEIN, Marc, Victor
发明人： GEROMANOS, Scott, J. , SILVA, Jeffrey, Cruz , LI, Guo-Zhong , GORENSTEIN, Marc, Victor
IPC分类号： C12Q1/68
CPC分类号： H01J49/0036 , G01N30/7233 , G01N33/6848 , G06K9/00536 , H01J49/0031 , H01J49/005 , H01J49/26
摘要： 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.
摘要翻译：分析由LC / MS系统产生的LC / MS数据，以确定与起始分子相关的离子的分组。离子根据保留时间最初分组，例如使用质谱图中的保留时间或色谱峰。在基于保留时间确定初始分组之后，比较离子峰形状以确定离子是否应被排除。具有不匹配其他离子的峰形状的离子或者另外参考峰形状的离子从组中排除。

6. 发明申请

WO2006133191A2 METHODS AND APPARATUS FOR PERFORMING RETENTION-TIME MATCHING 审中-公开
标题翻译：用于执行保持时间匹配的方法和装置
公开(公告)号：WO2006133191A2
公开(公告)日：2006-12-14
申请号：PCT/US2006/021919
申请日：2006-06-05
申请人： WATERS INVESTMENTS LIMITED , GORENSTEIN, Marc, V. , GEROMANOS, Scott, J. , SILVA, Jeffrey, Cruz , ZHONG, Li-Guo
发明人： GORENSTEIN, Marc, V. , GEROMANOS, Scott, J. , SILVA, Jeffrey, Cruz , ZHONG, Li-Guo
IPC分类号： G01R27/28
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 a 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匹配的方法包括提供从样品注入获得的输入数据集，每个数据集包括前体离子和一个或多个产物离子，根据单个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。

7. 发明申请

WO2006133109A1 METHODS AND APPARATUS FOR FRACTIONATION-BASED CHEMICAL ANALYSES 审中-公开
标题翻译：用于基于分解的化学分析的方法和装置
公开(公告)号：WO2006133109A1
公开(公告)日：2006-12-14
申请号：PCT/US2006/021771
申请日：2006-06-05
申请人： WATERS INVESTMENTS LIMITED , GORENSTEIN, Marc, V. , GEROMANOS, Scott, J. , SILVA, Jeffrey, Cruz , LI, Guo-Zhong
发明人： GORENSTEIN, Marc, V. , GEROMANOS, Scott, J. , SILVA, Jeffrey, Cruz , LI, Guo-Zhong
IPC分类号： G01N33/00
CPC分类号： H01J49/04 , C12Q1/37 , G01N27/62 , G01N30/72 , G01N30/7233 , G01N30/8665 , G01N30/8675 , G01N30/8679 , G01N33/6848 , G01N2030/042 , G01N2030/067
摘要： 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.
摘要翻译：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。

8. 发明申请

WO2016196432A1 TECHNIQUES FOR PROCESSING OF MASS SPECTRAL DATA 审中-公开
标题翻译：用于处理大量光谱数据的技术
公开(公告)号：WO2016196432A1
公开(公告)日：2016-12-08
申请号：PCT/US2016/034959
申请日：2016-05-31
申请人： WATERS TECHNOLOGIES CORPORATION
发明人： GEROMANOS, Scott, J. , CIAVARINI, Steven, J. , DEVLIN, Curt
IPC分类号： G06F19/00 , H01J49/00 , G01N30/72 , G01N30/86 , G01N33/68
CPC分类号： H01J49/0036 , G01N30/72 , G01N30/86 , G01N30/8675 , G01N33/68 , G01N33/6854 , G06F19/707 , H01J49/0027 , H01J49/0031
摘要： 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.
摘要翻译：描述了用于执行数据采集和分析的技术。可以执行多模式采集策略，其在不同扫描周期中迭代地选择不同大小的质量隔离窗口以获取实验数据。选择的质量隔离窗口可以提供用于获取用于定义的一组m / z值的升高的能量扫描数据。可以执行单扫描数据分析。数据分析可以包括形成前体电荷簇，具有相同质荷比的连接前体电荷簇，以形成峰分布，并使用准则来对准实验数据的前体和产物离子。可以使用由实验数据形成的数据库和复合离子光谱来执行无监督和监督聚类。还描述了小分子获取增强和适用于生物制药和其它应用的附加技术。

9. 发明申请

WO2015191993A1 SYSTEM AND METHOD FOR ENHANCING CHARGE-STATE DETERMINATION IN ELECTROSPRAY MASS SPECTROMETRY 审中-公开
标题翻译：用于增强电喷雾质谱分析中的充电状态测定的系统和方法
公开(公告)号：WO2015191993A1
公开(公告)日：2015-12-17
申请号：PCT/US2015/035540
申请日：2015-06-12
申请人： WATERS TECHNOLOGIES CORPORATION
发明人： GEROMANOS, Scott, J. , CIAVARINI, Steven, J.
IPC分类号： H01J49/10 , H01J49/14 , G01N30/72
CPC分类号： H01J49/0036 , G01N30/8675
摘要： A method of mass spectrometry comprises ionising a sample and obtaining mass spectral data relating to a plurality of ion detection events. The method then comprises applying match tolerances for mass to charge ratio (m/z), chromatographic retention time (t r ), and ion mobility drift time (t d ), to the ion detection events in order to determine possible charge state connections. The method also comprises constructing a tentative isotope chain and querying ion detection events for a match to the tentative isotope chain. Once a tentative isotope chain has been constructed, the method further comprises determining a corresponding theoretical molecular mass and a corresponding theoretical isotopic distribution, querying one or more lookup tables and returning one or more parameters (New X, New X', Δ New X') related to the fractional mass to charge ratio (f m/z ) and at least one of: ion mobility drift time (t d ); and nominal mass to charge ratio (N m/Z ), of the ion detection events, and using the one or more parameters (New X, New X', Δ New X') to determine a unique charge state of the ions.
摘要翻译：质谱法包括使样品电离并获得与多个离子检测事件相关的质谱数据。该方法然后包括将质量与电荷比（m / z），色谱保留时间（tr）和离子迁移率漂移时间（td）的匹配公差应用于离子检测事件，以便确定可能的电荷状态连接。该方法还包括构建临时同位素链和查询离子检测事件以与暂定同位素链匹配。一旦建立了临时同位素链，该方法还包括确定对应的理论分子质量和相应的理论同位素分布，查询一个或多个查找表并返回一个或多个参数（New X，New X'，ΔNew X' ）与分数质荷比（fm / z）和离子迁移率漂移时间（td）中的至少一个相关。和离子检测事件的标称质荷比（Nm / Z），并使用一个或多个参数（New X，New X'，ΔNew X'）来确定离子的独特电荷状态。

10. 发明申请

WO2013081852A1 TECHNIQUES FOR QUANTIFICATION OF SAMPLES 审中-公开
标题翻译：样品定量技术
公开(公告)号：WO2013081852A1
公开(公告)日：2013-06-06
申请号：PCT/US2012/065441
申请日：2012-11-16
申请人： WATERS TECHNOLOGIES CORPORATION
发明人： GEROMANOS, Scott, J. , VISSERS, Johannes PC , LANGRIDGE, James, I.
IPC分类号： G01N24/00 , G06F19/00
CPC分类号： G01N30/7206 , F04C2270/041 , G01N30/7233 , G01N33/68 , G01N33/92 , H01J49/0036
摘要： 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 set 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 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.
摘要翻译：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。确定具有最高电离强度并源于特定分子的第一组前体离子。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具有最高离子化强度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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