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1. 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。

2. 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。

3. 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。

4. 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。

5. 发明申请

WO2018094396A1 TECHNIQUES FOR MASS ANALYZING A COMPLEX SAMPLE 审中-公开
公开(公告)号：WO2018094396A1
公开(公告)日：2018-05-24
申请号：PCT/US2017/062811
申请日：2017-11-21
申请人： WATERS TECHNOLOGIES CORPORATION
发明人： GEROMANOS, Scott, J. , DEVLIN, Curt , CIAVARINI, Steven, J.
IPC分类号： G06F19/18 , G06F19/24 , H01J49/00
摘要： Techniques and apparatus for analyzing mass spectrometry data are described. In one embodiment, for example, an apparatus may include logic to access a product ion data set generated via mass analyzing a sample comprising a target precursor, access precursor composition information for elements of the target precursor that includes nominal mass and mass defect information, determine nominal mass (NM)-mass defect (MD) relationship information for ion fragments associated with the target precursor based on the precursor composition information, determine one or more fragment upper boundaries and one or more fragment lower boundaries, extract candidate ion fragments from the ion fragments via applying the one or more fragment upper boundaries and the one or more fragment lower boundaries to the NM-MD relationship information, and determine target ion fragments from the plurality of candidate ion fragments based on fragmentation efficiency information associated with the candidate ion fragments. Other embodiments are described and claimed.

6. 发明申请

WO2015191999A1 ANALYSIS OF COMPLEX BIOLOGICAL MATRICES THROUGH TARGETING AND ADVANCED PRECURSOR AND PRODUCT ION ALIGNMENT 审中-公开
标题翻译：通过目标和先进的前体和产品离子对准分析复杂生物学基础
公开(公告)号：WO2015191999A1
公开(公告)日：2015-12-17
申请号：PCT/US2015/035555
申请日：2015-06-12
申请人： WATERS TECHNOLOGIES CORPORATION
发明人： GEROMANOS, Scott, J. , CIAVARINI, Steven, J. , LANGRIDGE, James, I. , WILLIAMS, Brad, J. , NOLD, Michael, J.
IPC分类号： H01J49/10 , H01J49/14 , G01N30/72
CPC分类号： G01N33/6848 , G01N30/72 , H01J49/0031 , H01J49/421
摘要： A method of mass spectrometry comprises ionising a sample eluting from a separation device in order to generate a plurality of parent ions. Multiple cycles of operation are performed as the sample elutes from the separation device. Each cycle of operation comprises mass analysing the parent ions to obtain parent ion mass spectral data, and mass analysing fragment or product ions derived from the parent ion to obtain fragment or product ion mass spectral data. Each cycle of operation also comprises mass analysing fragment or product ions derived from parent ions having mass to charge ratios within a first range to obtain first fragment or product ion mass spectral data, and mass analysing fragment or product ions derived from parent ions having mass to charge ratios within a second different range to obtain second fragment or product ion mass spectral data. The method can provide a hybrid data independent acquisition (DIA) and data dependent acquisition (DDA) approach.
摘要翻译：质谱法包括将从分离装置洗脱的样品电离以产生多个母体离子。当样品从分离装置洗脱出来时，执行多个操作循环。每个操作循环包括对母体离子进行大量分析以获得母体离子质谱数据，以及质量分析从母体离子衍生的片段或产物离子，以获得片段或产物离子质谱数据。每个操作循环还包括质量分析衍生自具有质荷比在第一范围内的母离子的片段或产物离子，以获得第一片段或产物离子质谱数据，以及质量分析衍生自母体离子的片段或产物离子，电荷比在第二不同范围内，以获得第二片段或产物离子质谱数据。该方法可以提供混合数据独占采集（DIA）和数据相关采集（DDA）方法。

7. 发明申请

WO2015191980A1 INTELLIGENT TARGET-BASED ACQUISITION 审中-公开
标题翻译：基于智能目标的收购
公开(公告)号：WO2015191980A1
公开(公告)日：2015-12-17
申请号：PCT/US2015/035521
申请日：2015-06-12
申请人： WATERS TECHNOLOGIES CORPORATION
发明人： GEROMANOS, Scott, J. , CIAVARINI, Steven, J. , CHEN, Weibin , HOUEL, Stephane
IPC分类号： H01J49/10 , H01J49/14 , G01N30/72
CPC分类号： H01J49/0036 , G01N30/72 , G01N30/8675 , G01N30/8679 , G01N30/8686 , G01N30/8693 , H01J49/0031
摘要： A method of mass spectrometry comprises ionising a sample eluting from a separation device in order to generate a plurality of parent ions. The method further comprises generating a target list of ions, which includes a predicted mass to charge ratio, a predicted chromatographic retention or elution time, and a predicted ion mobility drift time, derived from a model. Multiple cycles of operation are then performed as the sample elutes from the separation device. Each cycle of operation includes mass filtering the parent ions so that selected ions having mass to charge ratios within a first mass to charge ratio range are onwardly transmitted to a fragmentation or reaction device. The target list is then checked and the model is updated accordingly. The first mass to charge ratio range can then be adjusted in response to the updated model.
摘要翻译：质谱法包括将从分离装置洗脱的样品电离以产生多个母体离子。该方法还包括产生目标离子列表，其包括从模型导出的预测的质荷比，预测的色谱保留或洗脱时间以及预测的离子迁移率漂移时间。随着样品从分离装置洗脱出来，进行多个操作循环。每个操作循环包括对母离子进行质量过滤，使得在第一质荷比范围内具有质荷比的选定离子向上传递到碎裂或反应装置。然后检查目标列表，并相应地更新模型。然后可以响应于更新的模型来调整第一质量到充电比率范围。

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