公开(公告)号：US20140179020A1

公开(公告)日：2014-06-26

申请号：US13721603

申请日：2012-12-20

Applicant: David A. WRIGHT

Inventor： David A. WRIGHT

IPC: G01N27/62

CPC classification number: H01J49/0036 ,  G16C20/20 ,  Y10T436/24

Abstract: A method for matching each of a plurality of progenitor ion types to respective product or fragment ion types, comprising: generating the plurality of progenitor ion types over a time range by ionizing compounds eluting during the time range using an atmospheric pressure ion source; generating the product or fragment ion types within a pressure range of 750 mTorr to atmospheric pressure in an ionization chamber or first vacuum chamber; detecting abundances of the plurality of progenitor ion types and the product or fragment ion types using a mass analyzer; calculating a plurality of extracted ion chromatograms (XICs) relating to the detected abundances; automatically detecting and characterizing chromatogram peaks within each XIC; automatically generating synthetic analytical fit peaks; performing cross-correlation score calculations between each pair of synthetic analytical fit peaks; and recognizing matches based on the cross correlation scores.

Abstract translation: 一种将多种前体离子类型中的每一种与相应的产物或碎片离子类型相匹配的方法，包括：通过使用大气压离子源在所述时间范围内电离化合物在一段时间范围内产生所述多种祖细胞离子类型; 在电离室或第一真空室中产生在750mTorr至大气压力的压力范围内的产物或碎片离子类型; 使用质量分析器检测多种前体离子类型的丰度和产物或碎片离子类型; 计算与检测到的丰度相关的多个提取离子色谱图（XIC）; 自动检测和表征每个XIC内的色谱峰; 自动生成合成分析拟合峰; 在每对合成分析拟合峰之间进行互相关分数计算; 并根据互相关分数识别匹配。

公开(公告)号：US20140142865A1

公开(公告)日：2014-05-22

申请号：US13682443

申请日：2012-11-20

Applicant: David A. WRIGHT

Inventor： David A. WRIGHT

IPC: H01J49/00 ,  G06F19/00

CPC classification number: H01J49/0036 ,  G16C20/20

Abstract: A method of acquiring and interpreting data using a mass spectrometer system and a local mass spectral library comprises: (a) generating a multiplexed mass spectrum, the multiplexed mass spectrum comprising a superposition of a plurality of product-ion mass spectra comprising a plurality of product-ion types, each product-ion mass spectrum corresponding to fragmentation of a respective precursor-ion type; (b) recognizing a respective set of two or more product-ion types corresponding to each of one or more of the product-ion mass spectra by recognizing correlations between the elution profiles of said two or more product-ion types corresponding to each said respective set; and (c) determining if each recognized set of two or more product-ion types corresponds to a product-ion mass spectrum previously observed using said mass spectrometer system by comparing the m/z ratios of the product ion types to information in at least one entry of the local mass spectral library.

Abstract translation: 使用质谱仪系统和局部质谱库获取和解释数据的方法包括：（a）产生多路复用质谱，所述多重质谱包括多个产物离子质谱的叠加，其包括多个产物 每种产物离子质谱对应于各自的前体离子型的断裂; （b）通过识别所述两个或多个产物离子类型的洗脱曲线之间的相关性来识别与一个或多个产物离子质谱中的每一个对应的两组或更多种产品离子类型的相应组， 组; 和（c）确定两个或多个产品离子类型的每个识别的集合是否对应于使用所述质谱仪系统先前观察到的产物离子质谱，通过将产物离子类型的m / z比与至少一个 进入当地质谱库。

公开(公告)号：US20120158318A1

公开(公告)日：2012-06-21

申请号：US12970570

申请日：2010-12-16

Applicant: David A. WRIGHT

Inventor： David A. WRIGHT

IPC: G06F19/00 ,  B01D59/44 ,  H01J49/26

CPC classification number: G01N30/8675 ,  B01D59/44 ,  G01N15/02 ,  G01N30/72 ,  G01N30/7266 ,  G01N30/8637 ,  G01N30/8641 ,  G01N30/8686 ,  G06F17/40 ,  G06F19/00 ,  G06F19/703 ,  H01J49/0031 ,  H01J49/0036

Abstract: A method for matching precursor ions to product ions generated in a chromatography—mass spectrometry experiment comprises: choosing a time window defining a region of interest for precursor ion data and product ion data generated by the experiment; constructing a plurality of extracted ion chromatograms (XICs) for the precursor ion data and the product ion data within the region of interest; automatically detecting and characterizing chromatogram peaks within each XIC and automatically generating synthetic analytical fit peaks thereof; discarding a subset of the synthetic analytical peaks which do not satisfy noise reduction rules; performing a respective cross-correlation score calculation between each pair of synthetic analytical fit peaks; and recognizing matches between precursor ions and product ions based on the cross correlation scores.

Abstract translation: 将前体离子与在色谱 - 质谱实验中产生的产物离子相匹配的方法包括：选择定义前体离子数据的关注区域的时间窗口和通过实验产生的产物离子数据; 构建用于前体离子数据和感兴趣区域内的产物离子数据的多个提取离子色谱图（XIC）; 自动检测和表征每个XIC内的色谱峰，并自动产生合成分析拟合峰; 丢弃不符合降噪规则的合成分析峰的子集; 在每对合成分析拟合峰之间执行相应的互相关分数计算; 并基于互相关分数识别前体离子和产物离子之间的匹配。

公开(公告)号：US20140252218A1

公开(公告)日：2014-09-11

申请号：US13785620

申请日：2013-03-05

Applicant: David A. WRIGHT ,  Thomas D. McCLURE ,  Michael J. ATHANAS

Inventor： David A. WRIGHT ,  Thomas D. McCLURE ,  Michael J. ATHANAS

IPC: H01J49/00

CPC classification number: H01J49/0036 ,  H01J49/0031

Abstract: A method for tandem mass spectrometry of a plurality of eluting compounds comprises: (a) performing, during a time period, the steps of: ionizing the plurality of eluting compounds to generate a plurality of precursor ion species; introducing the plurality of precursor ions into a fragmentation cell operated at constant fragmentation energy so as to generate a plurality of product-ion species from at least a portion of the precursor ion species; and generating a mass spectrum of the plurality of product-ion species; and (b) recognizing matches between certain of the product ion species generated during the time period based on correlations between elution profiles of the product ion species.

Abstract translation: 多种洗脱化合物的串联质谱法的方法包括：（a）在一段时间内进行以下步骤：使多个洗脱的化合物电离以产生多个前体离子物质; 将多个前体离子引入到以恒定的断裂能量操作的碎裂细胞中，以便从至少一部分前体离子物质产生多个产物离子物质; 并产生所述多个产物离子物质的质谱; 和（b）基于产物离子物质的洗脱曲线之间的相关性来识别在该时间段期间产生的某些产物离子物质之间的匹配。

公开(公告)号：US20140138531A1

公开(公告)日：2014-05-22

申请号：US13682384

申请日：2012-11-20

Applicant: David A. WRIGHT

Inventor： David A. WRIGHT

IPC: H01J49/00 ,  H01J49/40 ,  H01J49/28 ,  H01J49/26

CPC classification number: H01J49/0036 ,  G16C20/20 ,  H01J49/26 ,  H01J49/282 ,  H01J49/40

Abstract: A method is provided for acquiring and interpreting data using a mass spectrometer, said method comprising: (a) generating a multiplexed mass spectrum using the mass spectrometer system, the multiplexed mass spectrum comprising a superposition of a plurality of product-ion mass spectra comprising a plurality of product-ion types having respective product-ion mass-to-charge (m/z) ratios, each product-ion mass spectrum corresponding to fragmentation of a respective precursor-ion type formed by ionization of a chemical compound, each precursor-ion type having a respective precursor-ion mass-to-charge (m/z) ratio and (b) recognizing a set comprising a precursor-ion type and one or more product-ion types corresponding to each of one or more of the product-ion mass spectra by recognizing one or more losses of a respective valid neutral molecule from each said precursor-ion type.

Abstract translation: 提供了一种用于使用质谱仪获取和解释数据的方法，所述方法包括：（a）使用质谱仪系统产生多路质谱，所述多重质谱包括多个产物离子质谱的叠加，包括 多个产品离子类型具有各自的产物离子质荷比（m / z）比，每个产物离子质谱对应于通过化学化合物的电离形成的各自的前体离子型的分裂，每个前体 - 具有各自的前体 - 离子质荷比（m / z）比的离子型和（b）识别包含前体离子型和与产物中的一种或多种相对应的一种或多种产物离子类型的组 通过从每种所述前体离子型识别相应的有效中性分子的一个或多个损失来确定质谱。

公开(公告)号：US20120089344A1

公开(公告)日：2012-04-12

申请号：US12900234

申请日：2010-10-07

Applicant: David A. WRIGHT

Inventor： David A. WRIGHT

IPC: G06F19/00 ,  G06F17/10 ,  G06F15/18 ,  G01N31/00

CPC classification number: G01N30/8624 ,  G01J3/28 ,  G01N30/8662 ,  G06F19/703 ,  G06K9/0053 ,  G06K9/6263 ,  H01J49/0036

Abstract: There is provided a method of automatically identifying and characterizing spectral peaks of a spectrum generated by an analytical apparatus comprising the steps of: receiving the spectrum generated by the analytical apparatus; automatically subtracting a baseline from the spectrum so as to generate a baseline-corrected spectrum; automatically detecting and characterizing the spectral peaks in the baseline-corrected spectrum; reporting the detected and characterized spectral peaks to a user; receiving a list of adjustments to be made to the detecting and characterizing step from the user; and adjusting exit values used in the detecting and characterizing step, based on the list of adjustments.

Abstract translation: 提供了一种自动识别和表征由分析装置产生的光谱的光谱峰值的方法，包括以下步骤：接收由分析装置产生的光谱; 自动从光谱中减去基线，以便产生基线校正光谱; 自动检测和表征基线校正光谱中的光谱峰; 将检测到的和表征的光谱峰值报告给用户; 从用户接收到对检测和表征步骤的调整的列表; 以及基于调整列表来调整在检测和表征步骤中使用的退出值。

公开(公告)号：US20130131998A1

公开(公告)日：2013-05-23

申请号：US13300287

申请日：2011-11-18

Applicant: David A. WRIGHT

Inventor： David A. WRIGHT

IPC: G06F19/00 ,  G01N30/00

CPC classification number: G01N30/8675 ,  G01N30/7233 ,  G16C20/20 ,  H01J49/0036

Abstract: A method for automatically identifying groups of related peaks generated in a chromatography-mass spectrometry experiment comprises automatically choosing a time window defining a region of interest for mass spectral data generated by the experiment; automatically constructing a plurality of extracted ion chromatograms (XICs) for mass spectral peaks observed within the region of interest; automatically detecting and characterizing chromatogram peaks within each XIC and automatically generating synthetic analytical fit peaks thereof; automatically discarding a subset of the synthetic analytical peaks which do not satisfy noise reduction rules; automatically performing a respective cross-correlation score calculation between each pair of synthetic analytical fit peaks; and automatically identifying groups of correlated peaks in at least one mass spectrum within the region of interest.

Abstract translation: 用于自动识别在色谱 - 质谱实验中产生的相关峰的组的方法包括自动选择定义由实验生成的质谱数据的感兴趣区域的时间窗; 自动构建在感兴趣区域内观察到的质谱峰的多个提取离子色谱图（XIC）; 自动检测和表征每个XIC内的色谱峰，并自动产生合成分析拟合峰; 自动丢弃不符合降噪规则的合成分析峰的子集; 在每对合成分析拟合峰值之间自动执行相应的互相关分数计算; 并且在感兴趣区域内的至少一个质谱中自动识别相关峰组。

公开(公告)号：US20110246092A1

公开(公告)日：2011-10-06

申请号：US13157843

申请日：2011-06-10

Applicant: David A. WRIGHT ,  Robert A. GROTHE, JR.

Inventor： David A. WRIGHT ,  Robert A. GROTHE, JR.

IPC: G06F19/00

CPC classification number: G01N30/8624 ,  G01N30/8637 ,  G01N30/8641 ,  G06F19/703 ,  G01N30/8693

Abstract: There is provided a method of automatically identifying and characterizing spectral peaks of a spectrum generated by an analytical apparatus and reporting information relating to the spectral peaks to a user, comprising the steps of receiving the spectrum generated by the analytical apparatus; automatically subtracting a baseline from the spectrum so as to generate a baseline-corrected spectrum; automatically detecting and characterizing the spectral peaks in the baseline-corrected spectrum; and reporting at least one item of information relating to each detected and characterized spectral peak to a user. In embodiments, baseline model curve parameters or peak model curve parameters are neither input by nor exposed to the user prior to the reporting step.

Abstract translation: 提供了一种自动识别和表征由分析装置生成的频谱的频谱峰值并向用户报告与频谱峰值有关的信息的方法，包括以下步骤：接收由分析装置产生的频谱; 自动从光谱中减去基线，以便产生基线校正光谱; 自动检测和表征基线校正光谱中的光谱峰; 以及向用户报告与每个检测到的和表征的频谱峰值有关的至少一个信息项。 在实施例中，在报告步骤之前，基准模型曲线参数或峰值模型曲线参数既不由用户输入也不暴露给用户。

公开(公告)号：US20100100336A1

公开(公告)日：2010-04-22

申请号：US12255531

申请日：2008-10-21

Applicant: David A. WRIGHT ,  Robert A. Grothe, JR.

Inventor： David A. WRIGHT ,  Robert A. Grothe, JR.

IPC: G06F19/00 ,  G01N30/00

CPC classification number: G01N30/8624 ,  G01N30/8637 ,  G01N30/8641 ,  G06F19/703 ,  G01N30/8693

Abstract: There is provided a method of automatically identifying and characterizing spectral peaks of a spectrum generated by an analytical apparatus and reporting information relating to the spectral peaks to a user, comprising the steps of: receiving the spectrum generated by the analytical apparatus; automatically subtracting a baseline from the spectrum so as to generate a baseline-corrected spectrum; automatically detecting and characterizing the spectral peaks in the baseline-corrected spectrum; and reporting at least one item of information relating to each detected and characterized spectral peak to a user. In embodiments, baseline model curve parameters or peak model curve parameters are neither input by nor exposed to the user prior to the reporting step.

Abstract translation: 提供了一种自动识别和表征由分析装置生成的频谱的频谱峰值并将与频谱峰值相关的信息报告给用户的方法，包括以下步骤：接收由分析装置产生的频谱; 自动从光谱中减去基线，以便产生基线校正光谱; 自动检测和表征基线校正光谱中的光谱峰; 以及向用户报告与每个检测到的和表征的频谱峰值有关的至少一个信息项。 在实施例中，在报告步骤之前，基准模型曲线参数或峰值模型曲线参数既不由用户输入也不暴露给用户。