Systems and Methods for Utilizing Accurate Mass Information for Elemental Composition Determination
    1.
    发明申请
    Systems and Methods for Utilizing Accurate Mass Information for Elemental Composition Determination 审中-公开
    用于元素组成确定的精确质量信息的系统和方法

    公开(公告)号:US20150228464A1

    公开(公告)日:2015-08-13

    申请号:US14617805

    申请日:2015-02-09

    CPC classification number: H01J49/004 H01J49/0036

    Abstract: A precursor ion spectrum and one or more product ion spectra are received from a tandem mass spectrometer that analyzes a compound. For a selected precursor ion peak in the precursor ion spectrum, mass differences are calculated between other peaks and one or more limitations on the number of elements in the selected precursor ion are generated. For a precursor ion peak, a product ion spectrum is located from the one or more product ion spectra. For a selected product ion peak in the product ion spectrum, mass differences between other peaks are calculated and one or more limitations on the number of elements in the selected product ion are generated. Limitations on the number of elements from the precursor ion and the product ions are combined. One or more elemental compositions are generated from a mass of the selected precursor ion peak and the combined limitations.

    Abstract translation: 从分析化合物的串联质谱仪接收前体离子谱和一个或多个产物离子光谱。 对于前体离子谱中所选择的前体离子峰,在其它峰之间计算质量差异,并且对所选择的前体离子中的元素数量产生一个或多个限制。 对于前体离子峰,产物离子光谱位于一个或多个产物离子光谱上。 对于产物离子谱中的选定产物离子峰,计算其它峰之间的质量差,并且产生对所选产物离子中元素数量的一个或多个限制。 来自前体离子和产物离子的元素数目的限制被组合。 从所选择的前体离子峰的质量和组合的限制产生一种或多种元素组合物。

    Improved Data Quality after Demultiplexing of Overlapped Acquisition Windows
    2.
    发明申请
    Improved Data Quality after Demultiplexing of Overlapped Acquisition Windows 有权
    在重叠获取Windows解复用后提高数据质量

    公开(公告)号:US20160086783A1

    公开(公告)日:2016-03-24

    申请号:US14889139

    申请日:2014-06-03

    CPC classification number: H01J49/04 H01J49/0027 H01J49/0036 H01J49/004

    Abstract: Systems and methods are provided for identifying missing product ions after demultiplexing product ion spectra produced by overlapping precursor ion transmission windows in sequential windowed acquisition tandem mass spectrometry. Overlapping sequential windowed acquisition is performed on a sample. A first precursor mass window and the corresponding first product ion spectrum are selected from a plurality of overlapping stepped precursor mass windows and their corresponding product ion spectra. A product ion spectrum is demultiplexed for each overlapped portion of the first precursor mass window producing two or more demultiplexed first product ion spectra for the first precursor mass window. The two or more demultiplexed first product ion spectra are added together producing a reconstructed summed demultiplexed first product ion spectrum. Missing product ions are identified in the summed demultiplexed first product ion spectrum by comparing the summed demultiplexed first product ion spectrum and the first product ion spectrum.

    Abstract translation: 提供了系统和方法,用于在顺序窗口采集串联质谱法中解复用重叠的前体离子传输窗口产生的产物离子光谱之后识别缺失的产物离子。 对样品进行重叠顺序窗口采集。 第一前体质谱窗和相应的第一产物离子谱选自多个重叠的阶梯前体质谱窗及其相应的产物离子光谱。 对于第一前体质量窗口的每个重叠部分对产物离子谱进行解复用,产生用于第一前体质谱窗的两个或多个解复用的第一产物离子光谱。 将两个或更多个解复用的第一乘积离子光谱相加在一起产生重构的求和的解复用的第一乘积离子谱。 通过比较求和的解复用的第一乘积离子谱和第一乘积离子谱,在求和的第一乘积离子谱中确定缺失的产物离子。

    Use of Windowed Mass Spectrometry Data for Retention Time Determination or Confirmation
    3.
    发明申请
    Use of Windowed Mass Spectrometry Data for Retention Time Determination or Confirmation 有权
    使用窗口质谱数据进行保留时间确定或确认

    公开(公告)号:US20160231295A1

    公开(公告)日:2016-08-11

    申请号:US15098197

    申请日:2016-04-13

    Abstract: A scan of a separating sample is received by a mass spectrometer at each interval of a plurality of intervals. The spectrometer performs at each interval one or more mass spectrometry scans. The scans have one or more sequential mass window widths in order to span an entire mass range at each interval and produce a collection of spectra for the entire mass range for the plurality of intervals. One or more peaks at one or more different intervals in the collection of spectra are identified for a fragment ion. A mass spectrum of the entire mass range is retrieved for each interval of each peak. Values for one or more ion characteristics of a mass-to-charge ratio peak in the mass spectrum corresponding to each peak are compared to one or more known values for the fragment ion. Each peak is scored based on the comparison.

    Abstract translation: 分离样品的扫描由质谱仪以多个间隔的每个间隔接收。 光谱仪在每个间隔进行一次或多次质谱扫描。 扫描具有一个或多个顺序的质量窗口宽度,以跨越每个间隔的整个质量范围,并且产生用于多个间隔的整个质量范围的光谱集合。 为片段离子识别光谱集合中一个或多个不同间隔的一个或多个峰。 对于每个峰的每个间隔,检索整个质量范围的质谱。 将与每个峰相对应的质谱质比的峰的一个或多个离子特性的值与碎片离子的一个或多个已知值进行比较。 基于比较,每个峰值得分。

    Use of windowed mass spectrometry data for retention time determination or confirmation
    4.
    发明授权
    Use of windowed mass spectrometry data for retention time determination or confirmation 有权
    使用窗口质谱数据进行保留时间确定或确认

    公开(公告)号:US09343276B2

    公开(公告)日:2016-05-17

    申请号:US14368874

    申请日:2012-12-15

    Abstract: A scan of a separating sample is received by a mass spectrometer at each interval of a plurality of intervals. The spectrometer performs at each interval one or more mass spectrometry scans. The scans have one or more sequential mass window widths in order to span an entire mass range at each interval and produce a collection of spectra for the entire mass range for the plurality of intervals. One or more peaks at one or more different intervals in the collection of spectra are identified for a fragment ion. A mass spectrum of the entire mass range is retrieved for each interval of each peak. Values for one or more ion characteristics of a mass-to-charge ratio peak in the mass spectrum corresponding to each peak are compared to one or more known values for the fragment ion. Each peak is scored based on the comparison.

    Abstract translation: 分离样品的扫描由质谱仪以多个间隔的每个间隔接收。 光谱仪在每个间隔进行一次或多次质谱扫描。 扫描具有一个或多个顺序的质量窗口宽度,以跨越每个间隔的整个质量范围,并且产生用于多个间隔的整个质量范围的光谱集合。 为片段离子识别光谱集合中一个或多个不同间隔的一个或多个峰。 对于每个峰的每个间隔,检索整个质量范围的质谱。 将与每个峰相对应的质谱质比的峰的一个或多个离子特性的值与碎片离子的一个或多个已知值进行比较。 基于比较,每个峰值得分。

    Data quality after demultiplexing of overlapped acquisition windows in tandem mass spectrometry

    公开(公告)号:US09818590B2

    公开(公告)日:2017-11-14

    申请号:US14889139

    申请日:2014-06-03

    CPC classification number: H01J49/04 H01J49/0027 H01J49/0036 H01J49/004

    Abstract: Systems and methods are provided for identifying missing product ions after demultiplexing product ion spectra produced by overlapping precursor ion transmission windows in sequential windowed acquisition tandem mass spectrometry. Overlapping sequential windowed acquisition is performed on a sample. A first precursor mass window and the corresponding first product ion spectrum are selected from a plurality of overlapping stepped precursor mass windows and their corresponding product ion spectra. A product ion spectrum is demultiplexed for each overlapped portion of the first precursor mass window producing two or more demultiplexed first product ion spectra for the first precursor mass window. The two or more demultiplexed first product ion spectra are added together producing a reconstructed summed demultiplexed first product ion spectrum. Missing product ions are identified in the summed demultiplexed first product ion spectrum by comparing the summed demultiplexed first product ion spectrum and the first product ion spectrum.

    Use of Windowed Mass Spectrometry Data for Retention Time Determination or Confirmation
    7.
    发明申请
    Use of Windowed Mass Spectrometry Data for Retention Time Determination or Confirmation 有权
    使用窗口质谱数据进行保留时间确定或确认

    公开(公告)号:US20140332681A1

    公开(公告)日:2014-11-13

    申请号:US14368874

    申请日:2012-12-15

    Abstract: A scan of a separating sample is received by a mass spectrometer at each interval of a plurality of intervals. The spectrometer performs at each interval one or more mass spectrometry scans. The scans have one or more sequential mass window widths in order to span an entire mass range at each interval and produce a collection of spectra for the entire mass range for the plurality of intervals. One or more peaks at one or more different intervals in the collection of spectra are identified for a fragment ion. A mass spectrum of the entire mass range is retrieved for each interval of each peak. Values for one or more ion characteristics of a mass-to-charge ratio peak in the mass spectrum corresponding to each peak are compared to one or more known values for the fragment ion. Each peak is scored based on the comparison.

    Abstract translation: 分离样品的扫描由质谱仪以多个间隔的每个间隔接收。 光谱仪在每个间隔进行一次或多次质谱扫描。 扫描具有一个或多个顺序的质量窗口宽度,以跨越每个间隔的整个质量范围,并且产生用于多个间隔的整个质量范围的光谱集合。 为片段离子识别光谱集合中一个或多个不同间隔的一个或多个峰。 对于每个峰的每个间隔,检索整个质量范围的质谱。 将与每个峰相对应的质谱质比的峰的一个或多个离子特性的值与碎片离子的一个或多个已知值进行比较。 基于比较,每个峰值得分。

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