公开(公告)号：US08927925B2

公开(公告)日：2015-01-06

申请号：US12475548

申请日：2009-05-31

申请人： Donald Kuehl ,  Yongdong Wang ,  Ming Gu

发明人： Donald Kuehl ,  Yongdong Wang ,  Ming Gu

IPC分类号： H01J49/00

CPC分类号： H01J49/0036 ,  H01J49/0009

摘要： A method for identifying ions that generated mass spectral data, comprises acquiring raw mass spectral data in profile mode containing at least one ion of interest; performing at least one of mass spectral calibration involving peak shape and a determination of actual peak shape function associated with the acquired raw mass spectral data; considering at least one possible elemental composition of the ion; calculating theoretical mass spectral data for said elemental composition using the actual peak shape function; performing a normalization between corresponding parts of the theoretical mass spectral data and that of the raw or calibrated mass spectral data; and displaying mass spectral congruence between at least two mass spectra where one spectrum is the normalized version of the other corresponding to said possible elemental composition. The unique display and method assist in readily identifying ions. A data storage medium having computer code thereon for causing a computer to performing the method; also in combination with a mass spectrometer.

摘要翻译： 一种用于识别产生质谱数据的离子的方法，包括获取包含至少一个感兴趣的离子的谱图模式中的原始质谱数据; 执行涉及峰形的质谱校准和与获取的原始质谱数据相关联的实际峰形状函数的确定中的至少一个; 考虑离子的至少一种可能的元素组成; 使用实际峰形函数计算所述元素组成的理论质谱数据; 在理论质谱数据的相应部分与原始或校准的质谱数据的相应部分之间执行归一化; 并且在至少两个质谱之间显示质谱一致性，其中一个光谱是对应于所述可能的元素组成的另一光谱的归一化版本。 独特的显示和方法有助于容易地识别离子。 一种数据存储介质，其上具有用于使计算机执行该方法的计算机代码; 也与质谱仪结合使用。

公开(公告)号：US07781729B2

公开(公告)日：2010-08-24

申请号：US11754305

申请日：2007-05-27

申请人： Yongdong Wang ,  Ming Gu

发明人： Yongdong Wang ,  Ming Gu

IPC分类号： B01D59/44 ,  H01J49/00

CPC分类号： H01J49/0036 ,  G06F19/703

摘要： A method for analyzing data from a mass spectrometer comprising obtaining calibrated continuum spectral data by processing raw spectral data; obtaining library spectral data which has been processed to form calibrated library data; and performing a least squares fit, preferably using matrix operations (equation 1), between the calibrated continuum spectral data and the calibrated library data to determine concentrations of components in a sample which generated the raw spectral data. A mass spectrometer system (FIG. 1) that operates in accordance with the method, a data library of transformed mass spectra, and a method for producing the data library.

摘要翻译： 一种用于分析来自质谱仪的数据的方法，包括通过处理原始光谱数据获得校准的连续谱光谱数据; 获得已经处理以形成校准库数据的库光谱数据; 并且在校准的连续谱数据和校准的库数据之间优选使用矩阵运算（等式1）进行最小二乘拟合，以确定产生原始光谱数据的样本中的分量的浓度。 根据该方法操作的质谱仪系统（图1），变换质谱的数据库以及用于产生数据库的方法。

公开(公告)号：US20080001079A1

公开(公告)日：2008-01-03

申请号：US11754305

申请日：2007-05-27

申请人： Yongdong Wang ,  Ming Gu

发明人： Yongdong Wang ,  Ming Gu

IPC分类号： G06F19/00 ,  H01J49/26

CPC分类号： H01J49/0036 ,  G06F19/703

摘要： A method for analyzing data from a mass spectrometer comprising obtaining calibrated continuum spectral data by processing raw spectral data; obtaining library spectral data which has been processed to form calibrated library data; and performing a least squares fit, preferably using matrix operations (equation 1), between the calibrated continuum spectral data and the calibrated library data to determine concentrations of components in a sample which generated the raw spectral data. A mass spectrometer system (FIG. 1) that operates in accordance with the method, a data library of transformed mass spectra, and a method for producing the data library.

摘要翻译： 一种用于分析来自质谱仪的数据的方法，包括通过处理原始光谱数据获得校准的连续谱光谱数据; 获得已经处理以形成校准库数据的库光谱数据; 并且在校准的连续谱数据和校准的库数据之间优选使用矩阵运算（等式1）进行最小二乘拟合，以确定产生原始光谱数据的样本中的分量的浓度。 根据该方法操作的质谱仪系统（图1 ），变换质谱的数据库以及用于产生数据库的方法。

公开(公告)号：US10755905B2

公开(公告)日：2020-08-25

申请号：US11718235

申请日：2005-10-28

申请人： Yongdong Wang ,  Ming Gu

发明人： Yongdong Wang ,  Ming Gu

IPC分类号： G01N30/72 ,  H01J49/00 ,  G06K9/00 ,  G01N33/68 ,  B01D59/44

摘要： A method for analyzing data from a mass spectrometer comprising acquiring raw profile mode data containing one or more ions and their isotopes in a mass spectral range; calculating theoretical isotope distributions for all ions of interest including native or labeled ions based on their molecular composition; convoluting the theoretical isotope distributions with target peak shape function specified during instrument calibration, actual peak shape functions, or approximated peak shape functions, to obtain theoretical isotope profiles for all ions; constructing a peak component matrix of relevant theoretical isotope profiles included as peak components; performing a weighted multiple linear regression between the profile mode data and the peak component matrix; and reporting regression coefficients as relative concentrations for each of the ions, or ranking these ions based on fitting statistics as search results. A mass spectrometer system (FIG. 1) operating in accordance with the method. Medium having computer code for operating the spectrometer.

公开(公告)号：US20090302213A1

公开(公告)日：2009-12-10

申请号：US12475548

申请日：2009-05-31

申请人： Donald Kuehl ,  Yongdong Wang ,  Ming Gu

发明人： Donald Kuehl ,  Yongdong Wang ,  Ming Gu

IPC分类号： B01D59/44 ,  H01J49/00

CPC分类号： H01J49/0036 ,  H01J49/0009

摘要： A method for identifying ions that generated mass spectral data, comprises acquiring raw mass spectral data in profile mode containing at least one ion of interest; performing at least one of mass spectral calibration involving peak shape and a determination of actual peak shape function associated with the acquired raw mass spectral data; considering at least one possible elemental composition of the ion; calculating theoretical mass spectral data for said elemental composition using the actual peak shape function; performing a normalization between corresponding parts of the theoretical mass spectral data and that of the raw or calibrated mass spectral data; and displaying mass spectral congruence between at least two mass spectra where one spectrum is the normalized version of the other corresponding to said possible elemental composition. The unique display and method assist in readily identifying ions. A data storage medium having computer code thereon for causing a computer to performing the method; also in combination with a mass spectrometer.

摘要翻译： 一种用于识别产生质谱数据的离子的方法，包括获取包含至少一个感兴趣的离子的谱图模式中的原始质谱数据; 执行涉及峰形的质谱校准和与获取的原始质谱数据相关联的实际峰形状函数的确定中的至少一个; 考虑离子的至少一种可能的元素组成; 使用实际峰形函数计算所述元素组成的理论质谱数据; 在理论质谱数据的相应部分与原始或校准的质谱数据的相应部分之间执行归一化; 并且在至少两个质谱之间显示质谱一致性，其中一个光谱是对应于所述可能的元素组成的另一光谱的归一化版本。 独特的显示和方法有助于容易地识别离子。 一种数据存储介质，其上具有用于使计算机执行该方法的计算机代码; 也与质谱仪结合使用。

公开(公告)号：US07493225B2

公开(公告)日：2009-02-17

申请号：US10576564

申请日：2004-10-20

申请人： Yongdong Wang ,  Ming Gu

发明人： Yongdong Wang ,  Ming Gu

IPC分类号： G01R35/00

CPC分类号： G06K9/00496 ,  H01J49/0009 ,  H01J49/0027

摘要： A method for obtaining at least one calibration filter for a Mass Spectrometry (MS) instrument system. Measured isotope peak cluster data in a mass spectral range is obtained for a given calibration standard. Relative isotope abundances and actual mass locations of isotopes corresponding thereto are calculated for the given calibration standard. Mass spectral target peak shape functions centered within respective mass spectral ranges are specified. Convolution operations are performed between the calculated relative isotope abundances and the mass spectral target peak shape functions to form calculated isotope peak cluster data. A deconvolution operation is performed between the measured isotope peak cluster data and the calculated isotope peak cluster data after the convolution operations to obtain the at least one calibration filter. Provisions are made for normalizing peak widths, combining internal and external calibration, and using selected measured peaks as standards. Aspects of the methods are applied to other analytical instruments.

摘要翻译： 一种用于获得用于质谱（MS）仪器系统的至少一个校准滤波器的方法。 对于给定的校准标准，获得质谱范围内的测量同位素峰聚类数据。 对于给定的校准标准，计算与之对应的同位素的相对同位素丰度和实际质量位置。 规定了在各个质谱范围内的质谱目标峰形函数。 在所计算的相对同位素丰度和质谱目标峰形状函数之间进行卷积运算，以形成计算的同位素峰集群数据。 在卷积运算之后，在所测量的同位素峰集群数据与计算出的同位素峰集群数据之间进行解卷积运算，以获得至少一个校准滤波器。 规定峰值宽度归一化，组合内部和外部校准，并使用选定的测量峰值作为标准。 方法的各个方面适用于其他分析仪器。

公开(公告)号：US08010306B2

公开(公告)日：2011-08-30

申请号：US12371759

申请日：2009-02-16

申请人： Yongdong Wang ,  Ming Gu

发明人： Yongdong Wang ,  Ming Gu

IPC分类号： G01R35/00

CPC分类号： G06K9/00496 ,  H01J49/0009 ,  H01J49/0027

摘要： A method for obtaining at least one calibration filter for a Mass Spectrometry (MS) instrument system. Measured isotope peak cluster data in a mass spectral range is obtained for a given calibration standard. Relative isotope abundances and actual mass locations of isotopes corresponding thereto are calculated for the given calibration standard. Mass spectral target peak shape functions centered within respective mass spectral ranges are specified. Convolution operations are performed between the calculated relative isotope abundances and the mass spectral target peak shape functions to form calculated isotope peak cluster data. A deconvolution operation is performed between the measured isotope peak cluster data and the calculated isotope peak cluster data after the convolution operations to obtain the at least one calibration filter. Provisions are made for normalizing peak widths, combining internal and external calibration, and using selected measured peaks as standards. Aspects of the methods are applied to other analytical instruments.

摘要翻译： 一种用于获得用于质谱（MS）仪器系统的至少一个校准滤波器的方法。 对于给定的校准标准，获得质谱范围内的测量同位素峰聚类数据。 对于给定的校准标准，计算与之对应的同位素的相对同位素丰度和实际质量位置。 规定了在各个质谱范围内的质谱目标峰形函数。 在所计算的相对同位素丰度和质谱目标峰形状函数之间进行卷积运算，以形成计算的同位素峰集群数据。 在卷积运算之后，在所测量的同位素峰集群数据与计算出的同位素峰集群数据之间进行解卷积运算，以获得至少一个校准滤波器。 规定峰值宽度归一化，组合内部和外部校准，并使用选定的测量峰值作为标准。 方法的各个方面适用于其他分析仪器。

公开(公告)号：US07904253B2

公开(公告)日：2011-03-08

申请号：US11830772

申请日：2007-07-30

申请人： Yongdong Wang ,  Ming Gu

发明人： Yongdong Wang ,  Ming Gu

IPC分类号： G06F19/00

CPC分类号： H01J49/0036 ,  G01N30/72

摘要： A method for determining elemental composition of ions from mass spectral data, comprising obtaining at least one mass measurement from mass spectral data; obtaining a search list of candidate elemental compositions whose exact masses fall within a given mass tolerance range from the accurate mass; reporting a probability measure based on a mass error; calculating an isotope pattern for each candidate elemental composition from the search list; constructing a peak component matrix including at least one of the isotope pattern and mass spectral data; performing a regression against at least one of isotope pattern, mass spectral data, and the peak component matrix; reporting a second probability measure for at least one candidate elemental composition based on the isotope pattern regression; and combining the two the probability measures into an overall probability measure. A method for determining elemental isotope ratios from mass spectral data.

摘要翻译： 一种用于从质谱数据确定离子的元素组成的方法，包括从质谱数据获得至少一个质量测量; 获得精确质量落在从准确质量的给定质量公差范围内的候选元素组成的搜索列表; 基于质量误差报告概率测量; 从搜索列表中计算每个候选元素组合物的同位素模式; 构建包括所述同位素图案和质谱数据中的至少一个的峰值分量矩阵; 对于同位素模式，质谱数据和峰分量矩阵中的至少一个进行回归; 基于同位素模式回归报告至少一个候选元素组合的第二概率测量; 并将两个概率度量合并为总体概率测度。 一种从质谱数据中确定元素同位素比率的方法。

公开(公告)号：US20090152455A1

公开(公告)日：2009-06-18

申请号：US12371759

申请日：2009-02-16

申请人： Yongdong Wang ,  Ming Gu

发明人： Yongdong Wang ,  Ming Gu

IPC分类号： G01D18/00 ,  H01J49/00

CPC分类号： G06K9/00496 ,  H01J49/0009 ,  H01J49/0027

摘要： A method for obtaining at least one calibration filter for a Mass Spectrometry (MS) instrument system. Measured isotope peak cluster data in a mass spectral range is obtained for a given calibration standard. Relative isotope abundances and actual mass locations of isotopes corresponding thereto are calculated for the given calibration standard. Mass spectral target peak shape functions centered within respective mass spectral ranges are specified. Convolution operations are performed between the calculated relative isotope abundances and the mass spectral target peak shape functions to form calculated isotope peak cluster data. A deconvolution operation is performed between the measured isotope peak cluster data and the calculated isotope peak cluster data after the convolution operations to obtain the at least one calibration filter. Provisions are made for normalizing peak widths, combining internal and external calibration, and using selected measured peaks as standards. Aspects of the methods are applied to other analytical instruments.

摘要翻译： 一种用于获得用于质谱（MS）仪器系统的至少一个校准滤波器的方法。 对于给定的校准标准，获得质谱范围内的测量同位素峰聚类数据。 对于给定的校准标准，计算与之对应的同位素的相对同位素丰度和实际质量位置。 规定了在各个质谱范围内的质谱目标峰形函数。 在所计算的相对同位素丰度和质谱目标峰形状函数之间进行卷积运算，以形成计算的同位素峰集群数据。 在卷积运算之后，在所测量的同位素峰集群数据与计算出的同位素峰集群数据之间进行解卷积运算，以获得至少一个校准滤波器。 规定峰值宽度归一化，组合内部和外部校准，并使用选定的测量峰值作为标准。 方法的各个方面适用于其他分析仪器。

公开(公告)号：US20090076737A1

公开(公告)日：2009-03-19

申请号：US11718235

申请日：2005-10-28

申请人： Yongdong Wang ,  Ming Gu

发明人： Yongdong Wang ,  Ming Gu

IPC分类号： G01N31/00

摘要： A method for analyzing data from a mass spectrometer comprising acquiring raw profile mode data containing one or more ions and their isotopes in a mass spectral range; calculating theoretical isotope distributions for all ions of interest including native or labeled ions based on their molecular composition; convoluting the theoretical isotope distributions with target peak shape function specified during instrument calibration, actual peak shape functions, or approximated peak shape functions, to obtain theoretical isotope profiles for all ions; constructing a peak component matrix of relevant theoretical isotope profiles included as peak components; performing a weighted multiple linear regression between the profile mode data and the peak component matrix; and reporting regression coefficients as relative concentrations for each of the ions, or ranking these ions based on fitting statistics as search results. A mass spectrometer system (FIG. 1) operating in accordance with the method. Medium having computer code for operating the spectrometer.

摘要翻译： 一种用于从质谱仪分析数据的方法，包括：获取在质谱范围内包含一个或多个离子及其同位素的原始轮廓模式数据; 基于其分子组成，计算所有目标离子的理论同位素分布，包括天然或标记离子; 将理论同位素分布与仪器校准中指定的目标峰形函数，实际峰形函数或近似峰形函数进行卷积，以获得所有离子的理论同位素分布; 构建作为峰值分量的相关理论同位素谱的峰分量矩阵; 在轮廓模式数据和峰分量矩阵之间执行加权多元线性回归; 并将回归系数作为每个离子的相对浓度报告，或者根据拟合统计作为搜索结果对这些离子进行排序。 按照该方法操作的质谱仪系统（图1）。 具有用于操作光谱仪的计算机代码的介质。