公开(公告)号：US07904253B2

公开(公告)日：2011-03-08

申请号：US11830772

申请日：2007-07-30

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

IPC: G06F19/00

CPC classification number: H01J49/0036 ,  G01N30/72

Abstract: 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.

Abstract translation: 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

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

IPC: G01D18/00 ,  H01J49/00

CPC classification number: G06K9/00496 ,  H01J49/0009 ,  H01J49/0027

Abstract: 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.

Abstract translation: 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

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

IPC: G01N31/00

Abstract: 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.

Abstract translation: 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。

公开(公告)号：US07451052B2

公开(公告)日：2008-11-11

申请号：US11444158

申请日：2006-05-30

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

IPC: H01J49/00

CPC classification number: H01J49/02 ,  H01J49/0036 ,  H01J49/004

Abstract: A method of performing mass spectral analysis involving at least one of the isotope satellites of at least one ion, comprising acquiring a measured mass spectral response including at least one of the isotope satellites; constructing a peak component matrix with mass spectral response functions; performing a regression analysis between the acquired mass spectral response and the peak component matrix; and reporting one of statistical measure and regression coefficients from the regression analysis for at least one of mass spectral peak purity assessment, ion charge determination, mass spectral deconvolution, and mass shift compensation. A method for the identification of an ion in a sample through acquired MS scans, comprising obtaining an isotope pattern of an ion; constructing a projection matrix based on the isotope pattern or MS scan; projecting the isotope pattern or MS scan onto the projection matrix to calculate at least one of projection residual and projected data; and performing a statistical test on at least one of the projection residual and projected data to determine if the ion exists in the sample or if there is interference. A method which takes advantage of mass defect or isotope pattern analysis, and software and hardware for implementing all aspects of the invention.

Abstract translation: 涉及至少一种离子的同位素卫星的质谱分析的方法，包括获取包括所述同位素卫星中的至少一种的测量的质谱响应; 构建具有质谱响应函数的峰分量矩阵; 在获取的质谱响应和峰分量矩阵之间进行回归分析; 并从回归分析中报告质谱峰纯度评估，离子电荷测定，质谱去卷积和质谱移位补偿中的至少一个的统计量度和回归系数之一。 一种通过获取的MS扫描来鉴定样品中的离子的方法，包括获得离子的同位素图案; 基于同位素模式或MS扫描构建投影矩阵; 将同位素图案或MS扫描投影到投影矩阵上以计算投影残差和投影数据中的至少一个; 以及对投影剩余和投影数据中的至少一个执行统计测试，以确定离子是否存在于样本中，或者是否存在干扰。 利用质量缺陷或同位素模式分析的方法以及用于实现本发明的所有方面的软件和硬件。

公开(公告)号：US20070023633A1

公开(公告)日：2007-02-01

申请号：US11444158

申请日：2006-05-30

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

IPC: B01D59/44

CPC classification number: H01J49/02 ,  H01J49/0036 ,  H01J49/004

Abstract: A method of performing mass spectral analysis involving at least one of the isotope satellites of at least one ion, comprising acquiring a measured mass spectral response including at least one of the isotope satellites; constructing a peak component matrix with mass spectral response functions; performing a regression analysis between the acquired mass spectral response and the peak component matrix; and reporting one of statistical measure and regression coefficients from the regression analysis for at least one of mass spectral peak purity assessment, ion charge determination, mass spectral deconvolution, and mass shift compensation. A method for the identification of an ion in a sample through acquired MS scans, comprising obtaining an isotope pattern of an ion; constructing a projection matrix based on the isotope pattern or MS scan; projecting the isotope pattern or MS scan onto the projection matrix to calculate at least one of projection residual and projected data; and performing a statistical test on at least one of the projection residual and projected data to determine if the ion exists in the sample or if there is interference. A method which takes advantage of mass defect or isotope pattern analysis, and software and hardware for implementing all aspects of the invention.

Abstract translation: 涉及至少一种离子的同位素卫星的质谱分析的方法，包括获取包括所述同位素卫星中的至少一种的测量的质谱响应; 构建具有质谱响应函数的峰分量矩阵; 在获取的质谱响应和峰分量矩阵之间进行回归分析; 并从回归分析中报告质谱峰纯度评估，离子电荷测定，质谱去卷积和质谱移位补偿中的至少一个的统计量度和回归系数之一。 一种通过获取的MS扫描来鉴定样品中的离子的方法，包括获得离子的同位素图案; 基于同位素模式或MS扫描构建投影矩阵; 将同位素图案或MS扫描投影到投影矩阵上以计算投影残差和投影数据中的至少一个; 以及对投影剩余和投影数据中的至少一个执行统计测试，以确定离子是否存在于样本中，或者是否存在干扰。 利用质量缺陷或同位素模式分析的方法以及用于实现本发明的所有方面的软件和硬件。

公开(公告)号：US20060255258A1

公开(公告)日：2006-11-16

申请号：US11402238

申请日：2006-04-10

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

IPC: B01D59/44

CPC classification number: G01N30/8624 ,  G01N30/72 ,  G01N30/8637 ,  G01N30/8665 ,  G01N2030/042 ,  G06K9/00496

Abstract: Apparatus, methods, and computer readable media having computer code for calibrating chromatograms to achieve chromatographic peak shape correction, noise filtering, peak detection, retention time determination, baseline correction, and peak area integration. A method for processing a chromatogram, comprises obtaining at least one actual chromatographic peak shape function from one of an internal standard, an external standard, or an analyte represented in the chromatogram; performing chromatographic peak detection using known peak shape functions with regression analysis; reporting regression coefficients from the regression analysis as one of peak area and peak location; and constructing a calibration curve to relate peak area to known concentrations in the chromatogram. A method for constructing an extracted ion chromatogram, comprises calibrating a low resolution mass spectrometer for both mass and peak shape in profile mode; performing mass spectral peak analysis and reporting both mass locations and integrated peak areas; specifying a mass defect window of interest; summing up all detected peaks with mass defects falling within the specified mass defect window to derive summed intensities; and plotting the summed intensities against time to generate a mass defect filtered chromatogram.

Abstract translation: 具有用于校准色谱图以实现色谱峰形状校正，噪声滤波，峰值检测，保留时间确定，基线校正和峰面积整合的计算机代码的装置，方法和计算机可读介质。 一种处理色谱图的方法，包括从色谱图中表示的内标，外标或分析物之一获得至少一个实际色谱峰形函数; 使用已知的峰形函数进行回归分析进行色谱峰检测; 将回归分析的回归系数归结为峰面积和峰值位置之一; 并构建校准曲线以将色谱图中的峰面积与已知浓度相关联。 一种构建提取的离子色谱图的方法，包括在轮廓模式下校准质谱和峰形的低分辨率质谱仪; 进行质谱峰分析并报告质量位置和综合峰面积; 指定感兴趣的质量缺陷窗口; 总结所有检测到的峰值，其中质量缺陷落入指定的质量缺陷窗口以得到相加强度; 并绘制总和强度与时间的关系，以生成质量缺陷过滤色谱图。

公开(公告)号：US20050162657A1

公开(公告)日：2005-07-28

申请号：US11074604

申请日：2005-03-07

Applicant: Dar Bahatt ,  Jerry Cahill ,  Koichi Nishikida ,  Enrico Picozza ,  Paul Saviano ,  David Tracy ,  Yongdong Wang

Inventor： Dar Bahatt ,  Jerry Cahill ,  Koichi Nishikida ,  Enrico Picozza ,  Paul Saviano ,  David Tracy ,  Yongdong Wang

IPC: G01N21/27 ,  G01N21/55

CPC classification number: G01N21/7703 ,  G01N21/553

Abstract: An optical resonance analysis system comprising a sensor means (60) and an illumination means (400) for generating non-monochromatic illumination. The illumination means (400) further comprises a means for generating illumination at a plurality of angles, a lens system for projecting said illumination at said plurality of angles (390) and a dispersive device (380) for dispersing said illumination at each of said plurality of angles so that there is a correlation between said plurality of angles and the wavelengths of said illumination such that a resonance condition is generated on said sensor mean (60) for all wavelengths generated by said non-monochromatic source simultaneously. The analysis system also comprises a detection means (90) for detecting the reflected or transmitted illumination. Another embodiment comprises an anamorphic imaging means (120).

Abstract translation: 一种光学共振分析系统，包括传感器装置（60）和用于产生非单色照明的照明装置（400）。 照明装置（400）还包括用于以多个角度产生照明的装置，用于以所述多个角度（390）投射所述照明的透镜系统和用于将所述照明分散在所述多个角度的分散装置（380） 的角度，使得在所述多个角度和所述照明的波长之间存在相关性，使得对于由所述非单色源同时产生的所有波长的所述传感器平均值（60）产生共振条件。 分析系统还包括用于检测反射或透射照明的检测装置（90）。 另一实施例包括变形成像装置（120）。

公开(公告)号：US06442606B1

公开(公告)日：2002-08-27

申请号：US09374315

申请日：1999-08-12

Applicant: Ram Subbaroyan ,  Yongdong Wang ,  Paul Andre Gauthier ,  Douglas Michael Cook ,  Douglass Russell Judd

Inventor： Ram Subbaroyan ,  Yongdong Wang ,  Paul Andre Gauthier ,  Douglas Michael Cook ,  Douglass Russell Judd

IPC: G06F1300

CPC classification number: G06F17/218 ,  G06F17/2247 ,  G06F17/30864

Abstract: A method and apparatus are provided for indexing electronic documents that include one or more visible text portions and one or more non-visible text portions. The method includes the step of identifying an electronic document. Once the electronic document is identified, a set of words is selected from a particular tag type that is associated with one or more non-visible text portions of the electronic document. Each word in the selected set of words is compared with words in the one or more visible text portions of the electronic document. An index word set is then determined for the electronic document based on matches between words in the selected set of words and words in the one or more visible text portions of the electronic document.

Abstract translation: 提供了一种用于对包括一个或多个可见文本部分和一个或多个不可见文本部分的电子文档进行索引的方法和装置。 该方法包括识别电子文档的步骤。 一旦识别了电子文档，就从与电子文档的一个或多个不可见的文本部分相关联的特定标签类型中选择一组单词。 将所选择的一组单词中的每个单词与电子文档的一个或多个可见文本部分中的单词进行比较。 然后基于电子文档的一个或多个可见文本部分中的所选择的单词和单词中的单词之间的匹配来确定电子文档的索引词组。

公开(公告)号：US6138082A

公开(公告)日：2000-10-24

申请号：US993483

申请日：1997-12-18

Applicant: Yongdong Wang ,  Alan M. Ganz ,  David H. Tracy ,  David A. Huppler ,  John P. Coates

Inventor： Yongdong Wang ,  Alan M. Ganz ,  David H. Tracy ,  David A. Huppler ,  John P. Coates

IPC: G01J3/02 ,  G01J3/28 ,  G01J3/45 ,  G01N21/27 ,  G01N21/35 ,  G01N30/62 ,  G01N30/74 ,  G01N30/86 ,  G01R35/00

CPC classification number: G01J3/28 ,  G01N21/274 ,  G01N30/62 ,  G01N2030/626 ,  G01N2030/743

Abstract: For conversion of spectral information of an FTIR spectrometric instrument for comparison with that of a dispersion instrument, a first standard function is selected for spectral line shape for the first instrument, and a second standard function for line shape is selected for the second instrument. A conversion factor is computed for converting the first standard function to the second standard function. In ordinary operations, first spectral information is obtained with the first instrument for a first sample, and second spectral information is obtained with the second instrument for a second sample. The conversion factor is applied to the first spectral information to effect converted information, and the converted information is compared with the second spectral information. Such conversion also is applied between chromatographic instruments.

Abstract translation: 为了将FTIR光谱仪的光谱信息转换成与分散仪器相比较的光谱信息，为第一仪器的谱线形状选择第一标准函数，为第二仪器选择线形的第二标准函数。 计算用于将第一标准函数转换为第二标准函数的转换因子。 在普通操作中，用第一样品的第一仪器获得第一光谱信息，并且用第二样品的第二仪器获得第二光谱信息。 将转换因子应用于第一光谱信息以实现转换的信息，并将转换的信息与第二光谱信息进行比较。 这种转化也适用于色谱仪器。

公开(公告)号：US10755905B2

公开(公告)日：2020-08-25

申请号：US11718235

申请日：2005-10-28

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

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

Abstract: 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.