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：US20080302957A1

公开(公告)日：2008-12-11

申请号：US12131888

申请日：2008-06-02

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

IPC: B01D59/44

CPC classification number: H01J49/0009 ,  B01D59/44 ,  H01J49/0036

Abstract: A method for identify isotope patterns in mass spectral data, comprising obtaining a desired mass spectral peak shape function; obtaining mass spectral data composed of actual isotope patterns to be analyzed; calculating theoretical isotope pattern from known elemental composition of at least one basic ion whose isotope pattern is representative of the ions to be analyzed, by using mass spectral peak shape function; comparing quantitatively corresponding parts of the theoretical isotope pattern to that of the mass spectral data; calculating a numerical metric to measure similarity between the theoretical isotope pattern and actually measured isotope pattern; and utilizing the numerical metric as an indication for possible presence of ions whose isotope patterns resemble that of the basic ion. A computer for and a computer readable medium having computer readable code thereon for performing the methods. A mass spectrometer having an associated computer for performing the methods.

Abstract translation: 一种用于识别质谱数据中的同位素模式的方法，包括获得期望的质谱峰形状函数; 获取由待分析的实际同位素模式组成的质谱数据; 通过使用质谱峰形函数，计算同位素模式代表待分析离子的至少一种碱性离子的已知元素组成的理论同位素模式; 将理论同位素模式的相应部分定量对比于质谱数据; 计算数值度量以测量理论同位素模式与实际测量的同位素模式之间的相似度; 并利用数字度量作为其同位素图案类似于碱性离子的离子的可能存在的指示。 一种计算机及其计算机可读介质，其上具有用于执行所述方法的计算机可读代码。 一种具有用于执行该方法的相关计算机的质谱仪。

公开(公告)号：US07348553B2

公开(公告)日：2008-03-25

申请号：US11261440

申请日：2005-10-28

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

IPC: H01J49/26 ,  B01D59/44 ,  B01D15/08

CPC classification number: H01J49/0036 ,  B01D59/44 ,  H01J49/0009

Abstract: A method for calibrating and analyzing data from a mass spectrometer, comprising the steps of acquiring raw profile mode data containing mass spectral responses of ions with or without isotopes; calculating theoretical isotope distributions for each of at least one calibration ion based on elemental composition; convoluting the theoretical isotope distributions with an initial peak shape function to obtain theoretical isotope profiles for each ion; constructing a peak component matrix including the theoretical isotope profiles for calibration ions as peak components; performing a regression analysis between the raw profile mode mass spectral data and the peak component matrix; and reporting the regression coefficients as the relative concentrations for each of the components. A mass spectrometry system operated in accordance with the method and a computer readable medium having program code thereon for performing the method.

Abstract translation: 一种用于校准和分析来自质谱仪的数据的方法，包括以下步骤：获取包含具有或不具有同位素的离子的质谱响应的原始轮廓模式数据; 基于元素组成计算每个至少一个校准离子的理论同位素分布; 将理论同位素分布与初始峰形函数进行卷积，以获得每个离子的理论同位素分布; 构建包括校准离子的理论同位素分布的峰分量矩阵作为峰分量; 在原始轮廓模式质谱数据和峰分量矩阵之间执行回归分析; 并将回归系数报告为每个组分的相对浓度。 根据该方法操作的质谱系统和其上具有用于执行该方法的程序代码的计算机可读介质。

公开(公告)号：US20080052011A1

公开(公告)日：2008-02-28

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, comprising obtaining measured mass spectral response; specifying the elemental composition of a given ion; specifying the initial isotope ratios for a given element in the ion; calculating the isotope pattern for the ion; constructing a peak component matrix including at least one of the isotope pattern and measured mass spectral response; performing a regression between measured mass spectral response and the peak component matrix; and reporting a regression residual and repeating the isotope pattern calculation, peak component construction, and regression process with updated isotope ratios to minimize this residual.

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。 一种用于从质谱数据确定元素同位素比率的方法，包括获得测量的质谱响应; 指定给定离子的元素组成; 指定离子中给定元素的初始同位素比; 计算离子的同位素模式; 构建包括所述同位素图案和测量的质谱响应中的至少一个的峰值分量矩阵; 在测量的质谱响应和峰分量矩阵之间进行回归; 并报告回归残差并重复同位素模式计算，峰值分量构造和具有更新同位素比率的回归过程以最小化该残差。

公开(公告)号：US20070136017A1

公开(公告)日：2007-06-14

申请号：US10576564

申请日：2004-10-20

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

IPC: G06F19/00

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：US20060169883A1

公开(公告)日：2006-08-03

申请号：US11261440

申请日：2005-10-28

Applicant: Yongdong Wang ,  Ming Gu

Inventor： Yongdong Wang ,  Ming Gu

IPC: B01D59/44

CPC classification number: H01J49/0036 ,  B01D59/44 ,  H01J49/0009

Abstract: A method for calibrating and analyzing data from a mass spectrometer, comprising the steps of acquiring raw profile mode data containing mass spectral responses of ions with or without isotopes; calculating theoretical isotope distributions for each of at least one calibration ion based on elemental composition; convoluting the theoretical isotope distributions with an initial peak shape function to obtain theoretical isotope profiles for each ion; constructing a peak component matrix including the theoretical isotope profiles for calibration ions as peak components; performing a regression analysis between the raw profile mode mass spectral data and the peak component matrix; and reporting the regression coefficients as the relative concentrations for each of the components. A mass spectrometry system operated in accordance with the method and a computer readable medium having program code thereon for performing the method.

Abstract translation: 一种用于校准和分析来自质谱仪的数据的方法，包括以下步骤：获取包含具有或不具有同位素的离子的质谱响应的原始轮廓模式数据; 基于元素组成计算每个至少一个校准离子的理论同位素分布; 将理论同位素分布与初始峰形函数进行卷积，以获得每个离子的理论同位素分布; 构建包括校准离子的理论同位素分布的峰分量矩阵作为峰分量; 在原始轮廓模式质谱数据和峰分量矩阵之间执行回归分析; 并将回归系数报告为每个组分的相对浓度。 根据该方法操作的质谱系统和其上具有用于执行该方法的程序代码的计算机可读介质。

公开(公告)号：US20120309103A1

公开(公告)日：2012-12-06

申请号：US13584628

申请日：2012-08-13

Applicant: Michael Gambini ,  John C. Voyta ,  John Atwood ,  Susan A. Atwood-Stone ,  Bruce E. DeSimas, II ,  Edward Lakatos ,  Jeff Levi ,  Israel Metal ,  George Sabak ,  Yongdong Wang

Inventor： Michael Gambini ,  John C. Voyta ,  John Atwood ,  Susan A. Atwood-Stone ,  Bruce E. DeSimas, II ,  Edward Lakatos ,  Jeff Levi ,  Israel Metal ,  George Sabak ,  Yongdong Wang

IPC: G01N21/76

CPC classification number: G01N21/763 ,  G01N21/15 ,  G01N21/274 ,  G01N21/276 ,  G01N21/31 ,  G01N21/6452 ,  G01N21/6456 ,  G01N21/6486 ,  G01N21/76 ,  G01N33/581 ,  G01N2021/6471 ,  G01N2333/90241 ,  Y10T436/115831

Abstract: A luminescence detecting apparatus and method for analyzing luminescent samples is disclosed. Luminescent samples are placed in a plurality of sample wells in a tray, and the tray is placed in a visible-light impervious chamber containing a charge coupled device camera. The samples may be injected in the wells, and the samples may be injected with buffers and reagents, by an injector. In the chamber, light from the luminescent samples pass through a collimator, a Fresnel field lens, a filter, and a camera lens, whereupon a focused image is created by the optics on the charge-coupled device (CCD) camera. The use of a Fresnel field lens, in combination with a collimator and filter, reduces crosstalk between samples below the level attainable by the prior art. Preferred embodiments of the luminescence detecting apparatus and method disclosed include central processing control of all operations, multiple wavelength filter wheel, and robot handling of samples and reagents. Preferred embodiments of processing software integrated with the invention include elements for mechanical alignment, outlier shaving, edge detection and masking, manipulation of multiple integration times to expand the dynamic range, crosstalk correction, dark subtraction interpolation and drift correction, multi-component analysis applications specifically tailored for luminescence, and uniformity correction.

Abstract translation: 公开了一种用于分析发光样品的发光检测装置和方法。 将发光样品放置在托盘中的多个样品孔中，并且将托盘放置在包含电荷耦合器件照相机的可见光不透水室中。 样品可以注入孔中，样品可以通过注射器注入缓冲液和试剂。 在室中，来自发光样品的光通过准直仪，菲涅尔场透镜，滤光器和照相机镜头，由此电荷耦合器件（CCD）照相机上的光学器件产生聚焦图像。 使用菲涅耳场透镜与准直器和滤光器结合使得样品之间的串扰降低到现有技术可获得的水平以下。 发光检测装置和方法的优选实施例包括所有操作，多波长滤光轮和样品和试剂的机器人处理的中央处理控制。 与本发明集成的处理软件的优选实施例包括用于机械对准，异常刮削，边缘检测和掩蔽的元件，多次积分时间的操纵以扩大动态范围，串扰校正，暗减法内插和漂移校正，特别是多组分分析应用 适合发光和均匀性校正。

公开(公告)号：US20100171032A1

公开(公告)日：2010-07-08

申请号：US12602768

申请日：2008-06-02

Applicant: Yongdong Wang ,  Donald Kuehl

Inventor： Yongdong Wang ,  Donald Kuehl

IPC: H01J49/26 ,  H01J49/40 ,  H01J49/42

CPC classification number: H01J49/0009 ,  B01D59/44 ,  H01J49/0036

Abstract: Methods for analyzing mass spectral data, include acquiring profile mode mass spectral data containing at least on ion of interest whose elemental composition is determined; obtaining a correct peak shape function based on the actually measured peak shape of at least one of the isotypes of the same ion of interest; generating at least one possible elemental composition for the ion of interest; calculating a theoretical isotope cluster by applying correct peak shape function to the theoretical isotope distribution; comparing quantiatively the corresponding parts of the theoretical isotope cluster to that from acquired profile mode mass spectral data to obtain at least one of elemental composition determination, classification, or quantitation for the ion. A computer for and a computer readable medium having computer readable code thereon for performing the methods. A mass spectrometer having an associated computer for performing the methods.

Abstract translation: 用于分析质谱数据的方法包括获取包含至少基于其元素组成确定的感兴趣的离子的谱模式质谱数据; 基于相同目的离子的至少一种同种型的实际测量的峰形来获得正确的峰形函数; 为感兴趣的离子产生至少一种可能的元素组合物; 通过对理论同位素分布应用正确的峰形函数来计算理论同位素簇; 将理论同位素簇的相应部分定量地与获取的轮廓模式质谱数据进行比较，以获得离子的元素组成确定，分类或定量中的至少一种。 一种计算机及其计算机可读介质，其上具有用于执行所述方法的计算机可读代码。 一种具有用于执行该方法的相关计算机的质谱仪。