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    • 2. 发明授权
    • Interactive method for identifying ions from mass spectral data
    • 用于从质谱数据中识别离子的交互方法
    • US08927925B2
    • 2015-01-06
    • US12475548
    • 2009-05-31
    • Donald KuehlYongdong WangMing Gu
    • Donald KuehlYongdong WangMing Gu
    • H01J49/00
    • H01J49/0036H01J49/0009
    • 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.
    • 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。
    • 4. 发明授权
    • Analyzing mass spectral data
    • 分析质谱数据
    • US07781729B2
    • 2010-08-24
    • US11754305
    • 2007-05-27
    • Yongdong WangMing Gu
    • Yongdong WangMing Gu
    • B01D59/44H01J49/00
    • H01J49/0036G06F19/703
    • 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.
    • 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。
    • 5. 发明申请
    • SELF CALIBRATION APPROACH FOR MASS SPECTROMETRY
    • 自动校准方法
    • US20100171032A1
    • 2010-07-08
    • US12602768
    • 2008-06-02
    • Yongdong WangDonald Kuehl
    • Yongdong WangDonald Kuehl
    • H01J49/26H01J49/40H01J49/42
    • H01J49/0009B01D59/44H01J49/0036
    • 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.
    • 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。
    • 6. 发明授权
    • Method of instrument standardization for a spectroscopic device
    • 光谱仪器标准化方法
    • US07405821B2
    • 2008-07-29
    • US11552361
    • 2006-10-24
    • Yongdong WangBernhard H. RadziukDavid H. Tracy
    • Yongdong WangBernhard H. RadziukDavid H. Tracy
    • G01J3/00
    • G01J3/28G01J3/42
    • In a spectroscopic process a sample for producing a test spectral line or spectrum of at least one component contained in the sample is stimulated and the transmitted and/or emitted electromagnetic rays are used to create the test spectral line or spectrum. In order to improve such a spectroscopic process to such an extent that variations of certain parameters, which alter the shape and/or occurrence of a spectral line, are compensated, a comparison spectral line or spectrum of a known comparison material is produced under substantially the same parameters as the sample. The comparison spectral line or spectrum is compared with an ideal comparison spectral line or spectrum in order to calculate a transfer function, and the transfer function is applied to the test spectral line or spectrum in order to calculate a corrected test spectral line or spectrum.
    • 在分光过程中,刺激用于产生测试谱线或样品中包含的至少一种组分的光谱的样品,并且使用透射和/或发射的电磁波来产生测试光谱线或光谱。 为了改进这种光谱过程,使得补偿了改变光谱线的形状和/或出现的某些参数的变化,已知比较材料的比较光谱线或光谱基本上在 与样品相同的参数。 将比较谱线或频谱与理想的比较谱线或频谱进行比较,以计算传递函数,并将传递函数应用于测试谱线或频谱,以便计算校正的测试谱线或频谱。
    • 7. 发明申请
    • ANALYZING MASS SPECTRAL DATA
    • 分析质谱数据
    • US20080001079A1
    • 2008-01-03
    • US11754305
    • 2007-05-27
    • Yongdong WangMing Gu
    • Yongdong WangMing Gu
    • G06F19/00H01J49/26
    • H01J49/0036G06F19/703
    • 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.
    • 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。
    • 8. 发明申请
    • Method Of Instrument Standardization For A Spectroscopic Device
    • 光谱仪器标准化方法
    • US20070046933A1
    • 2007-03-01
    • US11552361
    • 2006-10-24
    • Yongdong WangBernhard RadziukDavid Tracy
    • Yongdong WangBernhard RadziukDavid Tracy
    • G01J3/00
    • G01J3/28G01J3/42
    • In a spectroscopic process a sample for producing a test spectral line or spectrum of at least one component contained in the sample is stimulated and the transmitted and/or emitted electromagnetic rays are used to create the test spectral line or spectrum. In order to improve such a spectroscopic process to such an extent that variations of certain parameters, which alter the shape and/or occurrence of a spectral line, are compensated, a comparison spectral line or spectrum of a known comparison material is produced under substantially the same parameters as the sample. The comparison spectral line or spectrum is compared with an ideal comparison spectral line or spectrum in order to calculate a transfer function, and the transfer function is applied to the test spectral line or spectrum in order to calculate a corrected test spectral line or spectrum.
    • 在分光过程中,刺激用于产生测试谱线或样品中包含的至少一种组分的光谱的样品,并且使用透射和/或发射的电磁波来产生测试光谱线或光谱。 为了改进这种光谱过程,使得补偿了改变光谱线的形状和/或出现的某些参数的变化,已知比较材料的比较光谱线或光谱基本上在 与样品相同的参数。 将比较谱线或频谱与理想的比较谱线或频谱进行比较,以计算传递函数,并将传递函数应用于测试谱线或频谱,以便计算校正的测试谱线或频谱。
    • 10. 发明授权
    • Analyzing spectrometric data
    • 分析光谱数据
    • US06029115A
    • 2000-02-22
    • US940575
    • 1997-09-30
    • David H. TracyAlan M. GanzYongdong WangDavid A. HupplerJuan C. IvaldiChristopher B. Hanna
    • David H. TracyAlan M. GanzYongdong WangDavid A. HupplerJuan C. IvaldiChristopher B. Hanna
    • G01J3/02G01J3/28G01J3/457G01N21/27G01N21/73G01R35/00
    • G01J3/28G01J3/2803G01J3/457G01J2003/2866
    • A spectrometric instrument includes a detector with detecting subarrays on small portions of the surface. Spectral data are acquired for selected subarrays at a first time for a drift standard, and compared to a zero position to obtain first offset data. Data are acquired similarly at a second time to obtain second offset data. The offset data are utilized to obtain a spectral shift for any subarray position at any selected time. The shift is applied to a matrix model used for converting test data to compositional information. Archive data for the model is obtained in the foregoing manner, using slit scanning in the instrument to achieve sub-increments smaller than the detector pixel size, with a procedure to assure that there is an integral number of scanning steps across one pixel. The drift standard may be chemical analytes, or an optical interference element producing fringes related to spectral positions in each subarray. A procedure is used to identify the fringe peaks to spectral position, with temperature correction.
    • 光谱测量仪器包括一个检测器,在表面的小部分具有检测子阵列。 针对漂移标准在第一时间针对所选择的子阵列采集光谱数据,并与零位置进行比较以获得第一偏移数据。 在第二时间类似地获取数据以获得第二偏移数据。 偏移数据用于在任何选定的时间获得任何子阵列位置的光谱偏移。 该转移被应用于用于将测试数据转换成组合信息的矩阵模型。 以上述方式获得用于模型的存档数据,使用仪器中的狭缝扫描来实现小于检测器像素尺寸的次增量,以确保跨越一个像素存在整数个扫描步骤的过程。 漂移标准可以是化学分析物,或者产生与每个子阵列中的光谱位置相关的条纹的光学干涉元件。 使用一个程序来确定边缘峰到光谱位置,并进行温度校正。