公开(公告)号：US08073639B2

公开(公告)日：2011-12-06

申请号：US12200636

申请日：2008-08-28

申请人： Gordana Ivosev ,  Ronald Bonner

发明人： Gordana Ivosev ,  Ronald Bonner

IPC分类号： G06F17/00 ,  G06F17/40

CPC分类号： G06K9/00543 ,  G01N30/72 ,  G01N30/8682 ,  G01N2030/862 ,  H01J49/0036

摘要： A method for identifying a convolved peak is described. A plurality of spectra is obtained. A multivariate analysis technique is used to assign data points from the plurality of spectra to a plurality of groups. A peak is selected from the plurality of spectra. If the peak includes data points assigned to two or more groups of the plurality of groups, the peak is identified as a convolved peak. Principal component analysis is one multivariate analysis technique that is used to assign data points. A number of principal components are selected. A subset principal component space is created. A data point in the subset principal component space is selected. A vector is extended from the origin of the subset principal component space to the data point. One or more data points within a spatial angle around the vector are assigned to a group.

摘要翻译： 描述了用于识别卷积峰的方法。 获得多个光谱。 多变量分析技术用于将数据点从多个频谱分配到多个组。 从多个光谱中选出峰。 如果峰值包括分配给多个组中的两个或更多个组的数据点，则将该峰识别为卷积峰。 主成分分析是一种用于分配数据点的多变量分析技术。 选择了多个主要组件。 创建子集主体组件空间。 选择子集主体组件空间中的数据点。 向量从子集主体组件空间的起点扩展到数据点。 在矢量周围的空间角度内的一个或多个数据点被分配给一个组。

公开(公告)号：US20060080040A1

公开(公告)日：2006-04-13

申请号：US11112919

申请日：2005-04-22

申请人： Ursula Garczarek ,  Pavel Kubalec ,  Wolfgang Hosel

发明人： Ursula Garczarek ,  Pavel Kubalec ,  Wolfgang Hosel

IPC分类号： G06F19/00

CPC分类号： G01N30/8624 ,  G01N30/8682 ,  G01N2030/862 ,  H01J49/0027

摘要： The invention provides a method for grouping measurement data obtained by effecting two or more techniques to provide characterization data characterizing at least one sample with respect to characterizing substances. According to one aspect of the invention, the grouping is effected on the basis of at least one statistical distribution of deviations (Δm/zi) of a respective characterizing measurement value. According to another aspect of the invention, the grouping is effected on the basis of at least one collective characteristic of a plurality of respective quantitative measurement values (Ii).

摘要翻译： 本发明提供了一种用于对通过实施两种或多种技术获得的测量数据进行分组的方法，以提供表征关于特征物质的至少一个样品的表征数据。 根据本发明的一个方面，基于相应特征测量值的偏差的至少一个统计分布（Deltam / zI i），进行分组。 根据本发明的另一方面，基于多个相应的定量测量值（I SUB）的至少一个集合特征进行分组。

公开(公告)号：US20180099249A1

公开(公告)日：2018-04-12

申请号：US15725422

申请日：2017-10-05

申请人： Thermo Finnigan LLC

发明人： Scott R. KRONEWITTER ,  James L. STEPHENSON, JR. ,  Ping F. YIP

IPC分类号： B01D59/44 ,  G01N30/86 ,  G01N30/72

CPC分类号： B01D59/44 ,  G01N30/72 ,  G01N30/8613 ,  G01N30/8631 ,  G01N30/8675 ,  G01N30/8693 ,  G01N30/8696 ,  G01N2030/77 ,  G01N2030/862 ,  G01N2223/302 ,  H01J49/0036

摘要： An embodiment of a method for real time material identification is described that comprises determining an approximate mass value for an unknown material from spectral information derived from mass spectral analysis of the unknown material; retrieving profile models that correspond to a known material from a data structure using the approximate mass value; fitting a sample profile for the unknown material from the spectral information to the profile models to generate a fit score for each fit, wherein the lowest fit score corresponds to the best fit; calculating a mass value from the best fitting profile model and the sample profile.

公开(公告)号：US20120226445A1

公开(公告)日：2012-09-06

申请号：US13390885

申请日：2010-08-06

申请人： Udo Gellert

发明人： Udo Gellert

IPC分类号： G06F19/00

CPC分类号： G01N30/8641 ,  G01N30/8631 ,  G01N30/8637 ,  G01N2030/862

摘要： A method for improving the chromatographic detection limit for an analyte including a) producing a chromatogram with a peak of the analyte, b) calculating a regression straight line for a baseline from measured values of a section without a peak in the chromatogram, c) calculating a regression function from measured values of the peak of the analyte, d) subtracting the regression function from the chromatogram, e) calculating a regression polynomial for the baseline from the values of the chromatogram which have been changed in step d), calculating a further regression function from the measured values of the peak in the produced chromatogram, g) calculating a peak area between the regression polynomial and the further regression function, h) repetition of step d) with the further regression function instead of the regression function and of steps e), f) and g), until the calculated peak area changes by less than a predetermined amount.

摘要翻译： 一种用于改进分析物的色谱检测极限的方法，包括a）产生具有分析物峰的色谱图，b）从色谱图中没有峰的部分的测量值计算基线的回归直线，c）计算 来自分析物峰的测量值的回归函数，d）从色谱图中减去回归函数，e）从步骤d）中已经改变的色谱图的值计算基线的回归多项式，计算另外的 回归函数从产生色谱图中的峰值的测量值，g）计算回归多项式与进一步回归函数之间的峰面积，h）重复步骤d）与进一步的回归函数而不是回归函数和步骤 e），f）和g），直到计算的峰面积改变小于预定量。

公开(公告)号：US20080180447A1

公开(公告)日：2008-07-31

申请号：US12022216

申请日：2008-01-30

申请人： Fabrice Bertoncini ,  Benoit Celse ,  Laurent Duval

发明人： Fabrice Bertoncini ,  Benoit Celse ,  Laurent Duval

IPC分类号： G06T11/00

CPC分类号： G01N30/86 ,  G01N30/463 ,  G01N30/8631 ,  G01N2030/025 ,  G01N2030/862

摘要： The Invention is a method for quantitative analysis of a mixture of molecular compounds by two-dimensional gas chromatography having application for quantitative analysis of products from the chemical or petroleum industry. A two-dimensional gas chromatography is carried out, during which a chromatographic signal is recorded. A chromatogram in two dimensions on which chromatographic peaks form spots is generated from the signal. These spots are defined by means of polygons. Then, for each polygon, chromatographic signal portions contained between two intersections of the polygon with columns of the chromatogram are extracted. Start and end times are defined for the chromatographic peaks present in these portions and the polygon is adjusted by shifting its intersection points according to the start and end times of the chromatographic peaks. Finally, molecular compound amounts are determined by calculating the surface area of the polygons thus adjusted.

摘要翻译： 本发明是通过二维气相色谱法对分子化合物的混合物进行定量分析的方法，其用于定量分析来自化学或石油工业的产物。 进行二维气相色谱，在此期间记录色谱信号。 从信号中产生色谱峰形成斑点的二维色谱图。 这些点是通过多边形定义的。 然后，对于每个多边形，提取包含多边形的两个交点与色谱图列之间的色谱信号部分。 对这些部分中存在的色谱峰定义开始和结束时间，并根据色谱峰的开始和结束时间移动其交点来调整多边形。 最后，通过计算如此调整的多边形的表面积来确定分子化合物量。

公开(公告)号：US5481476A

公开(公告)日：1996-01-02

申请号：US379829

申请日：1995-01-27

申请人： Willem Windig

发明人： Willem Windig

IPC分类号： G01J3/28 ,  G01N30/86 ,  G06F159/00

CPC分类号： G01J3/28 ,  G01N2030/862

摘要： An apparatus for analyzing spectral data of a mixture having a plurality of components by determining the pure variables, each of which has a contribution from only one of the mixture components, includes a programmed computer for performing steps of a) providing spectral data of the mixture, b) determining purity values of variables from said data to provide a first purity spectrum, c) finding the maximum of the purity values to determine the first pure variable, d) calculating a determinant-based weight function with respect to said first pure variable, e) multiplying the first purity spectrum by the determinant-based weight function to provide a second purity spectrum, f) finding the maximum in the second purity spectrum to yield the second pure variable, g) repeating steps d),e) and f) for successive determinant-based weight functions with respect to preceding pure variables to provide successive purity spectra from which successive pure variables are found. The pure variables so determined are compared and the results of the comparison used control a process in which the mixture undergoes a reaction.

摘要翻译： 一种用于通过确定纯变量分析具有多个分量的混合物的光谱数据的设备，每个纯变量仅具有一个混合分量的贡献，包括编程计算机，用于执行以下步骤：a）提供混合物的光谱数据 b）确定来自所述数据的变量的纯度值以提供第一纯度谱，c）找到纯度值的最大值以确定第一纯变量，d）相对于所述第一纯变量计算基于行列式的权重函数 e）将第一纯度光谱乘以基于行列式的权重函数以提供第二纯度光谱，f）在第二纯度光谱中找到最大值以产生第二纯变量，g）重复步骤d），e）和f ）用于相对于先前的纯变量的连续的基于行列式的权重函数，以提供连续的纯变量，从中可以找到连续的纯变量。 比较如此确定的纯变量，并且使用比较的结果控制混合物经历反应的过程。

公开(公告)号：US20140149051A1

公开(公告)日：2014-05-29

申请号：US13805248

申请日：2012-05-31

申请人： Yoshikazu Mori ,  Keiichi Noda

发明人： Yoshikazu Mori ,  Keiichi Noda

IPC分类号： G06F19/00

CPC分类号： G16C20/20 ,  G01N30/74 ,  G01N30/8624 ,  G01N30/8634 ,  G01N30/8665 ,  G01N30/8675 ,  G01N30/8686 ,  G01N30/8693 ,  G01N2030/862 ,  G06K9/0053 ,  G06K9/00543

摘要： An evaluating apparatus for a pattern includes a FP preparing part preparing a target FP at a specific detection wavelength from a 3D chromatogram of a multicomponent material being an evaluation target, a peak pattern preparing part preparing a peak pattern for each peak of the target reference FPs that comprises n+1 peaks including n peaks being present on at least one of sides located in front and in the rear of each peak in a time axis direction, a peak assigning part specifying the corresponding peaks by comparison of the peak patterns and UV spectra of the peaks, and an evaluating part evaluating the assigned peaks by comparison with peaks of a plurality of reference FPs.

摘要翻译： 图案评价装置包括从作为评价对象的多组分材料的3D色谱图形成特定检测波长的目标FP的FP准备部件，准备目标基准FP的各峰的峰图案的峰图形准备部 其包括n + 1个峰，包括n个峰存在于位于每个峰的时间轴方向的前面和后面的至少一个侧上，峰分配部分通过比较峰图案和UV光谱来指定相应的峰 以及通过与多个参考FP的峰值比较来评估所分配的峰值的评估部分。

公开(公告)号：US08027792B2

公开(公告)日：2011-09-27

申请号：US12022216

申请日：2008-01-30

申请人： Fabrice Bertoncini ,  Benoît Celse ,  Laurent Duval

发明人： Fabrice Bertoncini ,  Benoît Celse ,  Laurent Duval

IPC分类号： G01N31/00

CPC分类号： G01N30/86 ,  G01N30/463 ,  G01N30/8631 ,  G01N2030/025 ,  G01N2030/862

摘要： The Invention is a method for quantitative analysis of a mixture of molecular compounds by two-dimensional gas chromatography having application for quantitative analysis of products from the chemical or petroleum industry. A two-dimensional gas chromatography is carried out, during which a chromatographic signal is recorded. A chromatogram in two dimensions on which chromatographic peaks form spots is generated from the signal. These spots are defined by means of polygons. Then, for each polygon, chromatographic signal portions contained between two intersections of the polygon with columns of the chromatogram are extracted. Start and end times are defined for the chromatographic peaks present in these portions and the polygon is adjusted by shifting its intersection points according to the start and end times of the chromatographic peaks. Finally, molecular compound amounts are determined by calculating the surface area of the polygons thus adjusted.

摘要翻译： 本发明是通过二维气相色谱法对分子化合物的混合物进行定量分析的方法，其用于定量分析来自化学或石油工业的产物。 进行二维气相色谱，在此期间记录色谱信号。 从信号中产生色谱峰形成斑点的二维色谱图。 这些点是通过多边形定义的。 然后，对于每个多边形，提取包含多边形的两个交点与色谱图列之间的色谱信号部分。 对这些部分中存在的色谱峰定义开始和结束时间，并根据色谱峰的开始和结束时间移动其交点来调整多边形。 最后，通过计算如此调整的多边形的表面积来确定分子化合物量。

公开(公告)号：US07676329B2

公开(公告)日：2010-03-09

申请号：US11112919

申请日：2005-04-22

申请人： Ursula Garczarek ,  Pavel Kubalec ,  Wolfgang Hösel

发明人： Ursula Garczarek ,  Pavel Kubalec ,  Wolfgang Hösel

IPC分类号： G01N33/48

CPC分类号： G01N30/8624 ,  G01N30/8682 ,  G01N2030/862 ,  H01J49/0027

摘要： The invention provides a method for grouping measurement data obtained by effecting two or more techniques to provide characterization data characterizing at least one sample with respect to characterizing substances. According to one aspect of the invention, the grouping is effected on the basis of at least one statistical distribution of deviations (Δm/zi) of a respective characterizing measurement value. According to another aspect of the invention, the grouping is effected on the basis of at least one collective characteristic of a plurality of respective quantitative measurement values (Ii).

摘要翻译： 本发明提供了一种用于对通过实施两种或多种技术获得的测量数据进行分组的方法，以提供表征关于特征物质的至少一个样品的表征数据。 根据本发明的一个方面，基于各个特征测量值的偏差（＆Dgr; m / zi）的至少一个统计分布进行分组。 根据本发明的另一方面，基于多个相应的定量测量值（Ii）的至少一个集合特征进行分组。

公开(公告)号：US4807148A

公开(公告)日：1989-02-21

申请号：US057077

申请日：1987-05-29

申请人： Richard F. Lacey

发明人： Richard F. Lacey

IPC分类号： G01N30/86 ,  G06F17/00 ,  G01N31/08

CPC分类号： G06K9/00503 ,  G01N30/8603 ,  G01N2030/862

摘要： Deconvolution of up to three overlapping chromatographic peaks is provided in which pure spectral components are extrapolated from a Euclidean-normalized expression of chromatographic data in the space of the three principal factors. A coordinate transformation to planar coordinates after expansion in factor space and before extrapolation yields the simplicity of linear extrapolation in combination with the inherent accuracy of Euclidean, as opposed to standard, normalization. The estimation of the pure component spectra permits the constructions of a concentration matrix. Improved estimates and an error bound are provided by applying assumptions of non-negativity and limited deviation from the means to the concentration matrix.