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1. 发明申请

WO2008138996A1 A KERNEL-BASED METHOD AND APPARATUS FOR CLASSIFYING MATERIALS OR CHEMICALS AND FOR QUANTIFYING THE PROPERTIES OF MATERIALS OR CHEMICALS IN MIXTURES USING SPECTROSCOPIC DATA. 审中-公开
标题翻译：用于分类材料或化学品的基于凯尔的方法和装置，以及使用光谱数据量化混合物中材料或化学品的性质。
公开(公告)号：WO2008138996A1
公开(公告)日：2008-11-20
申请号：PCT/EP2008/056078
申请日：2008-05-16
申请人： NATIONAL UNIVERSITY OF IRELAND, GALWAY , HOWLEY, Tom , RYDER, Alan, George , MADDEN, Michael, Gerard , HENNESSY, Kenneth
发明人： HOWLEY, Tom , RYDER, Alan, George , MADDEN, Michael, Gerard , HENNESSY, Kenneth
IPC分类号： G01N21/65 , G01N21/35 , G06K9/00 , G01J3/28
CPC分类号： G01N21/65 , G01J3/28 , G01N21/3504 , G01N21/3563 , G01N21/3577 , G01N21/359 , G01N2201/129 , G06F19/703 , G06K9/00536 , G06K9/6269
摘要： A kernel-based method determines the similarity of a first spectrum and a second spectrum. Each spectrum represents a result of spectral analysis of a material or chemical and comprises a set of spectral attributes distributed across a spectral range. The method calculates a kernel function which makes use of the shape of the spectral response surrounding a spectral point. This is achieved by comparingthe value of an spectral attribute in a spectrum and each of a set of neighbouring spectral attributes within a window around the spectral attribute. Weighting values can be applied to calculations when deriving the kernel function. The weighting values can assign different degrees of importance to different regions of the spectrum. The method can be used to: classify unknown spectra; predict the concentration of an analyte within a mixture; database searching for the closest match using a kernel-derived distance metric; visualisation of high-dimensional spectral data in two or three dimensions.
摘要翻译：基于内核的方法确定第一个频谱和第二个频谱的相似度。每个光谱表示材料或化学品的光谱分析的结果，并且包括分布在光谱范围内的一组光谱属性。该方法计算利用围绕光谱点的光谱响应的形状的核函数。这是通过比较频谱属性在频谱属性中的值和频谱属性周围的窗口内的一组相邻频谱属性中的每一个来实现的。导出内核函数时，加权值可以应用于计算。权重值可以为不同的频谱区域赋予不同程度的重要性。该方法可用于：对未知光谱进行分类; 预测混合物内分析物的浓度; 数据库使用内核派生的距离度量搜索最接近的匹配; 可视化二维或三维高维谱数据。

2. 发明申请

WO2008107465A1 AN ENSEMBLE METHOD AND APPARATUS FOR CLASSIFYING MATERIALS AND QUANTIFYING THE COMPOSITION OF MIXTURES 审中-公开
标题翻译：用于分类材料和量化混合物组成的方法和装置
公开(公告)号：WO2008107465A1
公开(公告)日：2008-09-12
申请号：PCT/EP2008/052695
申请日：2008-03-05
申请人： NATIONAL UNIVERSITY OF IRELAND, GALWAY , HENNESSY, Kenneth , MADDEN, Michael Gerard , RYDER, Alan George , HOWLEY, Tom
发明人： HENNESSY, Kenneth , MADDEN, Michael Gerard , RYDER, Alan George , HOWLEY, Tom
IPC分类号： G01N21/65
CPC分类号： G01N21/65 , G01N2201/1293
摘要： A method of and system for generating models with which to classify or quantify spectra of unknown mixtures of compounds to permit the specific identification or quantification of a target analyte in complex mixtures based on spectral data, the method comprising the steps of: providing a training set of training spectra, each spectrum representing a mixture of known compounds and each having a plurality of spectral attributes, each at a different wavelength, choosing a plurality of wavelengths, determining at least the value of the spectral attribute at each chosen wavelength in each training spectrum in the training set, and building a model for each chosen wavelength by correlating the determined attribute values at said chosen wavelength, a method and system for classifying the spectrum of a mixture of unknown compounds, and a method and system for quantifying the spectrum of a mixture of unknown compounds to determine concentrations therein, using said models.
摘要翻译：一种用于产生模型的方法和系统，其用于对化合物的未知混合物的光谱进行分类或定量，以允许基于光谱数据对复杂混合物中的目标分析物进行特异性鉴定或定量，所述方法包括以下步骤：提供训练集训练光谱，每个光谱表示已知化合物的混合物，每个具有多个光谱属性，每个具有不同的波长，选择多个波长，至少确定每个训练光谱中每个选定波长处的光谱属性的值在所述训练集中，并且通过将所选择的波长处的所确定的属性值相关联来构建每个选择的波长的模型，用于对未知化合物的混合物的光谱进行分类的方法和系统，以及用于量化使用所述模型，用未知化合物的混合物测定其中的浓度。

3. 发明授权

EP2122332B1 An ensemble method and apparatus for classifying materials and quantifying the composition of mixtures 有权
标题翻译：合奏的方法和装置用于分类混合物的组合物的材料和量化
公开(公告)号：EP2122332B1
公开(公告)日：2012-10-17
申请号：EP08717443.9
申请日：2008-03-05
申请人： National University of Ireland, Galway
发明人： HENNESSY, Kenneth , MADDEN, Michael Gerard , RYDER, Alan George , HOWLEY, Tom
IPC分类号： G01N21/65
CPC分类号： G01N21/65 , G01N2201/1293

4. 发明公开

EP2162729A1 A KERNEL-BASED METHOD AND APPARATUS FOR CLASSIFYING MATERIALS OR CHEMICALS AND FOR QUANTIFYING THE PROPERTIES OF MATERIALS OR CHEMICALS IN MIXTURES USING SPECTROSCOPIC DATA. 审中-公开
标题翻译：程序内核基本及装置的分类使用光谱数据或化学物质和材料的在混合物中的性质或化学品量化考核
公开(公告)号：EP2162729A1
公开(公告)日：2010-03-17
申请号：EP08750334.8
申请日：2008-05-16
申请人： National University of Ireland, Galway
发明人： HOWLEY, Tom , RYDER, Alan, George , MADDEN, Michael, Gerard , HENNESSY, Kenneth
IPC分类号： G01N21/65 , G01N21/35 , G06K9/00 , G01J3/28
CPC分类号： G01N21/65 , G01J3/28 , G01N21/3504 , G01N21/3563 , G01N21/3577 , G01N21/359 , G01N2201/129 , G06F19/703 , G06K9/00536 , G06K9/6269
摘要： A kernel-based method determines the similarity of a first spectrum and a second spectrum. Each spectrum represents a result of spectral analysis of a material or chemical and comprises a set of spectral attributes distributed across a spectral range. The method calculates a kernel function which makes use of the shape of the spectral response surrounding a spectral point. This is achieved by calculating the difference between the value of an spectral attribute in a spectrum and each of a set of neighbouring spectral attributes within a window around the spectral attribute. Weighting values can be applied to calculations when deriving the kernel function. The weighting values can assign different degrees of importance to different regions of the spectrum. The method can be used to: classify unknown spectra; predict the concentration of an analyte within a mixture; database searching for the closest match using a kernel-derived distance metric; visualisation of high-dimensional spectral data in two or three dimensions.

5. 发明公开

EP2122332A1 AN ENSEMBLE METHOD AND APPARATUS FOR CLASSIFYING MATERIALS AND QUANTIFYING THE COMPOSITION OF MIXTURES 有权
标题翻译：合奏的方法和装置用于分类混合物的组合物的材料和量化
公开(公告)号：EP2122332A1
公开(公告)日：2009-11-25
申请号：EP08717443.9
申请日：2008-03-05
申请人： National University of Ireland, Galway
发明人： HENNESSY, Kenneth , MADDEN, Michael Gerard , RYDER, Alan George , HOWLEY, Tom
IPC分类号： G01N21/65
CPC分类号： G01N21/65 , G01N2201/1293
摘要： A method of and system for generating models with which to classify or quantify spectra of unknown mixtures of compounds to permit the specific identification or quantification of a target analyte in complex mixtures based on spectral data, the method comprising the steps of: providing a training set of training spectra, each spectrum representing a mixture of known compounds and each having a plurality of spectral attributes, each at a different wavelength, choosing a plurality of wavelengths, determining at least the value of the spectral attribute at each chosen wavelength in each training spectrum in the training set, and building a model for each chosen wavelength by correlating the determined attribute values at said chosen wavelength, a method and system for classifying the spectrum of a mixture of unknown compounds, and a method and system for quantifying the spectrum of a mixture of unknown compounds to determine concentrations therein, using said models.

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