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1. 发明申请

US20100179934A1 KERNEL-BASED METHOD AND APPARATUS FOR CLASSIFYING MATERIALS OR CHEMICALS AND FOR QUANTIFYING THE PROPERTIES OF MATERIALS OR CHEMICALS IN MIXTURES USING SPECTROSCOPIC DATA 有权
标题翻译：用于分类材料或化学品的基于KERNEL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：US20100179934A1
公开(公告)日：2010-07-15
申请号：US12595023
申请日：2008-05-16
申请人： Tom Howley , Alan George Ryder , Michael Gerard Madden , Kenneth Hennessy
发明人： Tom Howley , Alan George Ryder , Michael Gerard Madden , Kenneth Hennessy
IPC分类号： G01N21/25 , G06F19/00 , G06F15/18 , G06N5/02
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 comparing 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.
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光谱属性附近的窗口内的一组相邻光谱属性中的每一个的频谱属性的值来实现的。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. 发明授权

US08452716B2 Kernel-based method and apparatus for classifying materials or chemicals and for quantifying the properties of materials or chemicals in mixtures using spectroscopic data 有权
标题翻译：用于分类材料或化学品的基于核的方法和装置，并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：US08452716B2
公开(公告)日：2013-05-28
申请号：US12595023
申请日：2008-05-16
申请人： Tom Howley , Alan George Ryder , Michael Gerard Madden , Kenneth Hennessy
发明人： Tom Howley , Alan George Ryder , Michael Gerard Madden , Kenneth Hennessy
IPC分类号： G06F15/18
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 comparing the value of an spectral attribute in a spectrum and each of a set of neighboring 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; visualization 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光谱属性附近的窗口内的一组相邻光谱属性中的每一个的频谱属性的值来实现的。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。

3. 发明申请

US20100153323A1 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：US20100153323A1
公开(公告)日：2010-06-17
申请号：US12530192
申请日：2008-03-05
申请人： Kenneth Hennessy , Michael Gerard Madden , Alan George Ryder , Tom Howley
发明人： Kenneth Hennessy , Michael Gerard Madden , Alan George Ryder , Tom Howley
IPC分类号： G06N3/08
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。

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