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公开(公告)号：US08831888B2
公开(公告)日：2014-09-09
申请号：US12472262
申请日：2009-05-26
申请人： Hans Pfaff
发明人： Hans Pfaff
CPC分类号： G06F19/703 , G06F17/10 , G06F17/11 , G06F19/12 , G06K9/00543 , H01J49/02
摘要： A method of characterizing a sample from spectrometric data using calculation of spectral distance values is disclosed, for use in the field of mass spectrometry. Molecular formula assignment of peaks in mass spectral data is difficult and time-consuming, and the invention provides a computer implemented method of finding a most likely elemental composition of a measured spectral peak of interest. The method analyzes isotopic peaks in a portion of the spectrum, using both their mass positions and intensities, to determine a spectral distance between those peaks and isotopic peaks of a candidate composition, finding peaks that match (140). A pattern spectral distance is determined (150) to provide a measure of the correspondence between a set of those peaks in the measured spectrum and peaks of each of a number of candidate compositions. The spectral fit is used to determine a most likely candidate composition.
摘要翻译： 公开了使用光谱测量数据的光谱测量数据表征样品的方法，用于质谱领域。 质谱数据中峰的分子式分配是困难和耗时的，本发明提供了一种计算机实现的方法，其找到所测量的感兴趣峰的最可能的元素组成。 该方法使用它们的质量位置和强度来分析光谱的一部分中的同位素峰，以确定候选组合物的那些峰和同位素峰之间的光谱距离，找到与（140）匹配的峰。 确定图案光谱距离（150）以提供测量的光谱中的那些峰的集合与多个候选组合中的每一个的峰值之间的对应关系的度量。 光谱拟合用于确定最可能的候选组成。
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2.发明授权Method of improving the resolution of compounds eluted from a chromatography device 有权提高从色谱装置洗脱的化合物的分辨率的方法公开(公告)号：US08615369B2
公开(公告)日：2013-12-24
申请号：US12868408
申请日：2010-08-25
申请人： Hans Pfaff
发明人： Hans Pfaff
CPC分类号： G01N30/72 , G01N30/02 , G01N30/74 , G01N30/8624 , G01N30/8631 , G01N30/8637 , G01N30/8675
摘要： A method of and apparatus for improving the resolution of compounds eluted from a separation device are disclosed, particularly suited for use in the fields of gas or liquid chromatography. Embodiments of the invention provide that spectroscopic data are measured from an effluent eluted from a chromatography device as a function of elution time; peaks in intensity are identified to form a first set of identified peaks; peaks not due to an eluting compound are discarded from the first set of identified peaks thereby forming a second set of identified peaks from those retained; each peak in the second set of peaks is transformed into a first model peak centered on the elution time of each peak in the second set of peaks; some or all the model peaks created are added together to create a new chromatogram; and all identified peaks in intensity in the second set of peaks having elution times within a given time period of identified peaks in intensity in the new chromatogram are grouped together and assigned to a single eluted compound thereby forming a processed data set.
摘要翻译： 公开了一种用于提高从分离装置洗脱的化合物的分辨率的方法和装置，特别适用于气相色谱或液相色谱领域。 本发明的实施方案提供了从作为洗脱时间的函数的从色谱装置洗脱的流出物测量光谱数据; 识别出强度峰，形成第一组鉴定峰; 不是由洗脱化合物引起的峰从第一组鉴定的峰中被丢弃，从而形成从保留的那些出现的第二组鉴定的峰; 将第二组峰中的每个峰转化为以第二组峰中每个峰的洗脱时间为中心的第一模型峰; 创建的一些或所有模型峰被添加在一起以创建新的色谱图; 并且在新的色谱图中在确定的强度峰值的给定时间段内具有洗脱时间的第二组峰中的所有鉴定的峰强度被分组在一起并分配给单个洗脱的化合物，从而形成经处理的数据集。
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3.发明申请Method of Improving the Resolution of Compounds Eluted from a Chromatography Device 有权提高色谱装置洗脱化合物分辨率的方法公开(公告)号：US20110054804A1
公开(公告)日：2011-03-03
申请号：US12868408
申请日：2010-08-25
申请人： Hans PFAFF
发明人： Hans PFAFF
CPC分类号： G01N30/72 , G01N30/02 , G01N30/74 , G01N30/8624 , G01N30/8631 , G01N30/8637 , G01N30/8675
摘要： A method of and apparatus for improving the resolution of compounds eluted from a separation device are disclosed, particularly suited for use in the fields of gas or liquid chromatography. Embodiments of the invention provide that spectroscopic data are measured from an effluent eluted from a chromatography device as a function of elution time; peaks in intensity are identified to form a first set of identified peaks; peaks not due to an eluting compound are discarded from the first set of identified peaks thereby forming a second set of identified peaks from those retained; each peak in the second set of peaks is transformed into a first model peak centered on the elution time of each peak in the second set of peaks; some or all the model peaks created are added together to create a new chromatogram; and all identified peaks in intensity in the second set of peaks having elution times within a given time period of identified peaks in intensity in the new chromatogram are grouped together and assigned to a single eluted compound thereby forming a processed data set.
摘要翻译： 公开了一种用于提高从分离装置洗脱的化合物的分辨率的方法和装置，特别适用于气相色谱或液相色谱领域。 本发明的实施方案提供了从作为洗脱时间的函数的从色谱装置洗脱的流出物测量光谱数据; 识别出强度峰，形成第一组鉴定峰; 不是由洗脱化合物引起的峰从第一组鉴定的峰中被丢弃，从而形成从保留的那些出现的第二组鉴定的峰; 将第二组峰中的每个峰转化为以第二组峰中每个峰的洗脱时间为中心的第一模型峰; 创建的一些或所有模型峰被添加在一起以创建新的色谱图; 并且在新的色谱图中在确定的强度峰值的给定时间段内具有洗脱时间的第二组峰中的所有鉴定的峰强度被分组在一起并分配给单个洗脱的化合物，从而形成经处理的数据集。
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公开(公告)号：US20090299653A1
公开(公告)日：2009-12-03
申请号：US12472262
申请日：2009-05-26
申请人： Hans PFAFF
发明人： Hans PFAFF
CPC分类号： G06F19/703 , G06F17/10 , G06F17/11 , G06F19/12 , G06K9/00543 , H01J49/02
摘要： A method of characterising a sample from spectrometric data using calculation of spectral distance values is disclosed, for use in the field of mass spectrometry. Molecular formula assignment of peaks in mass spectral data is difficult and time-consuming, and the invention provides a computer implemented method of finding a most likely elemental composition of a measured spectral peak of interest. The method analyses isotopic peaks in a portion of the spectrum, using both their mass positions and intensities, to determine a spectral distance between those peaks and isotopic peaks of a candidate composition, finding peaks that match (140). A pattern spectral distance is determined (150) to provide a measure of the correspondence between a set of those peaks in the measured spectrum and peaks of each of a number of candidate compositions. The spectral fit is used to determine a most likely candidate composition.
摘要翻译： 公开了使用光谱测量数据的光谱测量数据表征样品的方法，用于质谱领域。 质谱数据中峰的分子式分配是困难和耗时的，本发明提供了一种计算机实现的方法，其找到所测量的感兴趣峰的最可能的元素组成。 该方法使用它们的质量位置和强度来分析光谱的一部分中的同位素峰，以确定候选组合物的那些峰和同位素峰之间的光谱距离，找到与（140）匹配的峰。 确定图案光谱距离（150）以提供测量的光谱中的那些峰的集合与多个候选组合中的每一个的峰值之间的对应关系的度量。 光谱拟合用于确定最可能的候选组成。
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