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1. 发明申请

US20190295830A1 SYSTEMS AND METHODS FOR EXTRACTING MASS TRACES 审中-公开
公开(公告)号：US20190295830A1
公开(公告)日：2019-09-26
申请号：US16435813
申请日：2019-06-10
申请人： Thermo Fisher Scientific (Bremen) GmbH
发明人： Hans PFAFF , Christoph HENRICH , Robert MALEK , Katja THAM
IPC分类号： H01J49/00 , G01N30/86
摘要： A computer implemented method for compressing mass spectrometry data, the method comprising decomposing the mass spectrometry data of a mass stream emitted from a separation device as a function of a separation parameter into a plurality of mass traces, wherein the mass spectrometry data are generated by analysis in a mass spectrometer; identifying erroneous mass traces in the plurality of mass traces by applying an event detection algorithm to each of the plurality of mass traces; and forming a compressed version of the mass spectrometry data from the mass traces and the mass spectrometry data corresponding to the identified erroneous mass traces.

2. 发明申请

US20180240659A1 METHOD FOR IDENTIFICATION OF THE ELEMENTAL COMPOSITION OF SPECIES OF MOLECULES 审中-公开
公开(公告)号：US20180240659A1
公开(公告)日：2018-08-23
申请号：US15441066
申请日：2017-02-23
申请人： Thermo Fisher Scientific (Bremen) GmbH
发明人： Martin STROHALM , Hans PFAFF , Evgenia RAZUMOVSKI
IPC分类号： H01J49/00 , H01J49/34 , G01N30/86 , G01N30/72
CPC分类号： H01J49/0036 , G01N30/7233 , G01N30/8631 , H01J49/34
摘要： Methods of identification of at least one most likely elemental composition of at least one species of molecules contained in a sample and/or originated from a sample by at least one ionisation process are provided. The method includes measuring a mass spectrum of the sample and may include reducing the measured mass spectrum to a neutral mass spectrum. The method further includes determining for a peak of interest a set of candidate species of molecules which have an expected peak with a peak position within a peak position tolerance range in the corresponding measured mass spectrum or neutral mass spectrum. An identification mass spectrum is identified for each candidate species and a range of peak positions is determined of all peaks of the identification mass spectrum. Two subscores of candidate species are determined by comparing the identification spectra with the measured or neutral mass spectrum and final scores are calculated from the subscores. An elemental composition of the candidate species is determined having calculated final scores of the highest values.

3. 发明申请

US20140361159A1 Isotopic Pattern Recognition 审中-公开
标题翻译：同位素模式识别
公开(公告)号：US20140361159A1
公开(公告)日：2014-12-11
申请号：US14298612
申请日：2014-06-06
申请人： THERMO FISHER SCIENTIFIC (BREMEN) GMBH
发明人： Hans PFAFF , Timothy J. STRATTON
IPC分类号： H01J49/00 , H01J49/26
CPC分类号： H01J49/0036 , H01J49/26
摘要： A measure of abundance is determined for an element or element combination within a sample, the element or element combination having at least one isotopic variant. An isotopic mass spectral pattern is identified for the element or element combination that indicates an expected abundance and expected mass-to-charge ratio difference for each isotopic variant. These are identified relative to the respective abundance and mass-to-charge ratio of a principal isotope. The isotopic mass spectral pattern is compared with mass spectral data from a molecular mass analysis of the sample to identify peak groups, each matching the isotopic mass spectral pattern. A measure of abundance is determined for the element or element combination as a function of the intensity measurement of one or more peaks from each of the identified peak groups.
摘要翻译：对样品中的元素或元素组合确定丰度的度量，元素或元素组合具有至少一种同位素变体。识别元素或元素组合的同位素质谱图，其指示每个同位素变体的预期丰度和预期的质荷比差异。这些相对于主要同位素的相应丰度和质荷比确定。将同位素质谱图与来自样品的分子质量分析的质谱数据进行比较，以鉴定峰组，每个匹配同位素质谱图。根据来自每个识别的峰组的一个或多个峰的强度测量，确定元素或元素组合的丰度度量。

4. 发明申请

US20180350577A1 SYSTEMS AND METHODS FOR EXTRACTING MASS TRACES 审中-公开
公开(公告)号：US20180350577A1
公开(公告)日：2018-12-06
申请号：US15988858
申请日：2018-05-24
申请人： Thermo Fisher Scientific (Bremen) GmbH
发明人： Hans PFAFF , Christoph HENRICH , Robert MALEK , Katja THAM
IPC分类号： H01J49/00
CPC分类号： H01J49/0036 , G01N30/72 , G01N30/8631 , G01N2030/8648 , H01J49/0004
摘要： A method of extracting a mass trace from mass spectrometry data of a mass stream emitted from a separation device as a function of a separation parameter, the method comprising, receiving the mass spectrometry data, wherein the mass spectrometry data comprise a plurality of mass spectra each obtained for respective values of the separation parameter; identifying, from the plurality of mass spectra, a sequence of three or more intensity peaks that are ordered according to the separation parameter, wherein said identifying the sequence of intensity peaks comprises, selecting an initial intensity peak at an initial mass, and for each other intensity peak, selecting said intensity peak based on at least the mass of an adjacent intensity peak in the sequence of intensity peaks, the method further comprising, providing a mass trace, for a given emitted compound of the mass stream, from the identified sequence of intensity peaks.

5. 发明申请

US20140379279A1 Method of Processing Spectrometric Data 审中-公开
标题翻译：光谱数据处理方法
公开(公告)号：US20140379279A1
公开(公告)日：2014-12-25
申请号：US14480449
申请日：2014-09-08
申请人： Thermo Fisher Scientific (Bremen) GmbH
发明人： Hans PFAFF
IPC分类号： G06F19/00 , H01J49/02
CPC分类号： G16C20/20 , G06F17/10 , G06F17/11 , G06K9/00543 , G16B5/00 , 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。

6. 发明申请

US20140114586A1 Method of Improving the Resolution of Compounds Eluted from a Chromatography Device 有权
标题翻译：提高色谱装置洗脱化合物分辨率的方法
公开(公告)号：US20140114586A1
公开(公告)日：2014-04-24
申请号：US14137787
申请日：2013-12-20
申请人： Thermo Fisher Scientific (Bremen) GmbH
发明人： Hans PFAFF
IPC分类号： G01N30/72 , G01N30/86 , G01N30/02
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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