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1. 发明公开

US20240094173A1 A METHOD OF ANALYSIS OF MASS SPECTROMETRY DATA 审中-公开
公开(公告)号：US20240094173A1
公开(公告)日：2024-03-21
申请号：US18264217
申请日：2022-02-02
申请人： Micromass UK Limited , Waters Technologies Ireland Limited
发明人： Patrick Boyce , Keith Richardson
IPC分类号： G01N30/86
CPC分类号： G01N30/8631 , G01N30/8679 , G01N30/8696 , G01N2030/8648
摘要： There is provided a method of analysis of mass spectrometry data comprising obtaining raw experimental mass spectrometry data; performing a first deconvolution of the raw experimental mass spectrometry data using a deconvolution algorithm, a wide first input parameter set, and a wide first output parameter set to obtain a deconvolved output; obtaining discrete peak data from the deconvolved output; simulating raw data for a first peak of the discrete peak data to obtain reference simulated raw discrete data; simulating raw data for a second peak of the discrete peak data to obtain suspect simulated raw discrete data; and determining whether the second peak is likely an artefact or indicative of a mass by comparing the suspect simulated raw discrete data with the reference simulated raw discrete data.

2. 发明申请

US20180326324A1 METHODS FOR SCALING BETWEEN CHROMATOGRAPHIC SYSTEMS USING HIGHLY COMPRESSIBLE FLUIDS 审中-公开
公开(公告)号：US20180326324A1
公开(公告)日：2018-11-15
申请号：US15948666
申请日：2018-04-09
申请人： Waters Technologies Corporation
发明人： Jason F. Hill , Michael O. Fogwill , Joseph D. Michienzi , Joshua A. Shreve , Abhijit Tarafder
IPC分类号： B01D15/40 , G01N30/60 , G01N30/32 , B01D15/16
CPC分类号： B01D15/40 , B01D15/163 , G01N30/32 , G01N30/60 , G01N30/6039 , G01N30/8658 , G01N30/8668 , G01N30/8672 , G01N30/8693 , G01N2030/027 , G01N2030/8648
摘要： Methods for transferring a separation procedure from a first chromatographic system to a second one are disclosed that involve substantially matching a pressure profile. In some such methods, a length, an area, and a particle size of a first column in the first system and a flow rate in the first separation procedure are identifiable. Some such methods also involve selecting a combination of a length, an area, and a particle size of a second column in the second system and a flow rate for the second separation procedure. These methods may involve calculating a target length, a target area, or a target particle size for the second column in the second system or a target flow rate for the second separation procedure.

3. 发明申请

US20170052159A1 METHOD FOR ESTIMATING A QUANTITY OF PARTICLES DIVIDED INTO CLASSES, USING A CHROMATOGRAM 审中-公开
标题翻译：使用色谱法估算分类到类别的颗粒数量的方法
公开(公告)号：US20170052159A1
公开(公告)日：2017-02-23
申请号：US15241197
申请日：2016-08-19
申请人： Commissariat A L'Energie Atomique et aux Energies Alternatives
发明人： Olivier HARANT , Francois BERTHOLON , Pierre GRANGEAT
IPC分类号： G01N30/86 , G01N15/06
CPC分类号： G01N30/8693 , G01N15/06 , G01N30/8675 , G01N2030/8648
摘要： The invention is a method for estimating a quantity or a concentration of particles using a detector disposed at the exit of a chromatography column. The estimation is carried out on the basis of a selection of a plurality of retention times within the histogram, each retention time being associated with an individual particle. The method aims to classify each retention time into one or more classes, each class being representative of a species of particles. The method can include an estimation of the number of classes.
摘要翻译：本发明是使用设置在色谱柱出口处的检测器来估计颗粒的量或浓度的方法。基于直方图中的多个保留时间的选择来进行估计，每个保留时间与单个粒子相关联。该方法旨在将每个保留时间分类为一个或多个类别，每个类别代表一种粒子。该方法可以包括对类的数量的估计。

4. 发明申请

US20160238576A1 WAVEFORM DATA PROCESSING DEVICE AND WAVEFORM DATA PROCESSING PROGRAM 审中-公开
标题翻译：波形数据处理设备和波形数据处理程序
公开(公告)号：US20160238576A1
公开(公告)日：2016-08-18
申请号：US15026686
申请日：2013-10-04
申请人： SHIMADZU CORPORATION
发明人： Hiroaki KOZAWA
IPC分类号： G01N30/86
CPC分类号： G01N30/8641 , G01N30/8624 , G01N30/8631 , G01N30/8637 , G01N2030/8648
摘要： A waveform data processing device 30 capable of accessing a storage device 40 for storing data on an observed waveform such as a chromatogram, information on a starting point and an ending point of a peak cluster consisting of a plurality of peaks close one another present on the observed waveform, and information on a position of each peak included in the peak cluster and a positive/negative direction of the each peak, includes baseline determination means for determining, based on the data and the information stored in the storage device 40, a shortest straight line or shortest line segments from the starting point of the peak cluster as a beginning point to the ending point of the peak cluster as a finishing point satisfying all following conditions, and determining the straight line or the line segments to be a baseline of the peak cluster: (1) in a section where positive peaks are contiguous, a baseline passes below the observed waveform, becoming a straight line or line segments convex downward; (2) in a section where negative peaks are contiguous, a baseline passes above the observed waveform, becoming a straight line or line segments convex upward; and (3) in a section where positive and negative peaks are contiguous, the shape of a baseline is not influenced by the observed waveform.
摘要翻译：一种波形数据处理装置30，其能够访问存储装置40，用于存储诸如色谱图之类的观察波形的数据，关于起始点和起始点的信息以及由多个彼此相邻的峰组成的峰集合观察波形和关于峰值簇中包括的每个峰值的位置和每个峰值的正/负方向的信息包括基线确定装置，用于基于存储在存储装置40中的数据和信息来确定最短作为峰值簇的起始点到峰值簇的起始点的直线或最短线段作为满足所有以下条件的终点，并且将直线或线段确定为峰集群：（1）在正峰值连续的部分，基线通过观测波形以下，成为直线或线段向下凸（2）在负峰连续的部分，基线通过观测波形以上，成为向上凸的直线或线段; 和（3）在正和负峰值连续的部分，基线的形状不受观察波形的影响。

5. 发明申请

US20120089342A1 Methods of Automated Spectral and Chromatographic Peak Detection and Quantification without User Input 审中-公开
标题翻译：自动光谱和色谱峰检测和定量方法，无用户输入
公开(公告)号：US20120089342A1
公开(公告)日：2012-04-12
申请号：US13375676
申请日：2010-05-25
申请人： David A. Wright
发明人： David A. Wright
IPC分类号： G06F19/00
CPC分类号： G01N30/8644 , G01N30/7233 , G01N30/8637 , G01N30/8641 , G01N30/8696 , G01N2030/8648 , G01N30/8675
摘要： Methods are disclosed for automatically analyzing a chromatography/mass spectrometry spectrum characterized by at least a time-related variable, a mass-related variable and an ion-abundance-related variable, comprising the steps of: receiving a portion of the spectrum from a chromatography/mass spectrometry apparatus while the chromatography/mass spectrometry apparatus is concurrently generating another portion of the spectrum; automatically subtracting a baseline from the portion of the spectrum so as to generate a baseline-corrected spectrum portion; automatically determining if at least one spectral peak occurs in the baseline-corrected spectrum portion; and reporting information relating at least to the number of peaks automatically determined in the portion of the chromatography/mass spectrometry spectrum.
摘要翻译：公开了用于自动分析特征在于至少时间相关变量，质量相关变量和离子丰度相关变量的色谱/质谱光谱的方法，包括以下步骤：从色谱法中接收一部分光谱 /质谱仪，而色谱/质谱仪同时产生光谱的另一部分; 自动从所述频谱的所述部分中减去基线，以便产生基线校正的频谱部分; 自动确定在基线校正的光谱部分中是否发生至少一个光谱峰值; 以及至少与色谱/质谱谱的部分中自动确定的峰的数量相关的报告信息。

6. 发明公开

US20230288384A1 METHOD FOR DETERMINING SMALL MOLECULE COMPONENTS OF A COMPLEX MIXTURE, AND ASSOCIATED APPARATUS AND COMPUTER PROGRAM PRODUCT 审中-公开
公开(公告)号：US20230288384A1
公开(公告)日：2023-09-14
申请号：US18041034
申请日：2021-08-13
申请人： METABOLON, INC.
发明人： Rex A. Dwyer , Elizaveta Freinkman , Anne M. Evans
IPC分类号： G01N30/86 , G01N30/72
CPC分类号： G01N30/86 , G01N30/7233 , G01N2030/8648 , G01N2030/8813
摘要： A data analysis method for a component separation/tandem mass spectrometer system, including first and second MS steps which data therefrom includes respective sample components (MS1-SC, MS2-SC), includes analyzing per sample a data set for MS2-SC to determine mass-to-charge ratio and retention index (m/z-RI) for each MS2-SC. m/z-RI for each MS2-SC is compared to a known compound library and matching MS2-SC removed from the data set, the remaining MS2-SC being candidate MS2-SC. Clusters are formed across the candidate MS2-SC, each having m/z-RI within respective ranges per cluster. For each sample within each cluster, MS1-SC within the cluster ranges are retrieved. For each cluster, at most one consensus MS1-SC represents each sample, with corresponding consensus MS2-SC and m/z-RI, and designated as a molecular ion or derivative thereof. Clusters are grouped by consensus RI and candidate clusters from each group are selected and correlated by consensus parameters with an unknown compound.

7. 发明授权

US10504707B2 Systems and methods for extracting mass traces 有权
公开(公告)号：US10504707B2
公开(公告)日：2019-12-10
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 , G01N30/72
CPC分类号： H01J49/0036 , G01N30/8631 , H01J49/0004 , G01N30/72 , G01N2030/8648
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.

8. 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.

9. 发明申请

US20160238577A1 DATA PROCESSING SYSTEM FOR COMPREHENSIVE TWO-DIMENSIONAL CHROMATOGRAPH 审中-公开
标题翻译：用于全面二维色谱的数据处理系统
公开(公告)号：US20160238577A1
公开(公告)日：2016-08-18
申请号：US15027577
申请日：2013-10-21
申请人： SHIMADZU CORPORATION
发明人： Shinichi YAMAGUCHI
IPC分类号： G01N30/88 , G01N30/72 , G01N30/46
CPC分类号： G01N30/88 , G01N30/463 , G01N30/72 , G01N30/7233 , G01N30/8679 , G01N2030/8648 , G01N2030/8804
摘要： A two-dimensional chromatogram creator creates a two-dimensional chromatogram based on data collected by a comprehensive two-dimensional GC/MS analysis. An extraction condition conformity determiner determines whether or not each MS/MS spectrum obtained through the analysis conforms to a compound extraction condition previously stored in a storage section, such as the presence of a specific peak on the MS/MS spectrum. Each spectrum which conforms to the condition is extracted. This spectrum is most likely to reflect a partial structure of a compound in which an analysis operator is interested. Accordingly, a condition conformity information superposing displayer displays a marker whose appearance varies according to the compound extraction condition, at a position corresponding to the retention time of the extracted spectrum on the two-dimensional chromatogram. On this two-dimensional chromatogram, the analysis operator can intuitively understand whether or not the compound of interest is present and where this compound is located.
摘要翻译：二维色谱图创建者基于通过全面的二维GC / MS分析收集的数据创建二维色谱图。提取条件一致性确定器确定通过分析获得的每个MS / MS谱是否符合先前存储在存储部分中的化合物提取条件，例如在MS / MS谱上存在特定峰。提取符合条件的每个频谱。该频谱最有可能反映分析运算符感兴趣的化合物的部分结构。因此，条件合格信息叠加显示器在与二维色谱图上的提取的光谱的保留时间相对应的位置处显示根据化合物提取条件而出现的外观变化的标记。在该二维色谱图上，分析算子可以直观地了解感兴趣的化合物是否存在以及该化合物所在的位置。

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