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公开(公告)号：US20220236238A1
公开(公告)日：2022-07-28
申请号：US17502123
申请日：2021-10-15
摘要： In order to appropriately set MSm analysis conditions, an MSm-1 analysis executer (51) makes a mass spectrometer (20) perform an MSm-1 analysis (where m is an integer from 2 to n) to acquire three-dimensional data showing an intensity for each of the N m/z values and each of the M retention times (where N and M are natural numbers). Based on the three-dimensional data, a data matrix creator (41) creates data matrix X in which intensity data are arranged in N rows which differ from each other in m/z value and M columns which differ from each other in retention-time value. A matrix factorization executer (42) determines an N×K spectrum matrix S and K×M profile matrix P (where K is a natural number) by matrix factorization based on data matrix X so that this matrix X is approximated by product SP of the matrices S and P. An m/z detector (43) detects m/z of a precursor ion originating from a sample component from the values of the matrix elements in each column of matrix S. A retention time detector (44) detects the retention time of a sample component from the values of the matrix elements in each row of matrix P. Based on the m/z and retention time, an MSm analysis execution condition determiner (45) determines an execution condition of an MSm analysis including the selection and fragmentation of a precursor ion of a sample component. An MSm analysis executer (52) makes the mass spectrometer execute an MSm analysis based on the execution condition.
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2.发明申请公开(公告)号：US20210319364A1
公开(公告)日：2021-10-14
申请号：US17271628
申请日：2018-08-28
申请人： Shimadzu Corporation
发明人： Yuichiro FUJITA , Akira NODA
IPC分类号： G06N20/00
摘要： The present disclosure provides methods for analyzing data to be analyzed by an analysis program using an analysis parameter.
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公开(公告)号：US20230138086A1
公开(公告)日：2023-05-04
申请号：US17957014
申请日：2022-09-30
申请人： SHIMADZU CORPORATION
发明人： Yuichiro FUJITA , Tomohiro KAWASE
IPC分类号： G01N30/86
摘要： A data storage part (2) that stores a plurality of analysis results obtained by a plurality of analyses performed under a plurality of analysis conditions and a plurality of parameters included in the analysis conditions, wherein each analysis result is factor and each analysis condition is response, and the response and the factor are associated with each other, a data processor (4) configured to perform operation using data stored in the data storage part (2), and a display (8) electrically connected to the data processor (4) are included. The data processor (4) is configured to create a regression model indicating a relationship of a variable with the response, by determining coefficients of each of terms constituting a predetermined model expression, in which the factor is the variable, based on the model expression by using a predetermined statistical analysis algorithm, and the data processor (4) is configured to create reliability information, which is able to be referred by a user on the display (8), by quantifying reliability of the regression model based on a relationship with the response.
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公开(公告)号：US20230097148A1
公开(公告)日：2023-03-30
申请号：US17888806
申请日：2022-08-16
申请人： SHIMADZU CORPORATION
发明人： Yuichiro FUJITA , Akira NISHIO
摘要： A data processing method includes: a data preparing step of preparing actual data of a three-dimensional chromatogram including a chromatogram and a spectrum acquired by chromatography analysis for a sample containing a plurality of components, and spectral data for the plurality of components in the sample whose peaks overlap each other on the chromatogram of the actual data; a similarity calculating step of calculating, for each wavelength region, a similarity between wavelength regions corresponding to each other in the spectral data for the plurality of components prepared in the data preparing step while comprehensively changing the wavelength regions; a target range setting step of setting a target range by searching for a wavelength region having a similarity lower than an overall similarity between the spectral data for the plurality of components based on a calculation result in the similarity calculating step; and a peak separating step of creating chromatogram data for the plurality of components by performing, using the spectral data for the plurality of components, matrix decomposition of the actual data in the target range set in the target range setting step.
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公开(公告)号：US20220382834A1
公开(公告)日：2022-12-01
申请号：US17729906
申请日：2022-04-26
申请人： SHIMADZU CORPORATION
发明人： Yuichiro FUJITA , Akira NODA , Yusuke TAMAI , Yoshihiro YAMADA
摘要： An analysis method for analyzing a sample includes a first step of acquiring measurement data including a first signal based on the sample and a second signal based on noise added to the first signal as a result of analysis of the sample, a second step of assuming a shape representing the first signal and a shape representing the second signal and modeling the measurement data using Bayesian inference, and a third step of estimating a probability distribution of characteristics of the sample based on the modeled measurement data.
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公开(公告)号：US20140303903A1
公开(公告)日：2014-10-09
申请号：US14177302
申请日：2014-02-11
申请人： SHIMADZU CORPORATION
发明人： Yuichiro FUJITA , Shigeki KAJIHARA
IPC分类号： H01J49/00
CPC分类号： H01J49/0036 , G01N30/72 , G01N30/86 , G01N30/8675
摘要： Even when only mass spectra wherein the reproducibility of peak intensities is low are obtained in a mass spectrometry apparatus using, for example, a MALDI ion source, the correction of shifts in retention time using TICs for a plurality of specimens is performed with good precision. For each mass spectrum, variable scaling is executed which combines such first scaling as to equalize the extent of variations in signal intensity values in one mass spectrum, among different mass spectra, and second scaling for performing weighting according to relative variations in signal intensity values for each mass spectrum (S3). The signal intensity values after the scaling are added to obtain a total signal intensity value for one measurement time point (S4). From a plurality of total signal intensity values thus obtained, a TIC is created (S6). Using these TICs, RT alignment is executed (S8). Thus, the similarity in TIC waveforms increases, and RT alignment can be suitably performed.
摘要翻译： 即使在使用例如MALDI离子源的质谱装置中仅获得其峰值强度的再现性低的质谱也能够以高精度进行使用多个试样的TIC的保留时间偏移的校正。 对于每个质谱，执行可变缩放，其组合了这样的第一缩放比例，以在不同质谱中均衡一个质谱中的信号强度值的变化程度，以及根据信号强度值的相对变化执行加权的第二缩放 每个质谱（S3）。 添加缩放后的信号强度值，以获得一个测量时间点的总信号强度值（S4）。 从如此获得的多个总信号强度值中，创建TIC（S6）。 使用这些TIC，执行RT对齐（S8）。 因此，TIC波形的相似度增加，可以适当地进行RT对准。
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公开(公告)号：US20230132326A1
公开(公告)日：2023-04-27
申请号：US17951553
申请日：2022-09-23
申请人： SHIMADZU CORPORATION
摘要： A data processing method for creating simulation data of a three-dimensional chromatogram for a sample containing a plurality of components. The data processing method includes a data preparing step of preparing chromatogram data and spectrum data of each of a plurality of the components, a parameter determining step of determining a parameter including a ratio of concentration of a plurality of the components in the sample to each other and separation degree of peaks of a plurality of the components on a chromatogram from each other, a data adjusting step of adjusting a peak area and a peak position of chromatogram data of each of a plurality of the components based on the parameter determined in the parameter determining step, and a matrix product step of calculating matrix product of a spectrum data group including spectrum data of each of a plurality of the components and a chromatogram data group including chromatogram data of each of a plurality of the components adjusted in the data adjusting step, and creating simulation data of a three-dimensional chromatogram for the sample based on a result of the calculation.
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公开(公告)号：US20230110970A1
公开(公告)日：2023-04-13
申请号：US17894611
申请日：2022-08-24
申请人： SHIMADZU CORPORATION
发明人： Akira NISHIO , Yuichiro FUJITA
IPC分类号： G01N30/86
摘要： A first analysis step of acquiring a three-dimensional chromatogram of at least one sample by executing, for the sample, first chromatography analysis using a photodiode array under a condition that a plurality of components contained in the sample can be separated from each other, and extracting spectrum data of each of a plurality of the components contained in the sample from the three-dimensional chromatogram of the sample, a second analysis step of executing second chromatography analysis using a photodiode array on another sample whose main component is the same as that of the sample under a condition that a three-dimensional chromatogram can be obtained in a shorter time than the first chromatography analysis to acquire a three-dimensional chromatogram of the another sample, and a peak separation step of acquiring peak separated data for the another sample in which peaks of a plurality of components contained in the another sample are separated from each other are included by applying peak separation processing based on the spectrum data extracted in the first analysis step to the three-dimensional chromatogram of the another sample acquired in the second analysis step.
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公开(公告)号：US20230324350A1
公开(公告)日：2023-10-12
申请号：US18111691
申请日：2023-02-20
申请人： SHIMADZU CORPORATION
发明人： Yuichiro FUJITA , Akira NISHIO
IPC分类号： G01N30/86
CPC分类号： G01N30/8631 , G01N30/8693
摘要： A data processing system includes an original data storage part (2) that stores original data of a three-dimensional chromatogram including chromatogram data and a spectrum acquired by chromatography analysis, an arithmetic processor (4) configured to execute peak estimation processing of estimating peaks included in a peak waveform portion of the original data stored in the original data storage part by repeating a component estimation step of estimating a three-dimensional chromatogram of one peak component included in the peak waveform portion until synthesis data obtained by synthesizing three-dimensional chromatograms of all estimated peak components of which three-dimensional chromatograms are estimated in the component estimation step approximates the original data, and a maximum number storage part (6) that stores a maximum number of the estimated peak components. The arithmetic processor (4) is configured to end the peak estimation processing regardless of situation of an approximation of the synthesized data with respect to the original data when the number of the estimated peak components reaches the maximum number.
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公开(公告)号：US20230112812A1
公开(公告)日：2023-04-13
申请号：US17894252
申请日：2022-08-24
申请人： SHIMADZU CORPORATION
发明人： Yuichiro FUJITA , Akira NISHIO
IPC分类号： G01N30/86
摘要： A data processing method for separating peaks of a plurality of components overlapping on a chromatogram from each other using actual data of a three-dimensional chromatogram including a chromatogram and a spectrum acquired by chromatographic analysis on a sample. The data processing method includes an adjustment target peak acquisition step of obtaining a plurality of adjustment target peaks by applying, to the chromatogram, a peak model function prepared in advance to approximate a waveform of the chromatogram, and an adjustment target peak adjustment step of setting a plurality of the adjustment target peaks obtained in the adjustment target peak acquisition step as initial values before adjustment, and repeating adjustment of the adjustment target peaks until pseudo data of a three-dimensional chromatogram on the sample obtained by combining the adjustment target peaks after adjustment is similar to the actual data.
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