公开(公告)号：US20210262957A1

公开(公告)日：2021-08-26

申请号：US17248591

申请日：2021-01-29

申请人： Bruker BioSpin GmbH

发明人： Christian Fischer ,  Michael Bernstein ,  Michael Erich Wilhelm Fey ,  Ian Michael Clegg

IPC分类号： G01N24/08

摘要： A system, method and computer program product for detecting indicators for structural changes of NMR active test molecules in a test sample, or indicators for structural changes of the environment of said test molecules in relation to a reference molecule. Initial local similarity values are obtained, using a similarity function and representing a local similarity between a reference spectrum and a test spectrum within corresponding similarity regions (SRR, SRT). The initial local similarity values represent a similarity map (SM1) in which contours of a first shape type are indicators (I1) for structural changes of the test molecule, and in which contours of a second shape type are indicators (I2) for structural changes of the environment of said test molecule in relation to the reference molecule.

公开(公告)号：US10578694B2

公开(公告)日：2020-03-03

申请号：US16444519

申请日：2019-06-18

申请人： Bruker BioSpin GmbH

发明人： Christian Fischer ,  Markus Lang ,  Martin Wyser ,  Klaus Peter Neidig ,  Michael Erich Wilhelm Fey

IPC分类号： G01R33/46 ,  G01R33/54

摘要： Systems and methods for improved NMR signal detection are described. The system receives NMR signal data produced by a sample over time in response to an excitation pulse and selects a predefined system function for application to the NMR signal data for systematic variation of signal properties The system function has a different influence on NMR signal components than on noise components of the sampled signal and has a variation parameter to control the systematic variation. A plurality of variation parameter values is provided with differing values to influence broad NMR signals as well as weak NMR signals. The system generates for each variation parameter value a corresponding intermediate data set by applying the system function with the respective variation parameter value to the NMR signal data. Further, from each intermediate data set, a respective base value centered spectrum is generated in the frequency-domain.

公开(公告)号：US20190391219A1

公开(公告)日：2019-12-26

申请号：US16444519

申请日：2019-06-18

申请人： Bruker BioSpin GmbH

发明人： Christian Fischer ,  Markus Lang ,  Martin Wyser ,  Klaus Peter Neidig ,  Michael Erich Wilhelm Fey

IPC分类号： G01R33/46 ,  G01R33/54

摘要： Systems and methods for improved NMR signal detection are described. The system receives NMR signal data produced by a sample over time in response to an excitation pulse and selects a predefined system function for application to the NMR signal data for systematic variation of signal properties The system function has a different influence on NMR signal components than on noise components of the sampled signal and has a variation parameter to control the systematic variation. A plurality of variation parameter values is provided with differing values to influence broad NMR signals as well as weak NMR signals. The system generates for each variation parameter value a corresponding intermediate data set by applying the system function with the respective variation parameter value to the NMR signal data. Further, from each intermediate data set, a respective base value centered spectrum is generated in the frequency-domain.

公开(公告)号：US11821863B2

公开(公告)日：2023-11-21

申请号：US17248591

申请日：2021-01-29

申请人： Bruker BioSpin GmbH

发明人： Christian Fischer ,  Michael Bernstein ,  Michael Erich Wilhelm Fey ,  Ian Michael Clegg

IPC分类号： G01N24/08

CPC分类号： G01N24/087

摘要： A system, method and computer program product for detecting indicators for structural changes of NMR active test molecules in a test sample, or indicators for structural changes of the environment of said test molecules in relation to a reference molecule. Initial local similarity values are obtained, using a similarity function and representing a local similarity between a reference spectrum and a test spectrum within corresponding similarity regions (SRR, SRT). The initial local similarity values represent a similarity map (SM1) in which contours of a first shape type are indicators (I1) for structural changes of the test molecule, and in which contours of a second shape type are indicators (I2) for structural changes of the environment of said test molecule in relation to the reference molecule.

公开(公告)号：US10330613B2

公开(公告)日：2019-06-25

申请号：US15297637

申请日：2016-10-19

申请人： Bruker BioSpin GmbH

发明人： Christian Fischer ,  Carsten Kuhl ,  Kimberly Colson

IPC分类号： G01N24/08 ,  G01R33/46

摘要： A spectroscopic method for calculating a limit of quantification and a relative error includes: 1. selecting an error function F(C); 2. providing a blank spectrum; 3. recording a reference spectrum with a signal content of the substance being investigated; 4. determining start concentrations; 5.a. multiplying the reference spectrum with the signal content of the substance by a factor; 5.b. adding the resulting spectrum to the blank spectrum and determining the corresponding concentration of the substance and calculating the corresponding relative error; 6. iteratively adapting parameters of the selected error function F(C): recording a measurement spectrum of the test sample and determining the concentration of the substance being investigated using 5.b. and comparing with the calculated limit of quantification and calculating the relative error by applying the error function from step 6.

公开(公告)号：US20150247813A1

公开(公告)日：2015-09-03

申请号：US14625667

申请日：2015-02-19

申请人： Bruker BioSpin GmbH

发明人： Christian Fischer

IPC分类号： G01N24/08 ,  G01N21/27

CPC分类号： G01N24/08 ,  G01N21/27 ,  G01N21/274 ,  G01N21/35 ,  G01N2201/12 ,  G01R33/46

摘要： A method for determining the concentration of a substance in a sample (91) calculates a plurality of intermediate spectra (ZW1, ZW2) from a measured reference spectrum (RS) of the substance. For calculating the intermediate spectra (ZW1, ZW2), the following individual steps are applied to the reference spectrum (RS): shifting the position in accordance with a shift parameter; multiplication with an amplitude factor; and convolution with a system function in accordance with a line broadening parameter. The shift parameter, the amplitude factor and the line broadening parameter are changed within the scope of an optimization algorithm that iteratively optimizes the correspondence between the intermediate spectra (ZW1, ZW2) and the measured spectrum (GS). A simplified method for determining the concentration of a substance in a sample is thereby provided with which the involvement of an expert in spectral analysis is not necessarily required.

摘要翻译： 用于确定样品（91）中物质浓度的方法根据物质的测量参考光谱（RS）计算多个中间光谱（ZW1，ZW2）。 为了计算中间光谱（ZW1，ZW2），将以下各个步骤应用于参考光谱（RS）：根据偏移参数移动位置; 乘以幅度因子; 并根据线展宽参数卷积系统功能。 在优化算法的范围内，移位参数，振幅因子和线宽变化参数进行了改变，迭代优化了中间光谱（ZW1，ZW2）和测量光谱（GS）之间的对应关系。 因此，提供了用于确定样品中物质浓度的简化方法，其不一定需要专家参与光谱分析。