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1. 发明申请

US20150228464A1 Systems and Methods for Utilizing Accurate Mass Information for Elemental Composition Determination 审中-公开
标题翻译：用于元素组成确定的精确质量信息的系统和方法
公开(公告)号：US20150228464A1
公开(公告)日：2015-08-13
申请号：US14617805
申请日：2015-02-09
申请人： DH TECHNOLOGIES DEVELOPMENT PTE. LTD.
发明人： Eva Duchoslav , Ronald F. Bonner , Lyle Burton
IPC分类号： H01J49/00
CPC分类号： H01J49/004 , H01J49/0036
摘要： A precursor ion spectrum and one or more product ion spectra are received from a tandem mass spectrometer that analyzes a compound. For a selected precursor ion peak in the precursor ion spectrum, mass differences are calculated between other peaks and one or more limitations on the number of elements in the selected precursor ion are generated. For a precursor ion peak, a product ion spectrum is located from the one or more product ion spectra. For a selected product ion peak in the product ion spectrum, mass differences between other peaks are calculated and one or more limitations on the number of elements in the selected product ion are generated. Limitations on the number of elements from the precursor ion and the product ions are combined. One or more elemental compositions are generated from a mass of the selected precursor ion peak and the combined limitations.
摘要翻译：从分析化合物的串联质谱仪接收前体离子谱和一个或多个产物离子光谱。对于前体离子谱中所选择的前体离子峰，在其它峰之间计算质量差异，并且对所选择的前体离子中的元素数量产生一个或多个限制。对于前体离子峰，产物离子光谱位于一个或多个产物离子光谱上。对于产物离子谱中的选定产物离子峰，计算其它峰之间的质量差，并且产生对所选产物离子中元素数量的一个或多个限制。来自前体离子和产物离子的元素数目的限制被组合。从所选择的前体离子峰的质量和组合的限制产生一种或多种元素组合物。

2. 发明授权

US10395908B2 Method for converting mass spectral libraries into accurate mass spectral libraries 有权
公开(公告)号：US10395908B2
公开(公告)日：2019-08-27
申请号：US15310845
申请日：2015-05-07
申请人： DH Technologies Development Pte. Ltd.
发明人： Eva Duchoslav , Lyle Lorrence Burton , Ronald F. Bonner
IPC分类号： H01J49/00 , G16C20/90
摘要： At least one product ion mass spectrum produced by a tandem mass spectrometer is received. A chemical structure of a compound that corresponds to the at least one product ion mass spectrum is received. One or more elemental compositions are assigned to at least one peak in the at least one product ion spectrum based on the chemical structure using the processor. At least one elemental composition of the one or more assigned elemental compositions is selected for the at least one peak using the processor. The mass of the at least one peak is converted to the mass of the selected at least one elemental composition using the processor, producing a product ion mass spectrum with higher mass accuracy.

3. 发明申请

US20180190480A1 Method for Proposal of Compound Analog Structures Using Accurate Product Ion Spectra 审中-公开
公开(公告)号：US20180190480A1
公开(公告)日：2018-07-05
申请号：US15851823
申请日：2017-12-22
申请人： DH TECHNOLOGIES DEVELOPMENT PTE. LTD.
发明人： Eva Duchoslav , Pui Yee Iris Shek , Alina Dindyal-Popescu
IPC分类号： H01J49/00 , G01N33/50
CPC分类号： H01J49/0036 , G01N33/50 , G01N33/94 , G01N2560/00 , G16C20/20 , G16C99/00 , H01J49/004
摘要： A metabolized product ion spectrum is produced for a metabolized version of a known compound using tandem mass spectrometry. Metabolized structures are inferred from the metabolized product ion spectrum. An unmetabolized product ion spectrum is received for an unmetabolized version of the known compound and unmetabolized structures are inferred from the unmetabolized product ion spectrum. Each of the metabolized structures is compared to the unmetabolized structures, producing matched and unmatched structures. For each unmatched structure, a biotransformation repository is searched for modifications and each unmatched structure and the modifications found are again compared to the unmetabolized structures, producing modified matched structures. For each atomic index of the known compound, an unmodified specificity is calculated from the matched structures, a modified intensity specificity is calculated from the modified matched structures, and a score is calculated from the specificities. Atomic indices with the highest score are identified as sites of modification.

4. 发明授权

US10825669B2 Method for proposal of compound analog structures using accurate product ion spectra 有权
公开(公告)号：US10825669B2
公开(公告)日：2020-11-03
申请号：US15851823
申请日：2017-12-22
申请人： DH TECHNOLOGIES DEVELOPMENT PTE. LTD.
发明人： Eva Duchoslav , Pui Yee Iris Shek , Alina Dindyal-Popescu
IPC分类号： H01J49/00 , G01N33/50 , G01N33/94 , G16C99/00 , G16C20/20
摘要： A metabolized product ion spectrum is produced for a metabolized version of a known compound using tandem mass spectrometry. Metabolized structures are inferred from the metabolized product ion spectrum. An unmetabolized product ion spectrum is received for an unmetabolized version of the known compound and unmetabolized structures are inferred from the unmetabolized product ion spectrum. Each of the metabolized structures is compared to the unmetabolized structures, producing matched and unmatched structures. For each unmatched structure, a biotransformation repository is searched for modifications and each unmatched structure and the modifications found are again compared to the unmetabolized structures, producing modified matched structures. For each atomic index of the known compound, an unmodified specificity is calculated from the matched structures, a modified intensity specificity is calculated from the modified matched structures, and a score is calculated from the specificities. Atomic indices with the highest score are identified as sites of modification.

5. 发明授权

US10309930B2 Dynamic orthogonal analysis method 有权
公开(公告)号：US10309930B2
公开(公告)日：2019-06-04
申请号：US15516387
申请日：2015-09-21
申请人： DH Technologies Development Pte. Ltd.
发明人： John Lawrence Campbell , Eva Duchoslav , Yves Le Blanc , David M. Cox
IPC分类号： H01J49/26 , G01N27/62 , H01J49/00
摘要： Systems and methods are provided for providing a DMS precursor ion survey scan. An ion source configured to receive a sample is instructed to ionize the sample using a processor. A DMS device configured to receive ions from the ion source is instructed to separate precursor ions received from the ion source and transmit precursor ions using two or more CoVs using the processor. A mass analyzer configured to receive transmitted precursor ions from the DMS device is instructed to measure the m/z intensities of the transmitted precursor ions across an m/z range at each CoV of the two or more CoVs using the processor. The measured m/z intensities of the transmitted precursor ions received from the mass analyzer are stored as a function of m/z value and CoV using the processor. This produces a stored two-dimensional mapping of m/z intensities of the precursor ions of the sample.

6. 发明申请

US20180033598A1 Lipid Screening Platform Allowing a Complete Solution for Lipidomics Research 审中-公开
公开(公告)号：US20180033598A1
公开(公告)日：2018-02-01
申请号：US15549147
申请日：2016-02-05
申请人： DH Technologies Development Pte. Ltd.
发明人： Baljit K. Ubhi , Alexandria Connor , Eva Duchoslav , Leo Wang , Paul Baker , Steven Watkins
IPC分类号： H01J49/00
CPC分类号： H01J49/0045 , G01N30/7233 , G01N33/92 , G01N2560/00 , H01J49/004
摘要： Known lipid molecules of a matrix are grouped into lipid classes and the lipid classes are further grouped into a pass-through group and a mobility separation group based on isobaric interferences. A separation system separates known lipid molecules from a matrix sample and an ion source ionizes the matrix sample. Two injections are performed. For the first injection a DMS device is put into passive mode, and for the second injection the DMS device is used to resolve isobaric interferences. A tandem mass spectrometer performs MRM scans of the pass-through group for the first injection and MRM scans of the mobility separation group for the second injection. A processor quantitates each lipid molecule in the matrix sample by comparing the MRM intensity values obtained for the first and second injections to MRM intensity and concentration values for known standards of the known lipid molecules of the matrix.

7. 发明申请

US20170248548A1 Dynamic Orthogonal Analysis Method 审中-公开
公开(公告)号：US20170248548A1
公开(公告)日：2017-08-31
申请号：US15516387
申请日：2015-09-21
申请人： DH Technologies Development Pte. Ltd.
发明人： John Lawrence Campbell , Eva Duchoslav , Yves Le Blanc , David M. Cox
IPC分类号： G01N27/62
CPC分类号： G01N27/624 , H01J49/0031 , H01J49/0036 , H01J49/004 , H01J49/0045
摘要： Systems and methods are provided for providing a DMS precursor ion survey scan. An ion source configured to receive a sample is instructed to ionize the sample using a processor. A DMS device configured to receive ions from the ion source is instructed to separate precursor ions received from the ion source and transmit precursor ions using two or more CoVs using the processor. A mass analyzer configured to receive transmitted precursor ions from the DMS device is instructed to measure the m/z intensities of the transmitted precursor ions across an m/z range at each CoV of the two or more CoVs using the processor. The measured m/z intensities of the transmitted precursor ions received from the mass analyzer are stored as a function of m/z value and CoV using the processor. This produces a stored two-dimensional mapping of m/z intensities of the precursor ions of the sample.

8. 发明申请

US20170092476A1 Method for Converting Mass Spectral Libraries into Accurate Mass Spectral Libraries 审中-公开
公开(公告)号：US20170092476A1
公开(公告)日：2017-03-30
申请号：US15310845
申请日：2015-05-07
申请人： DH Technologies Development Pte. Ltd.
发明人： Eva Duchoslav , Lyle Lorrence Burton , Ronald F. Bonner
IPC分类号： H01J49/00 , G06F19/00
CPC分类号： H01J49/0036 , G16C20/90 , H01J49/004
摘要： At least one product ion mass spectrum produced by a tandem mass spectrometer is received. A chemical structure of a compound that corresponds to the at least one product ion mass spectrum is received. One or more elemental compositions are assigned to at least one peak in the at least one product ion spectrum based on the chemical structure using the processor. At least one elemental composition of the one or more assigned elemental compositions is selected for the at least one peak using the processor. The mass of the at least one peak is converted to the mass of the selected at least one elemental composition using the processor, producing a product ion mass spectrum with higher mass accuracy.

9. 发明申请

US20220187260A1 Agnostic Compound Elution Determination 有权
公开(公告)号：US20220187260A1
公开(公告)日：2022-06-16
申请号：US17593349
申请日：2020-03-10
申请人： DH TECHNOLOGIES DEVELOPMENT PTE. LTD.
发明人： Nic G. Bloomfield , Lyle Lorrence Burton , John Lawrence Campbell , David M. Cox , Eva Duchoslav , Adam San-Ho Lau
IPC分类号： G01N30/86 , H01J49/16 , H01J49/00 , H01J49/04 , H01J49/42 , H01J49/44 , G01N30/72
摘要： Each of one or more unknown compounds are separated from a sample over a separation time period. Separated compounds are ionized, producing one or more compound precursor ions for each of the unknown compounds and a plurality of background precursor ions. A precursor ion mass spectrum is measured for the combined compound and background precursor ions at each time step of a plurality of time steps spread across the separation time period, producing a plurality of precursor ion mass spectra. One or more background precursor ions are selected from the plurality of precursor ion mass spectra that have a resolving power in a range below a threshold expected resolving power. A separation time is detected for an unknown compound when a decrease in an intensity measurement of the selected background precursor ions over a time period exceeds a threshold decrease in intensity with respect to time.

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