CN104025249B - 针对滞留时间确定或确认的视窗化质谱分析数据的使用 - Google Patents

针对滞留时间确定或确认的视窗化质谱分析数据的使用 Download PDF

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CN104025249B
CN104025249B CN201280064280.1A CN201280064280A CN104025249B CN 104025249 B CN104025249 B CN 104025249B CN 201280064280 A CN201280064280 A CN 201280064280A CN 104025249 B CN104025249 B CN 104025249B
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mass
time intervals
peaks
spectra
fragment ions
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CN104025249A (zh
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斯蒂芬·A·泰特
约翰·R·伯顿
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DH Technologies Development Pte Ltd
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    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N30/86—Signal analysis
    • G01N30/8624—Detection of slopes or peaks; baseline correction
    • G01N30/8631—Peaks
    • G01N30/8634—Peak quality criteria
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N30/62—Detectors specially adapted therefor
    • G01N30/72—Mass spectrometers
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/20—Identification of molecular entities, parts thereof or of chemical compositions
    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/0027—Methods for using particle spectrometers
    • H01J49/0031—Step by step routines describing the use of the apparatus
    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/0027—Methods for using particle spectrometers
    • H01J49/0036—Step by step routines describing the handling of the data generated during a measurement
    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/004—Combinations of spectrometers, tandem spectrometers, e.g. MS/MS, MSn
    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/004—Combinations of spectrometers, tandem spectrometers, e.g. MS/MS, MSn
    • H01J49/0045—Combinations of spectrometers, tandem spectrometers, e.g. MS/MS, MSn characterised by the fragmentation or other specific reaction
    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/26—Mass spectrometers or separator tubes

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  • Chemical & Material Sciences (AREA)
  • Analytical Chemistry (AREA)
  • Physics & Mathematics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Theoretical Computer Science (AREA)
  • Computing Systems (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Pathology (AREA)
  • Biochemistry (AREA)
  • General Health & Medical Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Immunology (AREA)
  • General Physics & Mathematics (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Quality & Reliability (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)
  • Electron Tubes For Measurement (AREA)
CN201280064280.1A 2011-12-29 2012-12-15 针对滞留时间确定或确认的视窗化质谱分析数据的使用 Active CN104025249B (zh)

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US201161581423P 2011-12-29 2011-12-29
US61/581,423 2011-12-29
PCT/IB2012/002723 WO2013098618A1 (en) 2011-12-29 2012-12-15 Use of windowed mass spectrometry data for retention time determination or confirmation

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CN201611153278.8A Active CN107066789B (zh) 2011-12-29 2012-12-15 针对滞留时间确定或确认的视窗化质谱分析数据的使用

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US (2) US9343276B2 (https=)
EP (1) EP2798664B1 (https=)
JP (2) JP2015503746A (https=)
KR (1) KR102044211B1 (https=)
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WO2016075565A1 (en) * 2014-11-13 2016-05-19 Dh Technologies Development Pte. Ltd. Determining the identity of modified compounds
CN107209156B (zh) * 2015-02-05 2020-06-09 Dh科技发展私人贸易有限公司 经由曲线减法检测基于质谱的相似性
JP6748085B2 (ja) * 2015-02-05 2020-08-26 ディーエイチ テクノロジーズ デベロップメント プライベート リミテッド 干渉検出および着目ピークのデコンボルーション
EP3268980A1 (en) * 2015-03-11 2018-01-17 DH Technologies Development Pte. Ltd. Method of increasing quality of tandem mass spectra
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US11378561B2 (en) 2016-08-10 2022-07-05 Dh Technologies Development Pte. Ltd. Automated spectral library retention time correction
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US11474087B2 (en) * 2016-12-20 2022-10-18 Dh Technologies Development Pte. Ltd. Automated expected retention time and optimal expected retention time window detection
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US12181452B2 (en) 2017-09-18 2024-12-31 Waters Technologies Corporation Use of vapor deposition coated flow paths for improved chromatography of metal interacting analytes
US11709155B2 (en) 2017-09-18 2023-07-25 Waters Technologies Corporation Use of vapor deposition coated flow paths for improved chromatography of metal interacting analytes
US12180581B2 (en) 2017-09-18 2024-12-31 Waters Technologies Corporation Use of vapor deposition coated flow paths for improved chromatography of metal interacting analytes
US11709156B2 (en) 2017-09-18 2023-07-25 Waters Technologies Corporation Use of vapor deposition coated flow paths for improved analytical analysis
CN111758146A (zh) * 2018-01-17 2020-10-09 Dh科技发展私人贸易有限公司 用于提高msms置信度的dm-swath获取
JP7386234B2 (ja) * 2018-08-31 2023-11-24 ディーエイチ テクノロジーズ デベロップメント プライベート リミテッド 複合試料内の関連化合物の同定およびスコア化
CN113574629B (zh) * 2019-03-22 2024-09-24 Dh科技发展私人贸易有限公司 不可知化合物洗脱测定
US12148604B2 (en) * 2019-04-22 2024-11-19 Amit, Inc. Method for generating data set for training a prediction model and apparatus comprising the prediciton model
CN113631920B (zh) 2019-05-31 2024-04-26 Dh科技发展私人贸易有限公司 用于前体推理的扫描带数据和概率框架的实时编码的方法
EP3840014A1 (en) * 2019-12-17 2021-06-23 F. Hoffmann-La Roche AG Automated method for maintaining a clinical diagnostics system
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EP4154296A1 (en) * 2020-05-22 2023-03-29 DH Technologies Development Pte. Ltd. Simplification of method or system using scout mrm
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Publication number Publication date
CN107066789A (zh) 2017-08-18
KR102044211B1 (ko) 2019-11-13
EP2798664A4 (en) 2015-08-26
KR20140119037A (ko) 2014-10-08
CN104025249A (zh) 2014-09-03
JP6494588B2 (ja) 2019-04-03
EP2798664B1 (en) 2020-10-28
JP2017044708A (ja) 2017-03-02
US20160231295A1 (en) 2016-08-11
US20140332681A1 (en) 2014-11-13
CN107066789B (zh) 2020-08-04
WO2013098618A1 (en) 2013-07-04
CA2862255A1 (en) 2013-07-04
JP2015503746A (ja) 2015-02-02
US9791424B2 (en) 2017-10-17
US9343276B2 (en) 2016-05-17
EP2798664A1 (en) 2014-11-05

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