ES2843478T5 - Sistemas, métodos y medio legible por ordenador para determinar la composición de constituyentes químicos en una mezcla compleja - Google Patents

Sistemas, métodos y medio legible por ordenador para determinar la composición de constituyentes químicos en una mezcla compleja Download PDF

Info

Publication number
ES2843478T5
ES2843478T5 ES09702007T ES09702007T ES2843478T5 ES 2843478 T5 ES2843478 T5 ES 2843478T5 ES 09702007 T ES09702007 T ES 09702007T ES 09702007 T ES09702007 T ES 09702007T ES 2843478 T5 ES2843478 T5 ES 2843478T5
Authority
ES
Spain
Prior art keywords
information
peak
data
chemical
library
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Active
Application number
ES09702007T
Other languages
English (en)
Spanish (es)
Other versions
ES2843478T3 (es
Inventor
K Eric Milgram
Thomas Barrett
Anne Evans
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Metabolon Inc
Original Assignee
Metabolon Inc
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Family has litigation
First worldwide family litigation filed litigation Critical https://patents.darts-ip.com/?family=40849831&utm_source=google_patent&utm_medium=platform_link&utm_campaign=public_patent_search&patent=ES2843478(T5) "Global patent litigation dataset” by Darts-ip is licensed under a Creative Commons Attribution 4.0 International License.
Application filed by Metabolon Inc filed Critical Metabolon Inc
Publication of ES2843478T3 publication Critical patent/ES2843478T3/es
Application granted granted Critical
Publication of ES2843478T5 publication Critical patent/ES2843478T5/es
Active legal-status Critical Current
Anticipated expiration legal-status Critical

Links

Classifications

    • 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
    • G01N30/8675—Evaluation, i.e. decoding of the signal into analytical information
    • 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
    • G01N30/8651—Recording, data aquisition, archiving and storage
    • 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
    • G01N30/8665—Signal analysis for calibrating the measuring apparatus
    • 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
    • H01J49/0036—Step by step routines describing the handling of the data generated during a measurement
    • 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
    • G01N30/7233—Mass spectrometers interfaced to liquid or supercritical fluid chromatograph

Landscapes

  • Chemical & Material Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Analytical Chemistry (AREA)
  • Immunology (AREA)
  • General Physics & Mathematics (AREA)
  • Pathology (AREA)
  • General Health & Medical Sciences (AREA)
  • Biochemistry (AREA)
  • Health & Medical Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Theoretical Computer Science (AREA)
  • Computing Systems (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Library & Information Science (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)
  • Electron Tubes For Measurement (AREA)
ES09702007T 2008-01-16 2009-01-15 Sistemas, métodos y medio legible por ordenador para determinar la composición de constituyentes químicos en una mezcla compleja Active ES2843478T5 (es)

Applications Claiming Priority (4)

Application Number Priority Date Filing Date Title
US2150808P 2008-01-16 2008-01-16
US11486908P 2008-11-14 2008-11-14
US12/327,758 US7884318B2 (en) 2008-01-16 2008-12-03 Systems, methods, and computer-readable medium for determining composition of chemical constituents in a complex mixture
PCT/US2009/031168 WO2009091933A2 (en) 2008-01-16 2009-01-15 Systems, methods, and computer-readable medium for determining composition of chemical constituents in a complex mixture

Publications (2)

Publication Number Publication Date
ES2843478T3 ES2843478T3 (es) 2021-07-19
ES2843478T5 true ES2843478T5 (es) 2024-06-19

Family

ID=40849831

Family Applications (1)

Application Number Title Priority Date Filing Date
ES09702007T Active ES2843478T5 (es) 2008-01-16 2009-01-15 Sistemas, métodos y medio legible por ordenador para determinar la composición de constituyentes químicos en una mezcla compleja

Country Status (7)

Country Link
US (1) US7884318B2 (https=)
EP (1) EP2235523B2 (https=)
JP (1) JP5512546B2 (https=)
CN (1) CN101971019B (https=)
CA (1) CA2712455C (https=)
ES (1) ES2843478T5 (https=)
WO (1) WO2009091933A2 (https=)

Families Citing this family (70)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US7960691B2 (en) * 2006-06-13 2011-06-14 Kyoto University Second ion mass spectrometry method and imaging method
US7884318B2 (en) 2008-01-16 2011-02-08 Metabolon, Inc. Systems, methods, and computer-readable medium for determining composition of chemical constituents in a complex mixture
WO2009146345A1 (en) * 2008-05-29 2009-12-03 Waters Technologies Corporation Techniques for performing retention-time matching of precursor and product ions and for constructing precursor and product ion spectra
US8426806B2 (en) * 2009-12-21 2013-04-23 California Institute Of Technology Differential mobility spectrometer with spatial ion detector and methods related thereto
GB201019337D0 (en) * 2010-11-16 2010-12-29 Micromass Ltd Controlling hydrogen-deuterium exchange on a spectrum by spectrum basis
DE102012102875B4 (de) * 2011-04-04 2024-04-18 Wisconsin Alumni Research Foundation Vorläuferauswahl mit einem Artificial-Intelligence-Algorithmus erhöht Abdeckung und Reproduzierbarkeit von proteomischen Proben
EP2726636B1 (en) * 2011-07-01 2018-01-03 Metabolon, Inc. Identity elucidation of unknown metabolites
EP2739968A4 (en) * 2011-08-05 2015-04-15 Smiths Detection Inc Chemical identification using a chromatography retention index
JP6148491B2 (ja) * 2012-02-16 2017-06-14 株式会社ニイタカ 分析方法、ライブラリーの作成方法、及び、分析装置
JP5821767B2 (ja) * 2012-04-20 2015-11-24 株式会社島津製作所 クロマトグラフタンデム四重極型質量分析装置
JP6115288B2 (ja) * 2012-04-27 2017-04-19 株式会社島津製作所 質量分析におけるピーク検出方法及びそのシステム
CN102663136A (zh) * 2012-05-04 2012-09-12 中国科学院新疆理化技术研究所 一种用于天然产物化合物波谱数据解析的方法
EP2741224A1 (en) * 2012-11-20 2014-06-11 Thermo Finnigan LLC Methods for generating local mass spectral libraries for interpreting multiplexed mass spectra
DE102012112242C5 (de) 2012-12-13 2021-07-29 Labor Berlin - Charité Vivantes GmbH Analyseverfahren für die Analyse von Substanzgemischen
US10615017B2 (en) * 2013-03-26 2020-04-07 Shimadzu Corporation Mass spectrometer
GB201306868D0 (en) * 2013-04-15 2013-05-29 Micromass Ltd A method of screening samples
JP5997650B2 (ja) 2013-04-15 2016-09-28 株式会社日立ハイテクノロジーズ 分析システム
MX2016000293A (es) 2013-07-09 2016-06-21 Stemina Biomarker Discovery Inc Biomarcadores del trastrono del espectro autista.
JP6127790B2 (ja) * 2013-07-12 2017-05-17 株式会社島津製作所 液体クロマトグラフ用制御装置および制御方法
US10697946B2 (en) * 2013-07-29 2020-06-30 Shimadzu Corporation Data processing system and data processing method for chromatograph
KR101566999B1 (ko) 2013-07-30 2015-11-06 주식회사 엘지화학 혼합물의 물리화학적 특성을 대표하는 구성물질 선택 방법 및 이를 이용한 시스템
US9482655B2 (en) * 2013-12-19 2016-11-01 Morpho Detection, Llc System and method for using additives with isotopic patterns to enhance the specificity of a spectrometer
AU2015231494A1 (en) * 2014-03-17 2016-09-01 MLS ACQ, Inc. D/B/A MAX Analyical Technologies Process and system for rapid sample analysis
CN103995042B (zh) * 2014-03-28 2016-09-28 深圳华大基因研究院 一种建立蛋白样品swath离子库的方法
EP3805756A1 (en) 2014-04-08 2021-04-14 Metabolon, Inc. Small molecule biochemical profiling of individual subjects for disease diagnosis and health assessment
JP6538083B2 (ja) * 2014-05-30 2019-07-03 メタボロン，インコーポレイテッド 複数のサンプル処理における複雑な混合物の小分子成分を分析するための方法、並びに関連する装置及びコンピュータプログラム製品
EP3270153B1 (en) * 2014-06-13 2019-07-24 Thermo Finnigan LLC Methods for operating a system comprising a mass spectrometer, ion mobility spectrometer and chromatograph
GB201500377D0 (en) * 2015-01-09 2015-02-25 Micromass Ltd Lock mass using chromatographic peaks
CN110718442B (zh) * 2015-01-23 2022-08-16 加州理工学院 整合的混合nems质谱测定法
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
CA2976052C (en) * 2015-02-06 2023-03-21 Metabolon, Inc. Diagnostic methods, therapeutic agents and uses thereof
EP3268980A1 (en) * 2015-03-11 2018-01-17 DH Technologies Development Pte. Ltd. Method of increasing quality of tandem mass spectra
CN104849382A (zh) * 2015-03-13 2015-08-19 中国科学院成都生物研究所 一种雷公藤中未知的倍半萜吡啶生物碱的快速分析方法
US10381108B2 (en) * 2015-09-16 2019-08-13 Charles Jianping Zhou Web search and information aggregation by way of molecular network
WO2017079384A1 (en) 2015-11-04 2017-05-11 Metabolon, Inc. Automated sample quality assessment
US10274440B2 (en) * 2016-06-22 2019-04-30 International Business Machines Corporation Method to facilitate investigation of chemical constituents in chemical analysis data
US10319574B2 (en) * 2016-08-22 2019-06-11 Highland Innovations Inc. Categorization data manipulation using a matrix-assisted laser desorption/ionization time-of-flight mass spectrometer
CN109661574B (zh) * 2016-09-01 2021-12-31 株式会社岛津制作所 质谱分析数据处理装置
EP3519831A1 (en) * 2016-09-27 2019-08-07 Waters Technologies Corporation Multiple attribute monitoring methodologies for complex samples
CN106442787B (zh) * 2016-09-30 2019-04-12 中国烟草总公司郑州烟草研究院 液相色谱保留指数的建立及其在化合物定性方面的应用
GB201617460D0 (en) 2016-10-14 2016-11-30 Micromass Uk Limited Combined gas chromatography vacuum ultra-violet detector with mass spectrometer or ion mobility spectrometer
CN110114667B (zh) 2016-12-23 2023-07-25 豪夫迈·罗氏有限公司 用于在分析系统中的过程期间标识试剂的方法
WO2018115237A1 (en) 2016-12-23 2018-06-28 Roche Diagnostics Gmbh Method for identifying a reagent during a process in an analysis system
JP7054399B2 (ja) * 2016-12-23 2022-04-13 エフ．ホフマン－ラ ロシュ アーゲー 分析系におけるプロセス中に試料同一性を追跡するための方法
US10319573B2 (en) 2017-01-26 2019-06-11 Protein Metrics Inc. Methods and apparatuses for determining the intact mass of large molecules from mass spectrographic data
US12400846B2 (en) 2017-08-01 2025-08-26 Protein Metrics, Llc Interactive analysis of mass spectrometry data including peak selection and dynamic labeling
US11626274B2 (en) 2017-08-01 2023-04-11 Protein Metrics, Llc Interactive analysis of mass spectrometry data including peak selection and dynamic labeling
US10546736B2 (en) 2017-08-01 2020-01-28 Protein Metrics Inc. Interactive analysis of mass spectrometry data including peak selection and dynamic labeling
WO2019050504A1 (en) 2017-09-05 2019-03-14 Sri International SYNTHETIC COMPOUNDS DISTINGUISHED BY MASS SPECTROMETRY, LIBRARIES AND ASSOCIATED METHODS
US12224169B2 (en) * 2017-09-29 2025-02-11 Protein Metrics, Llc Interactive analysis of mass spectrometry data
US10510521B2 (en) * 2017-09-29 2019-12-17 Protein Metrics Inc. Interactive analysis of mass spectrometry data
ES2982037T3 (es) 2017-12-15 2024-10-14 Metabolon Inc Método para analizar componentes de moléculas pequeñas de una mezcla compleja, y aparato asociado y producto de programa informático
WO2019211767A1 (en) * 2018-05-02 2019-11-07 Waters Technologies Corporation Methods for authenticating botanicals using a marker compound's related chromatographic profile and mass spectral profile jointly
GB2574269B (en) * 2018-06-01 2023-03-15 Waters Technologies Ireland Ltd Techniques for sample analysis using consensus libraries
US11640901B2 (en) 2018-09-05 2023-05-02 Protein Metrics, Llc Methods and apparatuses for deconvolution of mass spectrometry data
CN113287009A (zh) * 2018-11-21 2021-08-20 沃特世科技爱尔兰有限公司 用于评估分析仪器性能的技术
FR3092399A1 (fr) * 2019-02-01 2020-08-07 Total Raffinage Chimie Analyse de melanges complexes, notamment d’hydrocarbures, par traitement statistique de donnees spectrometriques
JP2022520071A (ja) * 2019-02-08 2022-03-28 タンベックス バイオファーマ ユーエスエー，インコーポレイティド バイオ医薬品分析用のデータ抽出
CN114127555B (zh) * 2019-03-15 2024-06-04 沃特世科技爱尔兰有限公司 目标化合物分析技术
JP2020180826A (ja) * 2019-04-24 2020-11-05 株式会社島津製作所 分析データ解析システム
US11346844B2 (en) 2019-04-26 2022-05-31 Protein Metrics Inc. Intact mass reconstruction from peptide level data and facilitated comparison with experimental intact observation
CN111089928A (zh) * 2020-01-16 2020-05-01 贵州理工学院 有机物的质谱离子峰的解析方法、系统、装置及介质
WO2021235111A1 (ja) * 2020-05-21 2021-11-25 株式会社島津製作所 分析データ管理システムにおける教師用データ生成方法
JP2023544647A (ja) 2020-08-31 2023-10-24 プロテイン・メトリクス・エルエルシー 多次元時系列データのためのデータ圧縮
US20220404371A1 (en) * 2021-06-18 2022-12-22 Waters Technologies Ireland Limited Comparing a modeled molecule fragmentation to an experimental molecule fragmentation
JP2024534077A (ja) * 2021-08-16 2024-09-18 メタボロン，インコーポレイテッド 複合混合物の低分子成分の構造解明の方法ならびに関連装置およびコンピュータープログラム製品
CN115825316B (zh) * 2023-02-15 2023-06-16 武汉宏韧生物医药股份有限公司 基于超临界色谱法的药物有效成分分析方法及装置
JP7777563B2 (ja) * 2023-06-15 2025-11-28 日本電子株式会社 分析装置及び分析方法
KR102773851B1 (ko) * 2023-12-20 2025-02-27 주식회사 퀀텀솔루션 Ims 기반 위치 탄착군 계측을 이용한 지능형 물질 탐지 장치
KR102773850B1 (ko) * 2023-12-20 2025-02-27 주식회사 퀀텀솔루션 Ims 기반 위치 탄착군 계측 장치

Family Cites Families (20)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JPH06102250A (ja) 1992-09-18 1994-04-15 Hitachi Ltd 液体クロマトグラフ直結型質量分析計装置
JP3235775B2 (ja) 1996-07-09 2001-12-04 株式会社日立製作所 液体クロマトグラフ直結質量分析方法及び装置
US6054047A (en) * 1998-03-27 2000-04-25 Synsorb Biotech, Inc. Apparatus for screening compound libraries
JP3798930B2 (ja) 1999-12-10 2006-07-19 株式会社日立製作所 クロマトグラフ質量分析装置
CA2298181C (en) * 2000-02-02 2006-09-19 Dayan Burke Goodnough Non-targeted complex sample analysis
US6980674B2 (en) * 2000-09-01 2005-12-27 Large Scale Proteomics Corp. Reference database
WO2002061047A2 (en) * 2001-02-01 2002-08-08 Ciphergen Biosystems, Inc. Improved methods for protein identification, characterization and sequencing by tandem mass spectrometry
JP4239513B2 (ja) * 2002-08-08 2009-03-18 株式会社日立製作所 質量分析システム、質量分析方法、質量分析装置
DE10324149A1 (de) * 2003-05-26 2004-12-16 Imat-Uve Gmbh Verfahren und Vorrichtung zur GC/MS- oder LC/MS-Screeninganalyse
DE112004000746B4 (de) * 2003-05-29 2014-09-25 Waters Technologies Corp. (N.D.Ges.D. Staates Delaware) Verfahren und Vorrichtung zum Verarbeiten von LC-MS- oder LC-MS-/MS-Daten bei Stoffwechseluntersuchungen
JP4569160B2 (ja) 2004-04-28 2010-10-27 東洋製罐株式会社 クロマトグラフ質量分析装置
JP4491299B2 (ja) * 2004-08-11 2010-06-30 株式会社日立ハイテクノロジーズ 質量分析装置
US20060200316A1 (en) * 2005-03-01 2006-09-07 Harin Kanani Data correction, normalization and validation for quantitative high-throughput metabolomic profiling
JP4506538B2 (ja) * 2005-03-31 2010-07-21 株式会社島津製作所 質量分析方法
US8105838B2 (en) * 2005-06-03 2012-01-31 Waters Technologies Corporation Generation and use of a catalog of polypeptide-related information for chemical analyses
AU2006268776B2 (en) * 2005-07-08 2011-07-14 Metanomics Gmbh System and method for characterizing a chemical sample
WO2007019485A1 (en) 2005-08-08 2007-02-15 Metabolon Inc. A system, method, and computer program product using a database in a computing system to compile and compare metabolomic data obtained from a plurality of samples
JP4644560B2 (ja) * 2005-08-09 2011-03-02 株式会社日立ハイテクノロジーズ 質量分析システム
JP4684137B2 (ja) * 2006-03-07 2011-05-18 住友大阪セメント株式会社 セメント中の粉砕助剤の定性・定量分析方法、及び定性分析方法。
US7884318B2 (en) 2008-01-16 2011-02-08 Metabolon, Inc. Systems, methods, and computer-readable medium for determining composition of chemical constituents in a complex mixture

Also Published As

Publication number Publication date
CN101971019B (zh) 2014-06-25
JP5512546B2 (ja) 2014-06-04
EP2235523B1 (en) 2020-11-18
CA2712455C (en) 2019-01-29
EP2235523A2 (en) 2010-10-06
CA2712455A1 (en) 2009-07-23
CN101971019A (zh) 2011-02-09
EP2235523A4 (en) 2011-02-23
ES2843478T3 (es) 2021-07-19
US20090179147A1 (en) 2009-07-16
US7884318B2 (en) 2011-02-08
JP2011510300A (ja) 2011-03-31
EP2235523B2 (en) 2023-11-22
WO2009091933A2 (en) 2009-07-23
WO2009091933A3 (en) 2009-10-08

Similar Documents

Publication Publication Date Title
ES2843478T5 (es) Sistemas, métodos y medio legible por ordenador para determinar la composición de constituyentes químicos en una mezcla compleja
Wolfender et al. Accelerating metabolite identification in natural product research: toward an ideal combination of liquid chromatography–high-resolution tandem mass spectrometry and NMR profiling, in silico databases, and chemometrics
JP2011510300A5 (https=)
Courant et al. Basics of mass spectrometry based metabolomics
Avula et al. Authentication of true cinnamon (Cinnamon verum) utilising direct analysis in real time (DART)-QToF-MS
Telving et al. Targeted toxicological screening for acidic, neutral and basic substances in postmortem and antemortem whole blood using simple protein precipitation and UPLC-HR-TOF-MS
Zhang et al. Current trends and innovations in bioanalytical techniques of metabolomics
US20090093971A1 (en) System and Method for Analyzing Metabolomic Data
Mattoli et al. Metabolomic fingerprinting of plant extracts
van der Hooft et al. Enhanced acylcarnitine annotation in high-resolution mass spectrometry data: fragmentation analysis for the classification and annotation of acylcarnitines
Alanazi Recent advances in liquid chromatography–mass spectrometry (LC–MS) applications in biological and applied sciences
EP1664767B1 (en) Method for determining the impact of a multicomponent natural product mixture on the biological profile of a disease within a group of living systems and the development and quality control of natural product based medicine
Sasse et al. Mass spectrometric methods for non-targeted screening of metabolites: a future perspective for the identification of unknown compounds in plant extracts
Pérez-Victoria Natural products dereplication: databases and analytical methods
Alves et al. LC-MS/DIA-based strategy for comprehensive flavonoid profiling: an Ocotea spp. applicability case
CA2618123C (en) A system, method, and computer program product using a database in a computing system to compile and compare metabolomic data obtained from a plurality of samples
CN112415208A (zh) 一种评价蛋白组学质谱数据质量的方法
Wishart et al. Metabolomics
Gross Isotopic composition and accurate mass
US20100280759A1 (en) Mass spectrometer output analysis tool for identification of proteins
Han et al. Assessment of Polygonum capitatum Buch.‐Ham. ex D. Don by metabolomics based on gas chromatography with mass spectrometry
Li et al. Molecular networking in cosmetic analysis: A review of non-targeted profiling for safety hazards and bioactive compounds
Robards Metabolomics and the Measurement of Antioxidant Behavior
Milman et al. New Trends in Chemical Identification Methodology
Chen Development of bioinformatics solutions to enable hair-based exposome research