Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices
Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome....
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| Vydané v: | Nature methods Ročník 18; číslo 7; s. 747 - 756 |
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| Hlavní autori: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
| Médium: | Journal Article |
| Jazyk: | English |
| Vydavateľské údaje: |
United States
Nature Publishing Group
01.07.2021
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| ISSN: | 1548-7091, 1548-7105, 1548-7105 |
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| Abstract | Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome. Simultaneous quantification of many metabolites within complex mixtures can additionally be complicated by ion suppression, fragmentation and the presence of isomers. Here we present guidelines covering sample preparation, replication and randomization, quantification, recovery and recombination, ion suppression and peak misidentification, as a means to enable high-quality reporting of liquid chromatography- and gas chromatography-mass spectrometry-based metabolomics-derived data. |
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| AbstractList | Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome. Simultaneous quantification of many metabolites within complex mixtures can additionally be complicated by ion suppression, fragmentation and the presence of isomers. Here we present guidelines covering sample preparation, replication and randomization, quantification, recovery and recombination, ion suppression and peak misidentification, as a means to enable high-quality reporting of liquid chromatography- and gas chromatography-mass spectrometry-based metabolomics-derived data. Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome. Simultaneous quantification of many metabolites within complex mixtures can additionally be complicated by ion suppression, fragmentation and the presence of isomers. Here we present guidelines covering sample preparation, replication and randomization, quantification, recovery and recombination, ion suppression and peak misidentification, as a means to enable high-quality reporting of liquid chromatography– and gas chromatography–mass spectrometry-based metabolomics-derived data.This Perspective, from a large group of metabolomics experts, provides best practices and simplified reporting guidelines for practitioners of liquid chromatography– and gas chromatography–mass spectrometry-based metabolomics. Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome. Simultaneous quantification of many metabolites within complex mixtures can additionally be complicated by ion suppression, fragmentation and the presence of isomers. Here we present guidelines covering sample preparation, replication and randomization, quantification, recovery and recombination, ion suppression and peak misidentification, as a means to enable high-quality reporting of liquid chromatography- and gas chromatography-mass spectrometry-based metabolomics-derived data.Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome. Simultaneous quantification of many metabolites within complex mixtures can additionally be complicated by ion suppression, fragmentation and the presence of isomers. Here we present guidelines covering sample preparation, replication and randomization, quantification, recovery and recombination, ion suppression and peak misidentification, as a means to enable high-quality reporting of liquid chromatography- and gas chromatography-mass spectrometry-based metabolomics-derived data. |
| Author | Fraser, Paul D Link, Hannes Giavalisco, Patrick Hall, Robert D Perez de Souza, Leonardo Alseekh, Saleh Nielsen, Jens Wu, Si Schroeder, Frank C Tohge, Takayuki Siuzdak, Gary Brotman, Yariv Tang, Huiru D'Auria, John Fernie, Alisdair R Xu, Guowang Aharoni, Asaph Snyder, Michael P C Ewald, Jennifer Saito, Kazuki Neumann, Steffen Heinemann, Matthias Wang, Yulan Ewald, Jan Zamboni, Nicola Luo, Jie Contrepois, Kévin Skirycz, Aleksandra Sauer, Uwe Sumner, Lloyd W Schuster, Stefan Wen, Weiwei |
| Author_xml | – sequence: 1 givenname: Saleh orcidid: 0000-0003-2067-5235 surname: Alseekh fullname: Alseekh, Saleh email: alseekh@mpimp-golm.mpg.de, alseekh@mpimp-golm.mpg.de organization: Institute of Plants Systems Biology and Biotechnology, Plovdiv, Bulgaria. alseekh@mpimp-golm.mpg.de – sequence: 2 givenname: Asaph orcidid: 0000-0002-6077-1590 surname: Aharoni fullname: Aharoni, Asaph organization: Department of Plant and Environmental Sciences, Weizmann Institute of Science, Rehovot, Israel – sequence: 3 givenname: Yariv surname: Brotman fullname: Brotman, Yariv organization: Department of Life Sciences, Ben Gurion University of the Negev, Beersheva, Israel – sequence: 4 givenname: Kévin orcidid: 0000-0001-9678-5161 surname: Contrepois fullname: Contrepois, Kévin organization: Department of Genetics, Stanford University School of Medicine, Stanford, CA, USA – sequence: 5 givenname: John orcidid: 0000-0002-4865-3938 surname: D'Auria fullname: D'Auria, John organization: Leibniz Institute of Plant Genetics and Crop Plant Research (IPK), Gatersleben, Germany – sequence: 6 givenname: Jan orcidid: 0000-0002-9415-2317 surname: Ewald fullname: Ewald, Jan organization: Department of Bioinformatics, University of Jena, Jena, Germany – sequence: 7 givenname: Jennifer orcidid: 0000-0003-1822-4988 surname: C Ewald fullname: C Ewald, Jennifer organization: Interfaculty Institute of Cell Biology, Eberhard Karls University of Tuebingen, Tuebingen, Germany – sequence: 8 givenname: Paul D surname: Fraser fullname: Fraser, Paul D organization: Biological Sciences, Royal Holloway University of London, Egham, UK – sequence: 9 givenname: Patrick surname: Giavalisco fullname: Giavalisco, Patrick organization: Max Planck Institute for Biology of Ageing, Cologne, Germany – sequence: 10 givenname: Robert D orcidid: 0000-0002-5786-768X surname: Hall fullname: Hall, Robert D organization: Laboratory of Plant Physiology, Wageningen University, Wageningen, the Netherlands – sequence: 11 givenname: Matthias orcidid: 0000-0002-5512-9077 surname: Heinemann fullname: Heinemann, Matthias organization: Molecular Systems Biology, Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen, Groningen, the Netherlands – sequence: 12 givenname: Hannes surname: Link fullname: Link, Hannes organization: Max Planck Institute for Terrestrial Microbiology, Marburg, Germany – sequence: 13 givenname: Jie surname: Luo fullname: Luo, Jie organization: College of Tropical Crops, Hainan University, Haikou, China – sequence: 14 givenname: Steffen surname: Neumann fullname: Neumann, Steffen organization: Bioinformatics and Scientific Data, Leibniz Institute for Plant Biochemistry, Halle, Germany – sequence: 15 givenname: Jens orcidid: 0000-0002-9955-6003 surname: Nielsen fullname: Nielsen, Jens organization: Department of Biology and Biological Engineering, Chalmers University of Technology, Gothenburg, Sweden – sequence: 16 givenname: Leonardo orcidid: 0000-0002-7200-8808 surname: Perez de Souza fullname: Perez de Souza, Leonardo organization: Max Planck Institute of Molecular Plant Physiology, Potsdam-Golm, Germany – sequence: 17 givenname: Kazuki orcidid: 0000-0001-6310-5342 surname: Saito fullname: Saito, Kazuki organization: RIKEN Center for Sustainable Resource Science, Yokohama, Japan – sequence: 18 givenname: Uwe orcidid: 0000-0002-5923-0770 surname: Sauer fullname: Sauer, Uwe organization: Institute for Molecular Systems Biology, ETH Zurich, Zurich, Switzerland – sequence: 19 givenname: Frank C orcidid: 0000-0002-4420-0237 surname: Schroeder fullname: Schroeder, Frank C organization: Boyce Thompson Institute and Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA – sequence: 20 givenname: Stefan surname: Schuster fullname: Schuster, Stefan organization: Department of Bioinformatics, University of Jena, Jena, Germany – sequence: 21 givenname: Gary orcidid: 0000-0002-4749-0014 surname: Siuzdak fullname: Siuzdak, Gary organization: Center for Metabolomics and Mass Spectrometry, Scripps Research Institute, La Jolla, CA, USA – sequence: 22 givenname: Aleksandra orcidid: 0000-0002-7627-7925 surname: Skirycz fullname: Skirycz, Aleksandra organization: Boyce Thompson Institute and Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA – sequence: 23 givenname: Lloyd W orcidid: 0000-0002-4086-663X surname: Sumner fullname: Sumner, Lloyd W organization: Department of Biochemistry and MU Metabolomics Center, University of Missouri, Columbia, MO, USA – sequence: 24 givenname: Michael P orcidid: 0000-0003-0784-7987 surname: Snyder fullname: Snyder, Michael P organization: Department of Genetics, Stanford University School of Medicine, Stanford, CA, USA – sequence: 25 givenname: Huiru orcidid: 0000-0002-7139-2756 surname: Tang fullname: Tang, Huiru organization: State Key Laboratory of Genetic Engineering, Zhongshan Hospital and School of Life Sciences, Human Phenome Institute, Metabonomics and Systems Biology Laboratory at Shanghai International Centre for Molecular Phenomics, Fudan University, Shanghai, China – sequence: 26 givenname: Takayuki surname: Tohge fullname: Tohge, Takayuki organization: Department of Biological Science, Nara Institute of Science and Technology, Ikoma, Japan – sequence: 27 givenname: Yulan orcidid: 0000-0002-2831-8737 surname: Wang fullname: Wang, Yulan organization: Singapore Phenome Center, Lee Kong Chian School of Medicine, School of Biological Sciences, Nanyang Technological University, Nanyang, Singapore – sequence: 28 givenname: Weiwei orcidid: 0000-0002-3413-4766 surname: Wen fullname: Wen, Weiwei organization: Key Laboratory of Horticultural Plant Biology (MOE), College of Horticulture and Forestry Sciences, Huazhong Agricultural University, Wuhan, China – sequence: 29 givenname: Si surname: Wu fullname: Wu, Si organization: Department of Genetics, Stanford University School of Medicine, Stanford, CA, USA – sequence: 30 givenname: Guowang orcidid: 0000-0003-4298-3554 surname: Xu fullname: Xu, Guowang organization: CAS Key Laboratory of Separation Science for Analytical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China – sequence: 31 givenname: Nicola orcidid: 0000-0003-1271-1021 surname: Zamboni fullname: Zamboni, Nicola organization: Institute for Molecular Systems Biology, ETH Zurich, Zurich, Switzerland – sequence: 32 givenname: Alisdair R orcidid: 0000-0001-9000-335X surname: Fernie fullname: Fernie, Alisdair R email: fernie@mpimp-golm.mpg.de, fernie@mpimp-golm.mpg.de organization: Institute of Plants Systems Biology and Biotechnology, Plovdiv, Bulgaria. fernie@mpimp-golm.mpg.de |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/34239102$$D View this record in MEDLINE/PubMed |
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| Copyright | Springer Nature America, Inc. 2021. |
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| Snippet | Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However,... |
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| SubjectTerms | Animals Annotations Best practice Chromatography Chromatography, Liquid Complexity Gas chromatography Gas Chromatography-Mass Spectrometry Guidelines Humans Ion recombination Ions Isomers Liquid chromatography Mass spectrometry Mass Spectrometry - methods Mass Spectrometry - standards Mass spectroscopy Metabolites Metabolomics Metabolomics - methods Metabolomics - standards Random Allocation Recombination Sample preparation Scientific imaging Specimen Handling Spectroscopy Workflow |
| Title | Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices |
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