title: Quality assurance of metabolomics.
abstract: Metabolomics promises a holistic phenotypic characterization of biological responses to toxicants. This technology is based on advanced chemical analytical tools with reasonable throughput, including mass-spectroscopy and NMR. Quality assurance, however - from experimental design, sample preparation, metabolite identification, to bioinformatics data-mining - is urgently needed to assure both quality of metabolomics data and reproducibility of biological models. In contrast to microarray-based transcriptomics, where consensus on quality assurance and reporting standards has been fostered over the last two decades, quality assurance of metabolomics is only now emerging. Regulatory use in safety sciences, and even proper scientific use of these technologies, demand quality assurance. In an effort to promote this discussion, an expert workshop discussed the quality assurance needs of metabolomics. The goals for this workshop were 1) to consider the challenges associated with metabolomics as an emerging science, with an emphasis on its application in toxicology and 2) to identify the key issues to be addressed in order to establish and implement quality assurance procedures in metabolomics-based toxicology. Consensus has still to be achieved regarding best practices to make sure sound, useful, and relevant information is derived from these new tools.
authors.affiliation: Johns Hopkins University, Bloomberg School of Public Health, Center for Alternatives to Animal Testing, Baltimore, MD, USA.
authors.forename: Mounir
authors.initials: M
authors.lastname: Bouhifd
authors.affiliation: US Food and Drug Administration, National Center for Toxicological Research, Division of Systems Biology, Jefferson, AR, USA.
authors.forename: Richard
authors.initials: R
authors.lastname: Beger
authors.affiliation: US Food and Drug Administration, Center for Food Safety and Applied Nutrition, Laurel, MD, USA.
authors.forename: Thomas
authors.initials: T
authors.lastname: Flynn
authors.affiliation: Metabolon, Inc., Durham, NC, USA;
authors.forename: Lining
authors.initials: L
authors.lastname: Guo
authors.affiliation: Johns Hopkins University, Bloomberg School of Public Health, Center for Alternatives to Animal Testing, Baltimore, MD, USA.
authors.forename: Georgina
authors.initials: G
authors.lastname: Harris
authors.affiliation: Johns Hopkins University, Bloomberg School of Public Health, Center for Alternatives to Animal Testing, Baltimore, MD, USA.
authors.forename: Helena
authors.initials: H
authors.lastname: Hogberg
authors.affiliation: Department of Psychiatry and Behavioral Sciences, Duke Institute for Brain Sciences, Duke University, Durham, NC, USA.
authors.forename: Rima
authors.initials: R
authors.lastname: Kaddurah-Daouk
authors.affiliation: Experimental Toxicology and Ecology, BASF SE, Ludwigshafen am Rhein, Germany.
authors.forename: Hennicke
authors.initials: H
authors.lastname: Kamp
authors.affiliation: Johns Hopkins University, Bloomberg School of Public Health, Center for Alternatives to Animal Testing, Baltimore, MD, USA.
authors.forename: Andre
authors.initials: A
authors.lastname: Kleensang
authors.affiliation: Johns Hopkins University, Bloomberg School of Public Health, Center for Alternatives to Animal Testing, Baltimore, MD, USA.
authors.forename: Alexandra
authors.initials: A
authors.lastname: Maertens
authors.affiliation: Johns Hopkins University, Bloomberg School of Public Health, Center for Alternatives to Animal Testing, Baltimore, MD, USA.
authors.forename: Shelly
authors.initials: S
authors.lastname: Odwin-DaCosta
authors.affiliation: Johns Hopkins University, Bloomberg School of Public Health, Center for Alternatives to Animal Testing, Baltimore, MD, USA.
authors.forename: David
authors.initials: D
authors.lastname: Pamies
authors.affiliation: Bristol-Myers Squibb Pharmaceutical Co., Princeton, NJ, USA.
authors.forename: Donald
authors.initials: D
authors.lastname: Robertson
authors.affiliation: Johns Hopkins University, Bloomberg School of Public Health, Center for Alternatives to Animal Testing, Baltimore, MD, USA.
authors.forename: Lena
authors.initials: L
authors.lastname: Smirnova
authors.affiliation: US Food and Drug Administration, National Center for Toxicological Research, Division of Systems Biology, Jefferson, AR, USA.
authors.forename: Jinchun
authors.initials: J
authors.lastname: Sun
authors.affiliation: Johns Hopkins University, Bloomberg School of Public Health, Center for Alternatives to Animal Testing, Baltimore, MD, USA.
authors.forename: Liang
authors.initials: L
authors.lastname: Zhao
authors.affiliation: Johns Hopkins University, Bloomberg School of Public Health, Center for Alternatives to Animal Testing, Baltimore, MD, USA.|CAAT-Europe, University of Konstanz, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Hartung
mesh_terms: D000826:Animal Testing Alternatives / Q000592:standards; D000818:Animals; D055432:Metabolomics / Q000379:methods / Q000592:standards*; D008954:Models, Biological; D011786:Quality Control
keywords: human toxome; metabolomics; quality assurance; toxicometabolomics