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DOE OSTI · 2500406

Introducing “Identification Probability” for Automated and Transferable Assessment of Metabolite Identification Confidence in Metabolomics and Related Studies

Metz, Thomas O. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States] (ORCID:0000000160493968)·Chang, Christine H. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States]·Gautam, Vasuk [Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada]·Anjum, Afia [Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada]·Tian, Siyang [Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada] (ORCID:0000000272982520)·Wang, Fei [Department of Computing Science, University of Alberta, Edmonton, Alberta T6G 2E8, Canada, Alberta Machine Intelligence Institute, Edmonton, Alberta T5J 1S5, Canada] (ORCID:0000000201919719)·Colby, Sean M. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States] (ORCID:0000000231938267)·Nunez, Jamie R. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States]·Blumer, Madison R. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States]·Edison, Arthur S. [Department of Biochemistry & Molecular Biology, Complex Carbohydrate Research Center and Institute of Bioinformatics, University of Georgia, Athens, Georgia 30602, United States] (ORCID:0000000256862350)·Fiehn, Oliver [West Coast Metabolomics Center, University of California Davis, Davis, California 95616, United States] (ORCID:0000000262618928)·Jones, Dean P. [Clinical Biomarkers Laboratory, Department of Medicine, Emory University, Atlanta, Georgia 30322, United States]·Li, Shuzhao [The Jackson Laboratory for Genomic Medicine, Farmington, Connecticut 06032, United States] (ORCID:0000000273862539)·Morgan, Edward T. [Department of Pharmacology and Chemical Biology, Emory University School of Medicine, Atlanta, Georgia 30322, United States]·Patti, Gary J. [Center for Mass Spectrometry and Metabolic Tracing, Department of Chemistry, Department of Medicine, Washington University, Saint Louis, Missouri 63105, United States] (ORCID:0000000237486193)·Ross, Dylan H. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States] (ORCID:0009000529432282)·Shapiro, Madelyn R. [Artificial Intelligence & Data Analytics Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States] (ORCID:0000000227867056)·Williams, Antony J. [U.S. Environmental Protection Agency, Office of Research & Development, Center for Computational Toxicology & Exposure (CCTE), Research Triangle Park, North Carolina 27711, United States] (ORCID:0000000226684821)·Wishart, David S. [Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada] (ORCID:0000000232072434)
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYmass spectrometrymathematical methodsmetabolismmetabolomicsmolecules

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Metz, Thomas O. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States] (ORCID:0000000160493968), Chang, Christine H. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States], Gautam, Vasuk [Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada], Anjum, Afia [Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada], Tian, Siyang [Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada] (ORCID:0000000272982520), Wang, Fei [Department of Computing Science, University of Alberta, Edmonton, Alberta T6G 2E8, Canada, Alberta Machine Intelligence Institute, Edmonton, Alberta T5J 1S5, Canada] (ORCID:0000000201919719), Colby, Sean M. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States] (ORCID:0000000231938267), Nunez, Jamie R. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States], Blumer, Madison R. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States], Edison, Arthur S. [Department of Biochemistry & Molecular Biology, Complex Carbohydrate Research Center and Institute of Bioinformatics, University of Georgia, Athens, Georgia 30602, United States] (ORCID:0000000256862350), Fiehn, Oliver [West Coast Metabolomics Center, University of California Davis, Davis, California 95616, United States] (ORCID:0000000262618928), Jones, Dean P. [Clinical Biomarkers Laboratory, Department of Medicine, Emory University, Atlanta, Georgia 30322, United States], Li, Shuzhao [The Jackson Laboratory for Genomic Medicine, Farmington, Connecticut 06032, United States] (ORCID:0000000273862539), Morgan, Edward T. [Department of Pharmacology and Chemical Biology, Emory University School of Medicine, Atlanta, Georgia 30322, United States], Patti, Gary J. [Center for Mass Spectrometry and Metabolic Tracing, Department of Chemistry, Department of Medicine, Washington University, Saint Louis, Missouri 63105, United States] (ORCID:0000000237486193), Ross, Dylan H. [Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States] (ORCID:0009000529432282), Shapiro, Madelyn R. [Artificial Intelligence & Data Analytics Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States] (ORCID:0000000227867056), Williams, Antony J. [U.S. Environmental Protection Agency, Office of Research & Development, Center for Computational Toxicology & Exposure (CCTE), Research Triangle Park, North Carolina 27711, United States] (ORCID:0000000226684821), Wishart, David S. [Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada] (ORCID:0000000232072434). 2024-12-19. Introducing “Identification Probability” for Automated and Transferable Assessment of Metabolite Identification Confidence in Metabolomics and Related Studies. https://doi.org/10.1021/acs.analchem.4c04060

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