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Introducing 'identification probability' for automated and transferable assessment of metabolite identification confidence in metabolomics and related studies.
Metz TO, Chang CH, Gautam V, Anjum A, Tian S, Wang F, Colby SM, Nunez JR, Blumer MR, Edison AS, Fiehn O, Jones DP, Li S, Morgan ET, Patti GJ, Ross DH, Shapiro MR, Williams AJ, Wishart DS. Metz TO, et al. Among authors: nunez jr. bioRxiv [Preprint]. 2024 Jul 31:2024.07.30.605945. doi: 10.1101/2024.07.30.605945. bioRxiv. 2024. Update in: Anal Chem. 2024 Dec 19. doi: 10.1021/acs.analchem.4c04060 PMID: 39131324 Free PMC article. Updated. Preprint.
Quantum Chemistry Calculations for Metabolomics.
Borges RM, Colby SM, Das S, Edison AS, Fiehn O, Kind T, Lee J, Merrill AT, Merz KM Jr, Metz TO, Nunez JR, Tantillo DJ, Wang LP, Wang S, Renslow RS. Borges RM, et al. Among authors: nunez jr. Chem Rev. 2021 May 26;121(10):5633-5670. doi: 10.1021/acs.chemrev.0c00901. Epub 2021 May 12. Chem Rev. 2021. PMID: 33979149 Free PMC article. Review.
Mass Spectrometry Adduct Calculator.
Blumer MR, Chang CH, Brayfindley E, Nunez JR, Colby SM, Renslow RS, Metz TO. Blumer MR, et al. Among authors: nunez jr. J Chem Inf Model. 2021 Dec 27;61(12):5721-5725. doi: 10.1021/acs.jcim.1c00579. Epub 2021 Nov 29. J Chem Inf Model. 2021. PMID: 34842435 Free PMC article.
DEIMoS: An Open-Source Tool for Processing High-Dimensional Mass Spectrometry Data.
Colby SM, Chang CH, Bade JL, Nunez JR, Blumer MR, Orton DJ, Bloodsworth KJ, Nakayasu ES, Smith RD, Ibrahim YM, Renslow RS, Metz TO. Colby SM, et al. Among authors: nunez jr. Anal Chem. 2022 Apr 26;94(16):6130-6138. doi: 10.1021/acs.analchem.1c05017. Epub 2022 Apr 17. Anal Chem. 2022. PMID: 35430813 Free PMC article.
102 results