biostudies-literatureBaygi SFNational Institute of Environmental Health SciencesNational Center for Advancing Translational SciencesNCATS NIH HHSNIEHS NIH HHS13315-13322https://www.ebi.ac.uk/biostudies/studies/S-EPMC9682628biostudies-literatureUnknown94(39)Untargeted liquid chromatography/high-resolution mass spectrometry (LC/HRMS) assays in metabolomics and exposomics aim to characterize the small molecule chemical space in a biospecimen. To gain maximum biological insights from these data sets, LC/HRMS peaks should be annotated with chemical and functional information including molecular formula, structure, chemical class, and metabolic pathways. Among these, molecular formulas may be assigned to LC/HRMS peaks through matching theoretical and observed isotopic profiles (MS1) of the underlying ionized compound. For this, we have developed the Integrated Data Science Laboratory for Metabolomics and Exposomics-United Formula Annotation (IDSL.UFA) R package. In the untargeted metabolomics validation tests, IDSL.UFA assigned 54.31-85.51% molecuAnalytical chemistryIDSL.UFA Assigns High-Confidence Molecular Formula Annotations for Untargeted LC/HRMS Data Sets in Metabolomics and Exposomics.PMC9682628UL1TR001433U2C ES026561UL1 TR001433P30ES023515U2C ES030859R01 ES032831UL1 TR004419R01ES032831U2C ES026555P30 ES023515U2CES030859U2CES026561U2CES026555UL1TR004419Banerjee SKKumar YBaygi SFChakraborty PBarupal DKfalseIDSL.UFA Assigns High-Confidence Molecular Formula Annotations for Untargeted LC/HRMS Data Sets in Metabolomics and Exposomics.Untargeted liquid chromatography/high-resolution mass spectrometry (LC/HRMS) assays in metabolomics and exposomics aim to characterize the small molecule chemical space in a biospecimen. To gain maximum biological insights from these data sets, LC/HRMS peaks should be annotated with chemical and functional information including molecular formula, structure, chemical class, and metabolic pathways. Among these, molecular formulas may be assigned to LC/HRMS peaks through matching theoretical and observed isotopic profiles (MS1) of the underlying ionized compound. For this, we have developed the Integrated Data Science Laboratory for Metabolomics and Exposomics-United Formula Annotation (IDSL.UFA) R package. In the untargeted metabolomics validation tests, IDSL.UFA assigned 54.31-85.51% molecu2022-01-01T00:00:00Z2022 Oct2025-04-18T14:59:06.616Z2025-02-19T03:59:22.889ZS-EPMC96826283613723110.1021/acs.analchem.2c00563