Sean Colby

Research interests

Publications

• Reviews and syntheses: Opportunities for robust use of peak intensities from high-resolution mass spectrometry in organic matter studies

  Biogeosciences · 2024 · 10.5194/bg-21-4665-2024

• Introducing ‘identification probability’ for automated and transferable assessment of metabolite identification confidence in metabolomics and related studies

  bioRxiv (Cold Spring Harbor Laboratory) · 2024 · 10.1101/2024.07.30.605945

• Introducing ‘identification probability’ for automated and transferable assessment of metabolite identification confidence in metabolomics and related studies

  bioRxiv (Cold Spring Harbor Laboratory) · 2024 · 10.1101/2024.07.30.605945

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

  Analytical Chemistry · 2024 · 10.1021/acs.analchem.4c04060

• Automated bidirectional coupling of multiscale models of aerosol dosimetry: Validation with subject-specific deposition data

  Journal of Aerosol Science · 2023 · 10.1016/j.jaerosci.2023.106233

• Similarity Downselection: Finding the n Most Dissimilar Molecular Conformers for Reference-Free Metabolomics

  Metabolites · 2023 · 10.3390/metabo13010105

• In Silico Quantification of Intersubject Variability on Aerosol Deposition in the Oral Airway

  Pharmaceutics · 2023 · 10.3390/pharmaceutics15010160

• DEIMoS: An Open-Source Tool for Processing High-Dimensional Mass Spectrometry Data

  Analytical Chemistry · 2022 · 10.1021/acs.analchem.1c05017

• AI for Chemical Space Gap Filling and Novel Compound Generation

  arXiv (Cornell University) · 2022 · 10.48550/arxiv.2201.12398

• Reviews and syntheses: Use and misuse of peak intensities from high resolution mass spectrometry in organic matter studies: opportunities for robust usage

  Journal · 2022 · 10.5194/egusphere-2022-1105

• Influence of alveolar mixing and multiple breaths of aerosol intake on particle deposition in the human lungs

  Journal of Aerosol Science · 2022 · 10.1016/j.jaerosci.2022.106050

• Quantum Chemistry Calculations for Metabolomics

  Chemical Reviews · 2021 · 10.1021/acs.chemrev.0c00901

• Mass Spectrometry Adduct Calculator

  Journal of Chemical Information and Modeling · 2021 · 10.1021/acs.jcim.1c00579

• A Practical Guide to Metabolomics Software Development

  Analytical Chemistry · 2021 · 10.1021/acs.analchem.0c03581

• Efficient bi-directional coupling of 3D computational fluid-particle dynamics and 1D Multiple Path Particle Dosimetry lung models for multiscale modeling of aerosol dosimetry

  Journal of Aerosol Science · 2020 · 10.1016/j.jaerosci.2020.105647

• Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples

  Journal of Chemical Information and Modeling · 2019 · 10.1021/acs.jcim.9b00444

• Deep Learning to Generate in Silico Chemical Property Libraries and Candidate Molecules for Small Molecule Identification in Complex Samples

  Analytical Chemistry · 2019 · 10.1021/acs.analchem.9b02348

• ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

  Analytical Chemistry · 2019 · 10.1021/acs.analchem.8b04567

• An automated framework for NMR chemical shift calculations of small organic molecules

  Journal of Cheminformatics · 2018 · 10.1186/s13321-018-0305-8

• Efficient discrimination of natural stereoisomers of chicoric acid, an HIV-1 integrase inhibitor

  Journal of Photochemistry and Photobiology B Biology · 2018 · 10.1016/j.jphotobiol.2018.10.025

• Isolation of Tryptanthrin and Reassessment of Evidence for Its Isobaric Isostere Wrightiadione in Plants of the Wrightia Genus

  Journal of Natural Products · 2018 · 10.1021/acs.jnatprod.8b00567

• ATLAS (Automatic Tool for Local Assembly Structures) - a comprehensive infrastructure for assembly, annotation, and genomic binning of metagenomic and metatranscriptomic data

  Journal · 2017 · 10.7287/peerj.preprints.2843v1

• The state of rhizospheric science in the era of multi-omics: A practical guide to omics technologies

  Rhizosphere · 2017 · 10.1016/j.rhisph.2017.05.003

• From data to knowledge: The future of multi-omics data analysis for the rhizosphere

  Rhizosphere · 2017 · 10.1016/j.rhisph.2017.05.001

• Computational fluid dynamics modeling of Bacillus anthracis spore deposition in rabbit and human respiratory airways

  Journal of Aerosol Science · 2016 · 10.1016/j.jaerosci.2016.01.011

• Ab initio studies of structural features not easily amenable to experiment: the molecular structures of some hydrogenfluoride clusters

  Chemical Physics Letters · 1980 · 10.1016/0009-2614(80)80308-3

Current projects

No projects listed.