bioRxiv (Cold Spring Harbor Laboratory) · 2019 · 144 citations · 37 references
PharmacyBioinformaticsMass Spectrometric AnalysisMetabolomicsNetwork BiologyChemical Space AnalysisChemical Space ExplorationFeature MappingIon Mobility SpectrometryIsomeric RatiosMass Spectrometry-based AnnotationMolecular NetworkingQuantitative Result Interpretation
Abstract Molecular networking has become a key method used to visualize and annotate the chemical space in non-targeted mass spectrometry-based experiments. However, distinguishing isomeric compounds and quantitative interpretation are currently limited. Therefore, we created Feature-based Molecular Networking (FBMN) as a new analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure. FBMN leverages feature detection and alignment tools to enhance quantitative analyses and isomer distinction, including from ion-mobility spectrometry experiments, in molecular networks.
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Scikit-learn: Machine Learning in Python
Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.7K citations · Full text
Cytoscape: A Software Environment for Integrated Models of Biomolecular Interaction Networks
Paul Shannon, Andrew Markiel, Owen Ozier et al. · Genome Research · 2003 · 54.3K citations · Full text