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CASMI 2014: Challenges, Solutions and Results
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2016
Year
EngineeringMetabolomic ProfilingLarge-scale DatasetsData ScienceBioanalysisData IntegrationBiomarker DiscoveryProteomicsData ManagementSmall Molecule LibraryData-driven ScienceHealth InformaticsBenchmark DatasetsBiochemistryMedicineKnowledge DiscoveryOmicsComputer ScienceMetabolomicsComputational Mass SpectrometryMass SpectrometrySmall Molecule IdentificationMicrobiologyMetabolic ProfilingCasmi 2014Small MoleculesData Modeling
Background: The annotation or identification of small molecules during metabolomics studies is a difficult task that requires robustness in the process and reporting of the results and methods applied. The Critical Assessment of Small Molecule Identification (CASMI) contest was designed as a medium for researchers to exchange ideas and best practices related to how best to annotate and structurally identify small molecules based on mass spectrometric data. Keywords: Annotation, CASMI, identification, mass spectrometry, small molecules, structure elucidation.