Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra
Kai Dührkop, Louis‐Félix Nothias, Markus Fleischauer, Raphael Reher, Marcus Ludwig, Martin Hoffmann, Daniel Petras, William H. Gerwick, Juho Rousu, Pieter C. Dorrestein, Sebastian Böcker
Topics & Concepts
AnnotationComputational biologyFragmentation (computing)MetabolomicsTandem mass spectrometryArtificial intelligenceHigh resolutionMass spectrometryComputer scienceClassifier (UML)ChemistryPattern recognition (psychology)Biological systemBiologyBioinformaticsRemote sensingChromatographyGeographyOperating systemMetabolomics and Mass Spectrometry StudiesMass Spectrometry Techniques and ApplicationsMicrobial Natural Products and Biosynthesis