Metabolomics

Spectral entropy outperforms MS/MS dot product similarity for small-molecule compound identification
Compound identification in small-molecule research, such as untargeted metabolomics or exposome research, relies on matching tandem …
Yuanyue Li, Tobias Kind, Jacob Folz, Arpana Vaniya, Sajjan Singh Mehta, Oliver Fiehn
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Identification of metabolites from tandem mass spectra with a machine learning approach utilizing structural features
MOTIVATION: Untargeted mass spectrometry (MS/MS) is a powerful method for detecting metabolites in biological samples. However, fast …
Yuanyue Li, Michael Kuhn, Anne-Claude Gavin, Peer Bork
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