7 citations · 8 across the 3 of their papers we have counts for
4 papers
MassSpecGym: A benchmark for the discovery and identification of molecules
Roman Bushuiev, Anton Bushuiev, Niek F. de Jonge +27
The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is…
Heuristic algorithms for the Maximum Colorful Subtree problem
Kai Dührkop, Marie Anne Lataretu, W. Timothy J. White +1
In metabolomics, small molecules are structurally elucidated using tandem mass spectrometry (MS/MS); this resulted in the computational Maximum Colorful Subtree problem, which is N…
Fragmentation trees reloaded
Kai Dührkop, Sebastian Böcker
Metabolites, small molecules that are involved in cellular reactions, provide a direct functional signature of cellular state. Untargeted metabolomics experiments usually relies on…
Faster mass decomposition
Kai Dührkop, Marcus Ludwig, Marvin Meusel +1
Metabolomics complements investigation of the genome, transcriptome, and proteome of an organism. Today, the vast majority of metabolites remain unknown, in particular for non-mode…