Bridging polarities in metabolomics: Cross-ionization mode chemical similarity prediction between tandem mass spectra
Niek De Jonge, Elena Chekmeneva, Robin Schmid, David Joas, Lem-Joe Truong, Justin J. J. van der Hooft, Florian Huber
MS2DeepScore 2.0 predicts chemical similarity between tandem mass spectra across ionization modes, improving metabolite annotation and data exploration in untargeted metabolomics.
bioRxiv · Mar 25, 2024 · PreprintBioinformatics