Mass spectrometry is a cornerstone of untargeted metabolomics, but comparisons across ionization modes have remained a substantial challenge due to the distinct fragmentation patterns produced by each polarity. Here, the authors present MS2DeepScore 2.0, a machine learning-based model to predict chemical similarity between mass fragmentation spectra, which works both between different and the same ionization modes.
- Niek F. de Jonge
- Elena Chekmeneva
- Florian Huber
