Predicting Discrete Structural Transformations in Small Molecules from Tandem Mass Spectrometry
Xianghu Wang, Gwendolyn Kiler, Daniela Herrera-Rosero, Mohammed Reza Shahneh, Michael J. Strobel, Christian Geibel, Yasin El Abiead, Vanessa V. Phelan, Daniel Petras, Mingxun Wang
This paper introduces MT-GEM and STEP to predict discrete structural transformations in metabolites from MS/MS spectra, achieving significant improvements over existing methods.
bioRxiv · May 11, 2026 · PreprintBioinformatics