Nature

Tandem mass spectrum prediction for small molecules using graph transformers

Mass spectrometry 1,2 (MS), is an analytical technique used for identifying and quantifying chemicals in a mixture. Molecules from the sample are ionized and then detected by a mass analyser, which ...
Nature

Mitigating the missing-fragmentation problem in de novo peptide sequencing with a two-stage graph-based deep learning model

Peptide identification is the foundation of the typical tandem mass spectrometry-based proteomics workflow in a bottom-up or shotgun manner 1. The tandem mass spectrometry-based peptide identification ...