E Bach, E Schymanski, J Rousu
bioRxiv, 2022
Science Published: (Feb/2024)
DOI: https://doi.org/10.1101/2022.02.11.480137
Abstract:
We present LC-MS 2 Struct, a machine learning framework for structural annotation of small molecule data arising from liquid chromatography-tandem mass spectrometry (LC-MS 2) measurements. LC-MS 2 Struct predicts the annotations for a set of mass spectrometry features in a sample, using the ions9 observed retention orders and the output of state-of-the-art MS 2 scorers. LC-MS 2 Struct is based on a novel structured prediction model trained to benefit from dependencies between …
