MassGenie: A Transformer-Based Deep Learning Method for Identifying Small Molecules from Their Mass Spectra.

ABSTRACT: The 'inverse problem' of mass spectrometric molecular identification ('given a mass spectrum, calculate/predict the 2D structure of the molecule whence it came') is largely unsolved, and is especially acute in metabolomics where many small molecules remain unidentified. This is largely because the number of experimentally available electrospray mass spectra of small molecules is quite limited. However, the forward problem ('calculate a small molecule's likely fragmentation and hence at least some of its mass spectrum from its structure alone') is much more tractable, because the strengths of different chemical bonds are roughly known. This kind of molecular identification problem may be cast as a language translation problem in which the source language is a list of high-resolution mass sp

SUBMITTER: Shrivastava AD 

PROVIDER: S-EPMC8699281 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature