Ensemble Spectral Prediction (ESP) Model for Metabolite Annotation. (arXiv:2203.13783v1 [cs.LG])

A key challenge in metabolomics is annotating measured spectra from a
biological sample with chemical identities. Currently, only a small fraction of
measurements can be assigned identities. Two complementary computational
approaches have emerged to address the annotation problem: mapping candidate
molecules to spectra, and mapping query spectra to molecular candidates. In
essence, the candidate molecule with the spectrum that best explains the query
spectrum is recommended as the target molecule. Despite candidate ranking being
fundamental in both approaches, no prior …

annotation arxiv ensemble prediction