Reproducible Metabolome Annotation Workflow (MAW) - Automated Structure Identification with Spectral and Compound Databases

Analytical techniques combined with computational metabolomics enable annotation of natural products. Here we introduce Metabolome Annotation Workflow (MAW) for molecular annotation from Tandem Mass Spectrometry data. MAW links spectral features from the .mzML input files to final tentative compound from different open source compound and spectral databases. We are currently working on applying best practices for supporting reproducibility and the FAIR principles in MAW. This workflow comes with tools to predict the chemical class and sub-structure of the unknown compounds.