Our recent paper, MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry, published in the Journal of Cheminformatics, describes an automated and reproducible workflow for untargeted metabolomics data. The workflow facilitates and automates complex annotations by combining tandem mass spectrometry (MS2) input data preprocessing, spectral and compound databases matching, and in silico annotation. Additionally, MAW is reproducible and traceable in accordance with FAIR guidelines. MAW helps to automate metabolite characterization in diverse fields such as clinical metabolomics and natural product discovery.
Zulfiqar, M., Gadelha, L., Steinbeck, C. et al. MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry. J Cheminform 15, 32 (2023). https://doi.org/10.1186/s13321-023-00695-y