Computational metabolomics & community-driven tools

In this episode, Alice Limonciel and Justin van der Hooft discuss the role of communities in the development of computational metabolomics, how molecular substructure annotation helps prioritize and interpret mass spectrometry data, and why open science and interoperable tools are essential for the future of metabolomics.
Justin van der Hooft

Justin van der Hooft

He is an Assistant Professor at Wageningen University, where he leads a team working on computational metabolomics.

Communities mentioned in this episode include the Early-Career Members Network (EMN) of the Metabolomics society and their webinar series, the Benelux metabolomics community and their Benelux Metabolomics Days, and the Dagstuhl seminar 26181 on computational metabolomics.

Favorite metabolite
Geosmin
The metabolite responsible for the earthy smell after rain, produced by bacteria, in particular Streptomyces. Learn more in the episode!

Papers discussed in the episode
van der Hooft et al. 2016 PNAS | Topic modeling for untargeted substructure exploration in metabolomics.

Torres Ortega et al. 2025 bioRxiv | Large Scale Discovery and Annotation of Hidden Substructure Patterns in Mass Spectrometry Profiles and the MS2LDA tool.

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Finally available – Alice’s first book
The STORY principle – A guide to the biological interpretation of metabolomics
Also featuring some of the Metabolomists from Season 1
Available on Amazon and the biocrates webshop

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