Anelize Bauermeister

The paper expands a bile acid and steroidal MS/MS spectral library across three repositories, capturing diverse structures and providing a resource for classifying unknown spectra.

NPOmix connects mass spectrometry fragmentation data to biosynthetic gene clusters using a k-nearest neighbor classifier, improving metabolite discovery and structure prediction.

MassQL, an open-source query language, lets users search raw mass spectrometry data from any vendor for isotope, fragmentation and neutral-loss patterns, from one file to entire public repositories.

The paper introduces Ion Identity Molecular Networking to connect ion species of the same molecule, improving network connectivity and annotation.

The paper develops ReDU, a tool for discovering and re-analyzing metabolomics data in GNPS, following FAIR principles.