Mélissa Nothias-Esposito

Ion Identity Molecular Networking in the GNPS Environment

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

Chemically-informed Analyses of Metabolomics Mass Spectrometry Data with Qemistree

The paper introduces Qemistree, a method for analyzing metabolomics mass spectrometry data using hierarchical molecular fingerprints and chemical ontologies to explore chemical composition.

Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS.

The paper develops a machine learning workflow for auto-deconvolution of GC-MS data within GNPS, enabling molecular networking and applications in breathomics and volatilome mapping.

Feature-based Molecular Networking in the GNPS Analysis Environment

The paper introduces FBMN, a method for improving molecular networking by enhancing quantitative analysis and isomer distinction using feature detection and alignment tools in the GNPS platform.

Repository-scale Co- and Re-analysis of Tandem Mass Spectrometry Data

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