Python package for processing direct-infusion mass spectrometry-based metabolomics and lipidomics data

Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidomics, exposomics, and environmental studies.

A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data

geoRge: a computational tool for stable isotope labelling detection in LC/MS-based untargeted metabolomics

Collaborative workflow for untargeted metabolomics data processing and analysis using open-source tools. https://doi.org/10.3390/metabo13040463

VOCCluster: Untargeted Metabolomics Feature Clustering Approach for Clinical Breath Gas Chromatography - Mass Spectrometry Data

For untargeted metabolomics, this tool calculates probability scores for metabolic disorders. In addition, it provides visual support with violin plots of the mass spectrometry (DI-HRMS) measurements for the lab specialists.

My MSc thesis focused on the improvement of metabolite biomarkers annotation. The resulting workflow combined common unsupervised-supervised ML models with graph-based analysis of metabolic reconstructions.

High Resolution Software for Mass Spectrometry

Pathway Activity Analysis and Metabolite Annotation for Untargeted Metabolomics using Probabilistic Modeling