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

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.

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.

A Heuristic Strategy for Metabolomics Analysis based on multiple chromatographic gradients to enhance metabolite coverage in untargeted metabolomics analysis.

High Resolution Software for Mass Spectrometry

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.

Detects high variance signals and generates dose-response curves to futher investigate candidate signals.

M²ara, a R shiny web app for feature selection in cell-based assays.

MetaboFlow: Untargeted LC-MS Metabolomics Quad-Workflow Pipeline | 非靶向代谢组学四工作流集成分析系统 | 4 pathway enrichment workflows (ORA+QEA) | Nature-quality figures | R-based | tidymass + MetaboAnalystR + limma

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