VOCCluster: Untargeted Metabolomics Feature Clustering Approach for Clinical Breath Gas Chromatography - Mass Spectrometry Data
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Updated
Feb 3, 2019 - Python
VOCCluster: Untargeted Metabolomics Feature Clustering Approach for Clinical Breath Gas Chromatography - Mass Spectrometry Data
Pathway Activity Analysis and Metabolite Annotation for Untargeted Metabolomics using Probabilistic Modeling
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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.
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.
Collaborative workflow for untargeted metabolomics data processing and analysis using open-source tools. https://doi.org/10.3390/metabo13040463
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Python package for processing direct-infusion mass spectrometry-based metabolomics and lipidomics data
A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
M²ara, a R shiny web app for feature selection in cell-based assays.
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