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

18 February 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Our unsupervised clustering technique, VOCCluster, prototyped in Python, handles features of deconvolved GC-MS breath data. VOCCluster was created from a heuristic ontology based on the observation of experts undertaking data processing with a suite of software packages. VOCCluster identifies and clusters groups of volatile organic compounds (VOCs) from deconvolved GC-MS breath with similar mass spectra and retention index profiles.

Keywords

Breath analysis
data processing tool

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