scholarly journals VOCCluster: Untargeted Metabolomics Feature Clustering Approach for Clinical Breath Gas Chromatography/Mass Spectrometry Data

2019 ◽  
Vol 92 (4) ◽  
pp. 2937-2945 ◽  
Author(s):  
Yaser Alkhalifah ◽  
Iain Phillips ◽  
Andrea Soltoggio ◽  
Kareen Darnley ◽  
William H. Nailon ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Mass Spectrometry Data ◽  
Untargeted Metabolomics ◽  
Gas Chromatography Mass Spectrometry ◽  
Feature Clustering ◽  
Chromatography Mass Spectrometry ◽  
Clustering Approach

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

2019 ◽  
Author(s):  
Yaser Alkhalifah ◽  
Iain Phillips ◽  
Andrea Soltoggio ◽  
Kareen Darnley ◽  
William H. Nailon ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Organic Compounds ◽  
Mass Spectra ◽  
Mass Spectrometry Data ◽  
Gas Chromatography Mass Spectrometry ◽  
Feature Clustering ◽  
Software Packages ◽  
Volatile Organic ◽  
Clustering Approach

<div>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.</div>

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

2019 ◽  
Author(s):  
Yaser Alkhalifah ◽  
Iain Phillips ◽  
Andrea Soltoggio ◽  
Kareen Darnley ◽  
William H. Nailon ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Organic Compounds ◽  
Mass Spectra ◽  
Mass Spectrometry Data ◽  
Gas Chromatography Mass Spectrometry ◽  
Feature Clustering ◽  
Software Packages ◽  
Volatile Organic ◽  
Clustering Approach

<div>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.</div>

scholarly journals iMatch: A retention index tool for analysis of gas chromatography–mass spectrometry data

2011 ◽  
Vol 1218 (37) ◽  
pp. 6522-6530 ◽  
Author(s):  
Jun Zhang ◽  
Aiqin Fang ◽  
Bing Wang ◽  
Seong Ho Kim ◽  
Bogdan Bogdanov ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Retention Index ◽  
Mass Spectrometry Data ◽  
Gas Chromatography Mass Spectrometry ◽  
Chromatography Mass Spectrometry
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