scholarly journals Mining mass spectrometry data: Using new computational tools to find novel organic compounds in complex environmental mixtures

2017 ◽  
Vol 110 ◽  
pp. 92-99 ◽  
Author(s):  
Krista Longnecker ◽  
Elizabeth B. Kujawinski
2019 ◽  
Author(s):  
Yaser Alkhalifah ◽  
Iain Phillips ◽  
Andrea Soltoggio ◽  
Kareen Darnley ◽  
William H. Nailon ◽  
...  

<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>


2019 ◽  
Author(s):  
Yaser Alkhalifah ◽  
Iain Phillips ◽  
Andrea Soltoggio ◽  
Kareen Darnley ◽  
William H. Nailon ◽  
...  

<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>


Metabolites ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 105
Author(s):  
Krista Longnecker ◽  
Elizabeth B. Kujawinski

Metabolomics is a tool with immense potential for providing insight into the impact of biological processes on the environment. Here, we used metabolomics methods to characterize intracellular metabolites within marine microorganisms during a manipulation experiment that was designed to test the impact of two sources of microbial mortality, protozoan grazing and viral lysis. Intracellular metabolites were analyzed with targeted and untargeted mass spectrometry methods. The treatment with reduced viral mortality showed the largest changes in metabolite concentrations, although there were organic compounds that shifted when the impact of protozoan grazers was reduced. Intracellular concentrations of guanine, phenylalanine, glutamic acid, and ectoine presented significant responses to changes in the source of mortality. Unexpectedly, variability in metabolite concentrations were not accompanied by increases in microbial abundance which indicates that marine microorganisms altered their internal organic carbon stores without changes in biomass or microbial growth. We used Weighted Correlation Network Analysis (WGCNA) to identify correlations between the targeted and untargeted mass spectrometry data. This analysis revealed multiple unknown organic compounds were correlated with compatible solutes, also called osmolytes or chemical chaperones, which emphasizes the dominant role of compatible solutes in marine microorganisms.


2007 ◽  
Vol 177 (4S) ◽  
pp. 52-53
Author(s):  
Stefano Ongarello ◽  
Eberhard Steiner ◽  
Regina Achleitner ◽  
Isabel Feuerstein ◽  
Birgit Stenzel ◽  
...  

2007 ◽  
Vol 3 (2) ◽  
pp. 127-147 ◽  
Author(s):  
Anestis Antoniadis ◽  
Jeremie Bigot ◽  
Sophie Lambert-Lacroix ◽  
Frederique Letue

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