Optimizing targeted/untargeted metabolomics by automating gas chromatography/mass spectrometry workflows

•Automated analysis of GC–GC/MS data to produce detailed metabolomic databases.•Mass spectrum subtraction of target compounds to identify non-target compounds.•Quantitative targeted and non-target analysis by GC/MS analysis. New database building and MS subtraction algorithms have been developed for...

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Bibliographic Details
Published in:Journal of Chromatography A 2017-07, Vol.1505, p.96-105
Main Authors: Robbat, Albert, Kfoury, Nicole, Baydakov, Eugene, Gankin, Yuriy
Format: Article
Language:English
Subjects:
Annotated database building
GC/MS
GC–GC/MS
MS subtraction
Spectral deconvolution
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Summary:•Automated analysis of GC–GC/MS data to produce detailed metabolomic databases.•Mass spectrum subtraction of target compounds to identify non-target compounds.•Quantitative targeted and non-target analysis by GC/MS analysis. New database building and MS subtraction algorithms have been developed for automated, sequential two-dimensional gas chromatography/mass spectrometry (GC–GC/MS). This paper reports the first use of a database building tool, with full mass spectrum subtraction, that does not rely on high resolution MS data. The software was used to automatically inspect GC–GC/MS data of high elevation tea from Yunnan, China, to build a database of 350 target compounds. The database was then used with spectral deconvolution to identify 285 compounds by GC/MS of the same tea. Targeted analysis of low elevation tea by GC/MS resulted in the detection of 275 compounds. Non-targeted analysis, using MS subtraction, yielded an additional eight metabolites, unique to low elevation tea.
ISSN:0021-9673
DOI:10.1016/j.chroma.2017.05.017