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A flexible tool to correct superimposed mass isotopologue distributions in GC-APCI-MS flux experiments

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Item Type:Article
Title:A flexible tool to correct superimposed mass isotopologue distributions in GC-APCI-MS flux experiments
Creators Name:Langenhan, J., Jaeger, C., Baum, K., Simon, M. and Lisec, J.
Abstract:The investigation of metabolic fluxes and metabolite distributions within cells by means of tracer molecules is a valuable tool to unravel the complexity of biological systems. Technological advances in mass spectrometry (MS) technology such as atmospheric pressure chemical ionization (APCI) coupled with high resolution (HR), not only allows for highly sensitive analyses but also broadens the usefulness of tracer-based experiments, as interesting signals can be annotated de novo when not yet present in a compound library. However, several effects in the APCI ion source, i.e., fragmentation and rearrangement, lead to superimposed mass isotopologue distributions (MID) within the mass spectra, which need to be corrected during data evaluation as they will impair enrichment calculation otherwise. Here, we present and evaluate a novel software tool to automatically perform such corrections. We discuss the different effects, explain the implemented algorithm, and show its application on several experimental datasets. This adjustable tool is available as an R package from CRAN.
Keywords:Mass Isotopologue Distribution, Enrichment Calculation, Flux Experiments, Atmospheric Pressure Chemical Ionization, R Package, CorMID
Source:Metabolites
ISSN:2218-1989
Publisher:MDPI
Volume:12
Number:5
Page Range:408
Date:29 April 2022
Official Publication:https://doi.org/10.3390/metabo12050408
PubMed:View item in PubMed

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