TY  - JOUR
A1  - Langenhan, Jennifer
A1  - Jaeger, Carsten
A1  - Baum, Katharina
A1  - Simon, Mareike
A1  - Lisec, Jan
T1  - A flexible tool to correct superimposed mass isotopologue distributions in GC-APCI-MS flux experiments
T2  - Metabolites
N2  - 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.
KW  - mass isotopologue distribution
KW  - enrichment calculation
KW  - flux
KW  - experiments
KW  - atmospheric pressure chemical ionization
KW  - R package
KW  - CorMID
Y1  - 2022
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/63102
SN  - 2218-1989
VL  - 12
IS  - 5
PB  - MDPI
CY  - Basel
ER  -