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Article

A Flexible Tool to Correct Superimposed Mass Isotopologue Distributions in GC-APCI-MS Flux Experiments

1
Bundesanstalt für Materialforschung und -Prüfung (BAM), Division 1 Analytical Chemistry, Richard-Willstätter-Straße 11, 12489 Berlin, Germany
2
School of Analytical Sciences Adlershof (SALSA), Humboldt-Universität Zu Berlin, Albert-Einstein-Straße 5, 12489 Berlin, Germany
3
Max-Delbrück-Center for Molecular Medicine (MDC), Mathematical Modeling of Cellular Processes, Robert-Rössle-Straße 10, 13125 Berlin, Germany
4
Hasso Plattner Institute, Digital Engineering Faculty, University of Potsdam, Prof.-Dr.-Helmert-Straße 2-3, 14482 Potsdam, Germany
*
Author to whom correspondence should be addressed.
Academic Editor: Pawel Lorkiewicz
Metabolites 2022, 12(5), 408; https://doi.org/10.3390/metabo12050408
Received: 29 March 2022 / Revised: 14 April 2022 / Accepted: 28 April 2022 / Published: 29 April 2022
(This article belongs to the Special Issue Stable Isotope Guided Metabolomics II)
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. View Full-Text
Keywords: mass isotopologue distribution; enrichment calculation; flux experiments; atmospheric pressure chemical ionization; R package; CorMID mass isotopologue distribution; enrichment calculation; flux experiments; atmospheric pressure chemical ionization; R package; CorMID
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MDPI and ACS Style

Langenhan, J.; Jaeger, C.; Baum, K.; Simon, M.; Lisec, J. A Flexible Tool to Correct Superimposed Mass Isotopologue Distributions in GC-APCI-MS Flux Experiments. Metabolites 2022, 12, 408. https://doi.org/10.3390/metabo12050408

AMA Style

Langenhan J, Jaeger C, Baum K, Simon M, Lisec J. A Flexible Tool to Correct Superimposed Mass Isotopologue Distributions in GC-APCI-MS Flux Experiments. Metabolites. 2022; 12(5):408. https://doi.org/10.3390/metabo12050408

Chicago/Turabian Style

Langenhan, Jennifer, Carsten Jaeger, Katharina Baum, Mareike Simon, and Jan Lisec. 2022. "A Flexible Tool to Correct Superimposed Mass Isotopologue Distributions in GC-APCI-MS Flux Experiments" Metabolites 12, no. 5: 408. https://doi.org/10.3390/metabo12050408

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