A flexible tool to correct superimposed mass isotopologue distributions in GC-APCI-MS flux experiments
- 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 isThe 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.…
| Author details: | Jennifer Langenhan, Carsten Jaeger, Katharina BaumORCiDGND, Mareike Simon, Jan LisecORCiD |
|---|---|
| DOI: | https://doi.org/10.3390/metabo12050408 |
| ISSN: | 2218-1989 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/35629912 |
| Title of parent work (English): | Metabolites |
| Publisher: | MDPI |
| Place of publishing: | Basel |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2022/04/29 |
| Publication year: | 2022 |
| Release date: | 2024/04/12 |
| Tag: | CorMID; R package; atmospheric pressure chemical ionization; enrichment calculation; experiments; flux; mass isotopologue distribution |
| Volume: | 12 |
| Issue: | 5 |
| Article number: | 408 |
| Number of pages: | 10 |
| Funding institution: | SALSA (School of Analytical Sciences Adlershof, Albert-Einstein-Strasse; Berlin, Germany) |
| Organizational units: | An-Institute / Hasso-Plattner-Institut für Digital Engineering gGmbH |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 52 Astronomie / 520 Astronomie und zugeordnete Wissenschaften |
| Peer review: | Referiert |
| Publishing method: | Open Access / Gold Open-Access |
| DOAJ gelistet | |
| License (German): |  CC-BY - Namensnennung 4.0 International |
