GC-HRMS processing tools for untargeted metabolomics
Résumé
Metabolomics and related sciences use a combination of analytical and statistical approaches to qualitatively and quantitatively analyze small molecules present in a biological system to answer biological questions. Metabolomics and untargeted studies require the maximization of compounds detected in the analysis, while the results must be reproducible and robust. Gas chromatography-mass spectrometry (GC-MS) is a commonly used technology in metabolomics research thanks to the high sensitivity and high throughput, as well as the wealth of databases [1, 2].
Prior to downstream statistical and functional analysis, the data must first be pre-processed, so that individual peaks are identified, stored and recorded in a two dimensions’ table, while irrelevant noise data must be removed. Despite many software available on the market (e.g. XCMS, metaMS, mzMine, GNPS-GC), these steps are still challenging, and paradoxically some steps are even more difficult for high resolution GC-MS (ToF or Orbitrap).
In fact, if low resolution GC-MS can benefit from standard operating procedures for data processing and compound annotation steps, thanks to well established databases such as NIST, Golm... it is a different story for high resolution GC-MS. Both technologies share similarities that allow the use of common tools and practices, but some challenges remain to be overcome for a full and deep exploitation of the power of high resolution MS [3]. To this end, we have evaluated several existing software solutions and have started to build a GC-Orbitrap database.
[1] Papadimitropoulos MP, Vasilopoulou CG, Maga-Nteve C, Klapa MI. Untargeted GC-MS Metabolomics. Methods Mol Biol. 2018;1738:133-147. doi:10.1007/978-1-4939-7643-0_9
[2] Beale DJ, Pinu FR, Kouremenos KA, et al. Review of recent developments in GC-MS approaches to metabolomics-based research. Metabolomics. 2018;14(11):152. Published 2018 Nov 17. doi:10.1007/s11306-018-1449-2
[3] Misra BB. Advances in high resolution GC-MS technology: a focus on the application of GC-Orbitrap-MS in metabolomics and exposomics for FAIR practices. Anal Methods. 2021;13(20):2265-2282. doi:10.1039/d1ay00173f
Domaines
Chimie analytique
Origine : Fichiers produits par l'(les) auteur(s)