Poster Presentation AUS-oMicS 2025

A Comparative Study of Methanol Solvent Systems for NMR and FT-ICR-MS Untargeted Metabolomics of Australian Native Fruit (120065)

Selina Fyfe 1 2 , Philippe Schmitt-Kopplin 3 4 , Mourad Harir 3 4 , Rychlik Michael 1 4 , Heather E Smyth 1 , Yasmina Sultanbawa 1 , Horst Joachim Schirra 2 5 6
  1. Queensland Alliance for Agriculture and Food Innovation, The University of Queensland, Brisbane, QLD, Australia
  2. Institute for Biomedicine and Glycomics, Griffith University, Nathan, QLD, Australia
  3. Research Unit Analytical BioGeoChemistry, Helmholtz Munich, 85764 Neuherberg, Germany
  4. Chair of Analytical Food Chemistry, Technical University of Munich, Freising, Germany
  5. School of Environment and Science, Griffith University, Nathan, QLD, Australia
  6. Centre for Advanced Imaging, The University of Queensland, Brisbane, QLD, Australia

Study protocols and methods for food extraction are vital parts of foodomics analysis, but the decisions for the solvent systems to use are often made by assumption rather than by systematic testing.  This study aims to find the optimal solvent system to study ripe fruit flesh of Australian green plums (Buchanania obovata).  It systematically compares methanol/water-based extraction solvent systems for untargeted metabolomics analysis using both nuclear magnetic resonance (NMR) spectroscopy and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS).  The pooled green plum flesh was extracted with methanol concentrations of 0%, 20%, 50%, 70%, 85% and 100% (v/v) in water.  The NMR analysis identified 38 compounds, with 19 of them quantified at varying volumes of metabolites extracted by different systems.  The FT-ICR-MS analysis detected 3375 mass signals with molecular formulas.  To understand the differences between solvent systems, the results were analysed using graphs of compound concentrations, Principal Component Analysis, unique and common analysis, Van Krevelen classifications, and Multidimensional Stoichiometric Compound Classification.  The results show that no single solvent system optimised all parameters.  Different methanol/water systems extract different compounds and quantities of them.  When comparing the differences between the solvent systems, 100% methanol is the optimal methanol/water-based solvent for extracting green plums for NMR and FT-ICR-MS analysis.