Moving beyond the van Krevelen Diagram: A New Stoichiometric Approach for Compound Classification in Organisms. Academic Article uri icon


  • van Krevelen diagrams (O/C vs H/C ratios of elemental formulas) have been widely used in studies to obtain an estimation of the main compound categories present in environmental samples. However, the limits defining a specific compound category based solely on O/C and H/C ratios of elemental formulas have never been accurately listed or proposed to classify metabolites in biological samples. Furthermore, while O/C vs H/C ratios of elemental formulas can provide an overview of the compound categories, such classification is inefficient because of the large overlap among different compound categories along both axes. We propose a more accurate compound classification for biological samples analyzed by high-resolution mass spectrometry based on an assessment of the C/H/O/N/P stoichiometric ratios of over 130000 elemental formulas of compounds classified in 6 main categories: lipids, peptides, amino sugars, carbohydrates, nucleotides, and phytochemical compounds (oxy-aromatic compounds). Our multidimensional stoichiometric compound classification (MSCC) constraints showed a highly accurate categorization of elemental formulas to the main compound categories in biological samples with over 98% of accuracy representing a substantial improvement over any classification based on the classic van Krevelen diagram. This method represents a signficant step forward in environmental research, especially ecological stoichiometry and eco-metabolomics studies, by providing a novel and robust tool to improve our understanding of the ecosystem structure and function through the chemical characterization of biological samples.

published proceedings

  • Anal Chem

altmetric score

  • 5

author list (cited authors)

  • Rivas-Ubach, A., Liu, Y., Bianchi, T. S., Toli, N., Jansson, C., & Paa-Toli, L.

citation count

  • 93

complete list of authors

  • Rivas-Ubach, Albert||Liu, Yina||Bianchi, Thomas S||Tolić, Nikola||Jansson, Christer||Paša-Tolić, Ljiljana

publication date

  • May 2018