Moving beyond the van Krevelen Diagram: A New Stoichiometric Approach for Compound Classification in Organisms
[1];
[1];
- Environmental Molecular Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States
- Environmental Molecular Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States; Geochemical and Environmental Research Group, Texas A&,M University, College Station, Texas 77845, United States
- Department of Geological Sciences, University of Florida, Gainesville, Florida 32611-2120, United States
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 130,000 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 significant step forward in environmental research, especially ecological stoichiometry and eco-metabolomics studies, by providing a novel and robust tool to further our understanding the ecosystem structure and function through the chemical characterization of different biological samples.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1455292
- Report Number(s):
- PNNL-SA-134250; 49714; 50098; CJ0100000
- Journal Information:
- Analytical Chemistry, Vol. 90, Issue 10; ISSN 0003-2700
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
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