Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction.

We introduce a cheminformatics approach that combines highly selective and orthogonal structure elucidation parameters; accurate mass, MS/MS (MS²), and NMR into a single analysis platform to accurately identify unknown metabolites in untargeted studies. The approach starts with an unknown LC-MS feature, and then combines the experimental MS/MS and NMR information of the unknown to effectively filter out the false positive candidate structures based on their predicted MS/MS and NMR spectra. We demonstrate the approach on a model mixture, and then we identify an uncatalogued secondary metabolite in Arabidopsis thaliana. The NMR/MS² approach is well suited to the discovery of new metabolites in plant extracts, microbes, soils, dissolved organic matter, food extracts, biofuels, and biomedical samples, facilitating the identification of metabolites that are not present in experimental NMR and MS metabolomics databases.

Phosphorus supply drives nonlinear responses of cottonwood (Populus deltoides) to increases in CO2 concentration from glacial to future concentrations.

SUMMARY: *Despite the importance of nutrient availability in determining plant responses to climate change, few studies have addressed the interactive effects of phosphorus (P) supply and rising atmospheric CO(2) concentration ([CO(2)]) from glacial to modern and future concentrations on tree seedling growth. *The objective of our study was to examine interactive effects across a range of P supply (six concentrations from 0.004 to 0.5 mM) and [CO(2)] (200 (glacial), 350 (modern) and 700 (future) ppm) on growth, dry mass allocation, and light-saturated photosynthesis (A(sat)) in Populus deltoides (cottonwood) seedlings grown in well-watered conditions. *Increasing [CO(2)] from glacial to modern concentrations increased growth by 25% across P treatments, reflecting reduced [CO(2)] limitations to photosynthesis and increased A(sat). Conversely, the growth response to future [CO(2)] was very sensitive to P supply. Future [CO(2)] increased growth by 80% in the highest P supply but only by 7% in the lowest P supply, reflecting P limitations to A(sat), leaf area and leaf area ratio (LAR), compared with modern [CO(2)]. *Our results suggest that future [CO(2)] will minimally increase cottonwood growth in low-P soils, but in high-P soils may stimulate production to a greater extent than predicted based on responses to past increases in [CO(2)]. Our results indicate that the capacity for [CO(2)] stimulation of cottonwood growth does not decline as [CO(2)] rises from glacial to future concentrations.