Automated Processing and Statistical Analysis of NMR spectra obtained from Arabidopsis thaliana Extracts

To cope with vast amounts of data produced by metabolomic and mixture analysis using NMR, the employed analysis techniques and tools are very important. In this paper, we demonstrate quantitative 1 H and 2D-JRES NMR analysis of Arabidopsis thaliana extracts utilizing our ImatraNMR and SimpeleNMR software to automate the processing the spectra, extracting data, and perform statistical analysis of the results. Metabolomes of four different strains of Arabidopsis thaliana are analyzed under control conditions and during acute ozone exposure. Key differences are identified between accessions Col-0 and Cvi-0 (epithionitriles, iberin nitrile) and ozone damage associated metabolite(s) can be identified. Sample stability is also addressed.