Comparative analysis of 1 H NMR and 1 H- 13 C HSQC NMR metabolomics to understand the effects of medium composition in yeast growth

Abstract

In nuclear magnetic resonance (NMR) metabolomics, most of the studies have been focused on the analysis of one-dimensional proton (1D 1 H) NMR, whereas the analysis of other nuclei, such as 13 C, or other NMR experiments are still underrepresented. The preference of 1D 1 H NMR metabolomics lies on the fact that it has good sensitivity and a short acquisition time, but it lacks spectral resolution because it presents a high degree of overlap. In this study, the growth metabolism of yeast (Saccharomyces cerevisiae) was analyzed by 1D 1 H NMR and by two-dimensional (2D) 1 H- 13 C heteronuclear single quantum coherence (HSQC) NMR spectroscopy, leading to the detection of more than 50 metabolites with both analytical approaches. These two analyses allow for a better understanding of the strengths and intrinsic limitations of the two types of NMR approaches. The two data sets (1D and 2D NMR) were investigated with PCA, ASCA, and PLS DA chemometric methods, and similar results were obtained regardless of the data type used. However, data-analysis time for the 2D NMR data set was substantially reduced when compared with the data analysis of the corresponding 1 H NMR data set because, for the 2D NMR data, signal overlap was not a major problem and deconvolution was not required. The comparative study described in this work can be useful for the future design of metabolomics workflows, to assist in the selection of the most convenient NMR platform and to guide the posterior data analysis of biomarker selection. © 2018 American Chemical Society.