Methods for quantitative analysis of metabolic mixtures by 2D ¹³C-constant-time TOCSY NMR spectroscopy

摘要

This disclosure provides for new methods for quantification of metabolite concentrations in metabolomics studies, which addresses the difficulties in quantification through 1D peak integrals due to significant peak overlaps in metabolomics samples. For samples from uniformly ¹³C-labeled organisms the 2D NMR ¹³C-¹³C constant-time (CT) TOCSY experiment provides high-resolution information about individual metabolites that allows their identification via database searching or, in the case of novel compounds, through the reconstruction of their backbone-carbon topology. This disclosure further demonstrates using CT-TOCSY spectra for quantification purposes.