Deconvolution of two-dimensional NMR spectra by fast maximum likelihood reconstruction: application to quantitative metabolomics.

ABSTRACT: We have developed an algorithm called fast maximum likelihood reconstruction (FMLR) that performs spectral deconvolution of 1D-2D NMR spectra for the purpose of accurate signal quantification. FMLR constructs the simplest time-domain model (e.g., the model with the fewest number of signals and parameters) whose frequency spectrum matches the visible regions of the spectrum obtained from identical Fourier processing of the acquired data. We describe the application of FMLR to quantitative metabolomics and demonstrate the accuracy of the method by analysis of complex, synthetic mixtures of metabolites and liver extracts. The algorithm demonstrates greater accuracy (0.5-5.0% error) than peak height analysis and peak integral analysis with greatly reduced operator intervention. FMLR has been i

SUBMITTER: Chylla RA 

PROVIDER: S-EPMC3114465 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature