An R-Package for the Deconvolution and Integration of 1D NMR Data: MetaboDecon1D
Martina Häckl, Philipp Tauber, Frank Schweda, Helena U. Zacharias, Michael Altenbuchinger, Peter J. Oefner, Wolfram Gronwald
Abstract
NMR spectroscopy is a widely used method for the detection and quantification of metabolites in complex biological fluids. However, the large number of metabolites present in a biological sample such as urine or plasma leads to considerable signal overlap in one-dimensional NMR spectra, which in turn hampers both signal identification and quantification. As a consequence, we have developed an easy to use R-package that allows the fully automated deconvolution of overlapping signals in the underlying Lorentzian line-shapes. We show that precise integral values are computed, which are required to obtain both relative and absolute quantitative information. The algorithm is independent of any knowledge of the corresponding metabolites, which also allows the quantitative description of features of yet unknown identity.