MetFlexo: An Automated Simulation of Realistic H1-NMR Spectra


MetFlexo is as an easy-to-use C package that allows the simulation of datasets of H1-NMR spectra in order to test data analysis techniques, hypotheses and experimental designs. The idea is based on transforming statistical parameters of metabolites (shifts, couplings, concentrations and magnetic field) to an NMR spectrum using chemical-physics theory. Our method helps in the deconvolution of NMR spectra and in a better determination of metabolite concentrations, as these concentrations are key in detecting diseases and abnormalities. Unlike others, this program generates NMR spectrum of biofluids with no limit on magnetic field or pH. Thus, our approach is able to produce complex NMR profiles with flexible conditions. It is also simple to implement in C, requires small storage, is easy to compute and is platform independent.

Availability: Metflexo is available for download here: