metabodecon

A framework for deconvolution, alignment and postprocessing of 1-dimensional (1d) nuclear magnetic resonance (NMR) spectra, resulting in a data matrix of aligned signal integrals. The deconvolution part uses the algorithm described in Koh et al. (2009) doi:10.1016/j.jmr.2009.09.003. The alignment part is based on functions from the 'speaq' package, described in Beirnaert et al. (2018) doi:10.1371/journal.pcbi.1006018 and Vu et al. (2011) doi:10.1186/1471-2105-12-405. A detailed description and evaluation of an early version of the package, 'MetaboDecon1D v0.2.2', can be found in Haeckl et al. (2021) doi:10.3390/metabo11070452.

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