metabodeconplus

Deconvolution, Alignment and Model Fitting of 1d NMR Spectra

An integrated framework for deconvolution, alignment and postprocessing of 1-dimensional (1d) nuclear magnetic resonance (NMR) spectra, extended with end-to-end model fitting that turns the resulting matrix of aligned signal integrals into classification models. 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 can be found in Haeckl et al. (2021) <doi:10.3390/metabo11070452>. 'metabodeconplus' is the actively developed successor to the 'metabodecon' package and introduces backwards-incompatible API changes.

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