A framework for deconvolution, alignment and postprocessing of 1D NMR spectra, resulting in a data matrix of aligned signal integrals. The deconvolution part uses the algorithm described in Koh et al. (2009). The alignment part is based on functions from the ‘speaq’ package, described in Beirnaert et al. (2018) and Vu et al. (2011). A detailed description and evaluation of an early version of the package, ‘MetaboDecon1D v0.2.2’, can be found in Haeckl et al. (2021).
Installation
To install the development version from GitHub use:
install.packages("pak")
pak::pkg_install("spang-lab/metabodeconplus")Usage
At Getting Started you can see an example how metabodeconplus can be used to deconvolute an existing data set, followed by alignment of the data and some additional postprocessing steps, resulting in a data matrix of aligned signal integrals.
At Function Reference you get an overview of all functions provided by metabodeconplus.
Documentation
metabodeconplus’s documentation is available at spang-lab.github.io/metabodeconplus. It includes pages about