A simulated dataset generated from the <a href="https://spang-lab.github.io/metabodecon/articles/Datasets.html#Blood">Blood</a>
dataset.

datasets

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>.

Tobias Schmidt

metabodecon

Deconvolution and Alignment of 1d NMR Spectra

Martina Haeckl

Yanren Linda Hu

Wolfram Gronwald

sim function

A <code>spectra</code> object consisting of 16 <code>spectrum</code> objects, where each spectrum
contains 2048 datapoints ranging from 3.60 to 3.29 ppm. For details about
<code>spectrum</code> and <code>spectra</code> objects see <a href="https://spang-lab.github.io/metabodecon/articles/Classes.html">Metabodecon Classes</a>.

Format

A simulated dataset generated from the <a href='https://spang-lab.github.io/metabodecon/articles/Datasets.html#Blood'>Blood</a>
dataset.

The Sim Dataset — sim

A <code>spectra</code> object consisting of 16 <code>spectrum</code> objects, where each spectrum
contains 2048 datapoints ranging from 3.60 to 3.29 ppm. For details about
<code>spectrum</code> and <code>spectra</code> objects see <a href='https://spang-lab.github.io/metabodecon/articles/Classes.html'>Metabodecon Classes</a>.

sim: The Sim Dataset

Description

Usage

Arguments

Format