metabodecon: Deconvolution and Alignment of 1d NMR Spectra

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>.

Version:	1.2.6
Depends:	R (≥ 3.5.0)
Imports:	data.table, mathjaxr, readJDX, speaq, toscutil (≥ 2.8.0), withr
Suggests:	devtools, digest, knitr, lifecycle, microbenchmark, pkgload, rmarkdown, usethis, vdiffr, testthat (≥ 3.0.0)
Published:	2025-01-21
DOI:	10.32614/CRAN.package.metabodecon
Author:	Tobias Schmidt [aut, cre, cph], Martina Haeckl [aut, cph], Yanren Linda Hu [ctb], Wolfram Gronwald [aut, cph]
Maintainer:	Tobias Schmidt <tobias.schmidt331 at gmail.com>
BugReports:	https://github.com/spang-lab/metabodecon/issues
License:	GPL (≥ 3)
URL:	https://github.com/spang-lab/metabodecon/, https://spang-lab.github.io/metabodecon/
NeedsCompilation:	no
Language:	en-US
Materials:	NEWS
CRAN checks:	metabodecon results

Documentation:

Reference manual:

metabodecon.pdf

Downloads:

Package source:	metabodecon_1.2.6.tar.gz
Windows binaries:	r-devel: metabodecon_1.2.6.zip, r-release: not available, r-oldrel: metabodecon_1.2.6.zip
macOS binaries:	r-release (arm64): not available, r-oldrel (arm64): not available, r-release (x86_64): metabodecon_1.2.6.tgz, r-oldrel (x86_64): not available

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