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.

Version:	0.22.0
Depends:	R (≥ 3.5.0)
Imports:	mathjaxr, ranger, readJDX, toscutil (≥ 2.8.0), withr
Suggests:	BiocManager, cachem, covr, devtools, diffobj, digest, doParallel, e1071, glmnet, glue, impute, inline, knitr, lifecycle, MassSpecWavelet, mdrb, microbenchmark, multtest, pkgbuild, pkgload, pROC, R.devices, rcmdcheck, remotes, rlang, rmarkdown, rpart, speaq, styler, testthat (≥ 3.0.0), usethis, V8, vdiffr, waldo
Published:	2026-08-09
DOI:	10.32614/CRAN.package.metabodeconplus
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/metabodeconplus/issues
License:	GPL (≥ 3)
URL:	https://github.com/spang-lab/metabodeconplus/, https://spang-lab.github.io/metabodeconplus/
NeedsCompilation:	yes
Additional_repositories:	https://spang-lab.r-universe.dev
Language:	en-US
Materials:	NEWS
CRAN checks:	metabodeconplus results

Documentation:

Reference manual:	metabodeconplus.html , metabodeconplus.pdf
Vignettes:	Get Started (source, R code) Model Fitting (source, R code)

Downloads:

Package source:	metabodeconplus_0.22.0.tar.gz
Windows binaries:	r-devel: metabodeconplus_0.22.0.zip, r-release: metabodeconplus_0.22.0.zip, r-oldrel: metabodeconplus_0.22.0.zip
macOS binaries:	r-release (arm64): metabodeconplus_0.22.0.tgz, r-oldrel (arm64): metabodeconplus_0.22.0.tgz, r-release (x86_64): metabodeconplus_0.22.0.tgz, r-oldrel (x86_64): metabodeconplus_0.22.0.tgz

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