New package metabodeconplus with initial version 0.22.0
Package: metabodeconplus
Title: Deconvolution, Alignment and Model Fitting of 1d NMR Spectra
Version: 0.22.0
Author: Tobias Schmidt [aut, cre, cph],
Martina Haeckl [aut, cph],
Yanren Linda Hu [ctb],
Wolfram Gronwald [aut, cph]
Maintainer: Tobias Schmidt <tobias.schmidt331@gmail.com>
Description: 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.
License: GPL (>= 3)
URL: https://github.com/spang-lab/metabodeconplus/,
https://spang-lab.github.io/metabodeconplus/
BugReports: https://github.com/spang-lab/metabodeconplus/issues
Encoding: UTF-8
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
LazyData: true
LazyDataCompression: xz
BuildManual: TRUE
Language: en-US
Additional_repositories: https://spang-lab.r-universe.dev
VignetteBuilder: knitr
NeedsCompilation: yes
Packaged: 2026-08-04 18:43:02 UTC; tschmidt
Repository: CRAN
Date/Publication: 2026-08-09 07:30:08 UTC
More information about metabodeconplus at CRAN
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