<?xml version="1.0" encoding="UTF-8"?>
<oai_dc:dc xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:title>Deconvolution, Alignment and Model Fitting of 1d NMR Spectra</dc:title>
  <dc:title>R package metabodeconplus version 0.22.0</dc:title>
  <dc: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)
    &lt;doi:10.1016/j.jmr.2009.09.003&gt;. The alignment part is based on functions
    from the 'speaq' package, described in Beirnaert et al. (2018)
    &lt;doi:10.1371/journal.pcbi.1006018&gt; and Vu et al. (2011)
    &lt;doi:10.1186/1471-2105-12-405&gt;. A detailed description and evaluation of an
    early version of the package can be found in Haeckl
    et al. (2021) &lt;doi:10.3390/metabo11070452&gt;. 'metabodeconplus' is the
    actively developed successor to the 'metabodecon' package and introduces
    backwards-incompatible API changes.</dc:description>
  <dc:type>Software</dc:type>
  <dc:relation>Depends: R (&gt;= 3.5.0)</dc:relation>
  <dc:relation>Imports: mathjaxr, ranger, readJDX, toscutil (&gt;= 2.8.0), withr</dc:relation>
  <dc:relation>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 (&gt;= 3.0.0), usethis,
V8, vdiffr, waldo</dc:relation>
  <dc:creator>Tobias Schmidt &lt;tobias.schmidt331@gmail.com&gt;</dc:creator>
  <dc:publisher>Comprehensive R Archive Network (CRAN)</dc:publisher>
  <dc:contributor>Tobias Schmidt [aut, cre, cph],
  Martina Haeckl [aut, cph],
  Yanren Linda Hu [ctb],
  Wolfram Gronwald [aut, cph]</dc:contributor>
  <dc:rights>GPL (&gt;= 3)</dc:rights>
  <dc:date>2026-08-09</dc:date>
  <dc:format>application/tgz</dc:format>
  <dc:identifier>https://CRAN.R-project.org/package=metabodeconplus</dc:identifier>
  <dc:identifier>doi:10.32614/CRAN.package.metabodeconplus</dc:identifier>
  <dc:language>en-US</dc:language>
</oai_dc:dc>
