Package: metabodeconplus
Title: Deconvolution, Alignment and Model Fitting of 1d NMR Spectra
Version: 0.22.0
Authors@R: c(
    person(given = "Tobias",
           family = "Schmidt",
           role = c("aut", "cre", "cph"),
           email = "tobias.schmidt331@gmail.com"),
    person(given = "Martina",
           family = "Haeckl",
           role = c("aut", "cph"),
           email = "martina.haeckl@stud.uni-regensburg.de"),
    person(given = "Yanren Linda",
           family = "Hu",
           role = c("ctb"),
           email = "yanren-linda.hu@klinik.uni-regensburg.de"),
    person(given = "Wolfram",
           family = "Gronwald",
           role = c("aut", "cph"),
           email = "wolfram.gronwald@klinik.uni-regensburg.de")
    )
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
biocViews: NMR, Deconvolution
Encoding: UTF-8
RoxygenNote: 7.3.3
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
Config/testthat/edition: 3
Config/testthat/parallel: true
Config/testthat/start-first: read_spectrum, download_example_datasets,
        cache_example_datasets, align, mcmapply, datadir,
        get_decon_params, generate_lorentz_curves, smooth_signals2,
        speaq_align
RdMacros: mathjaxr
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
Built: R 4.5.3; x86_64-w64-mingw32; 2026-09-03 02:17:25 UTC; windows
Archs: x64
