Package: metabodecon
Title: Deconvolution and Alignment of 1d NMR Spectra
Version: 1.6.2
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")
    )
Description: 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>.
License: GPL (>= 3)
URL: https://github.com/spang-lab/metabodecon/,
        https://spang-lab.github.io/metabodecon/
BugReports: https://github.com/spang-lab/metabodecon/issues
biocViews: NMR, Deconvolution
Encoding: UTF-8
RoxygenNote: 7.3.2
Depends: R (>= 3.5.0)
Imports: data.table, mathjaxr, readJDX, speaq, toscutil (>= 2.8.0),
        withr
Suggests: covr, devtools, diffobj, digest, glue, impute, knitr,
        lifecycle, MassSpecWavelet, mdrb, microbenchmark, pkgbuild,
        pkgload, R.devices, rcmdcheck, remotes, rmarkdown, testthat (>=
        3.0.0), usethis, V8, vdiffr, waldo
LazyData: true
Config/testthat/edition: 3
Config/testthat/parallel: true
Config/testthat/start-first: install_mdrb, read_spectrum,
        download_example_datasets, cache_example_datasets, align,
        mcmapply, datadir, get_decon_params, generate_lorentz_curves,
        smooth_signals, speaq_align
RdMacros: mathjaxr
BuildManual: TRUE
Language: en-US
Additional_repositories: https://spang-lab.r-universe.dev
VignetteBuilder: knitr
NeedsCompilation: no
Packaged: 2025-09-17 19:02:30 UTC; tobi
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>
Repository: CRAN
Date/Publication: 2025-09-17 19:20:02 UTC
Built: R 4.4.3; ; 2026-03-27 21:14:00 UTC; windows
