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>.
| Version: |
1.6.2 |
| 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 |
| Published: |
2025-09-17 |
| DOI: |
10.32614/CRAN.package.metabodecon |
| 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/metabodecon/issues |
| License: |
GPL (≥ 3) |
| URL: |
https://github.com/spang-lab/metabodecon/,
https://spang-lab.github.io/metabodecon/ |
| NeedsCompilation: |
no |
| Additional_repositories: |
https://spang-lab.r-universe.dev |
| Language: |
en-US |
| Materials: |
NEWS |
| CRAN checks: |
metabodecon results |