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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 |
| Reference manual: | metabodecon.html , metabodecon.pdf |
| Vignettes: |
Get Started (source, R code) |
| Package source: | metabodecon_1.6.2.tar.gz |
| Windows binaries: | r-devel: metabodecon_1.6.2.zip, r-release: metabodecon_1.6.2.zip, r-oldrel: metabodecon_1.6.2.zip |
| macOS binaries: | r-release (arm64): metabodecon_1.6.2.tgz, r-oldrel (arm64): metabodecon_1.6.2.tgz, r-release (x86_64): metabodecon_1.6.2.tgz, r-oldrel (x86_64): metabodecon_1.6.2.tgz |
| Old sources: | metabodecon archive |
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These binaries (installable software) and packages are in development.
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