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 |