metabodecon-package: metabodecon: Deconvolution and Alignment of 1d NMR Spectra

In metabodecon: Deconvolution and Alignment of 1d NMR Spectra

metabodecon: Deconvolution and Alignment of 1d NMR Spectra

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) \Sexpr[results=rd]{tools:::Rd_expr_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) \Sexpr[results=rd]{tools:::Rd_expr_doi("10.1371/journal.pcbi.1006018")} and Vu et al. (2011) \Sexpr[results=rd]{tools:::Rd_expr_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) \Sexpr[results=rd]{tools:::Rd_expr_doi("10.3390/metabo11070452")}.

Author(s)

Maintainer: Tobias Schmidt [e-mail] [copyright holder]

Authors:

• Martina Haeckl [e-mail] [copyright holder]

• Wolfram Gronwald [e-mail] [copyright holder]

Other contributors:

• Yanren Linda Hu [e-mail] [contributor]

See Also

Useful links:

• https://github.com/spang-lab/metabodecon/

• https://spang-lab.github.io/metabodecon/

• Report bugs at https://github.com/spang-lab/metabodecon/issues

metabodecon documentation built on Nov. 5, 2025, 7:12 p.m.