align: Align Spectra

In metabodecon: Deconvolution and Alignment of 1d NMR Spectra

Align Spectra

Description

Align signals across a list of deconvoluted spectra using the 'CluPA' algorithm 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 plus the additional peak combination described in combine_peaks().

Usage

align(x, maxShift = 50, maxCombine = 5, verbose = TRUE, install_deps = NULL)

Arguments

x	An object of type decons1 or decons2 as described in Metabodecon Classes. To align decons0 objects (as returned by the now deprecated MetaboDecon1D), you can use as_decons2() to convert it to a decons2 object first.
maxShift	Maximum number of points along the "ppm-axis" a value can be moved by the 'speaq' package. 50 is a suitable starting value for plasma spectra with a digital resolution of 128K. Note that this parameter has to be individually optimized depending on the type of analyzed spectra and the digital resolution. For urine which is more prone to chemical shift variations this value most probably has to be increased. Passed as argument maxShift to speaq_align().
maxCombine	Amount of adjacent columns which may be combined for improving the alignment. Passed as argument range to combine_peaks().
verbose	Whether to print additional information during the alignment process.
install_deps	Alignment relies on the 'speaq' package, which itself relies on the 'MassSpecWavelet' and 'impute' packages. Both, 'MassSpecWavelet' and 'impute' are not available on CRAN, but can be installed from Bioconductor or R-Universe. If install_deps=TRUE, these packages will be automatically installed from R-Universe without asking for confirmation. If install_deps=NULL (default), the user will be asked for confirmation before installing missing dependencies. If asking for confirmation is not possible or install_deps=FALSE, the function will raise an error if the packages are not installed.

Value

An object of type align as described in Metabodecon Classes.

Author(s)

2024-2025 Tobias Schmidt: initial version.

Examples

if (interactive()) {
    # Example requires an interactive R session, because in case of missing
    # dependencies the user will be asked for confirmation to install them.
    decons <- deconvolute(sim[1:2], sfr = c(3.55, 3.35))
    aligned <- align(decons)
}

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