alignSpectra {ASICS} | R Documentation |
Align spectra of a data frame by a method based on the CluPA algorithm (Vu et al., (2011))
alignSpectra(spectra, reference = NULL, max.shift = 0.02, ncores = 1, verbose = TRUE)
spectra |
Data frame with spectra in columns and chemical shift in rows. Colnames of this data frame correspond to pure metabolite names and rownames to chemical shift grid (in ppm). |
reference |
Index of the reference spectrum used for the alignment.
Default to |
max.shift |
Maximum shift allowed for the alignment. Default to 0.002. |
ncores |
Number of cores used in parallel evaluation. Default to
|
verbose |
A boolean value to allow print out process information. |
A data frame with aligned spectra in columns and chemical shifts (in ppm) in rows.
Vu, T. N., Valkenborg, D., Smets, K., Verwaest, K. A., Dommisse, R., Lemiere, F., ... & Laukens, K. (2011). An integrated workflow for robust alignment and simplified quantitative analysis of NMR spectrometry data. BMC Bioinformatics, 12(1), 405.
current_path <- system.file("extdata", package = "ASICS") spectra_data <- importSpectra(name.dir = current_path, name.file = "spectra_example.txt", type.import = "txt") spectra_align <- alignSpectra(spectra_data)