Statistical Total Correlation Spectroscopy (STOCSY)

Statistical Total Correlation Spectroscopy (STOCSY)

stocsy(X, ppm, driver, plotting = TRUE, title = NULL)

Arguments

X	Numeric matrix or dataframe where each row represents a NMR spectrum and each column a chemical shift variable.
ppm	num array of chemical shift variables, matched to columns in X
driver	num, chemical shift indicating STOCSY driver signal
plotting	logical, indicing if results should be plotted
title	char, plot title

Value

S4 object of class stocsy1d_metabom8

NA

See also

Other NMR: alignSegment(), bline(), excise1d(), get.idx(), lw(), matspec(), noise.est(), normErectic(), plotload(), ppick(), read1d_raw(), read1d(), specload(), spec(), stocsy1d_metabom8-class, storm()

Author

torben.kimhofer@murdoch.edu.au

Examples

data(covid)
stcy_glucose=stocsy(X, ppm, driver=5.233)
plotStocsy(stcy_glucose, shift=c(5.15, 5.30), title='Alpha-anomeric proton of glucose (doublet)')
points(speaks[[1]]$ppm, speaks[[1]]$Int, col=factor(speaks[[1]]$type))
#> Error in points(speaks[[1]]$ppm, speaks[[1]]$Int, col = factor(speaks[[1]]$type)): object 'speaks' not found