Higher level plotting function to overlay NMR spectra (ggplot2 based)

Plotting overlayed NMR specra. This function is based on ggplot2, a high-level plotting R package. For large ppm ranges the computation time is relatively long, so the chemical shift range should be as small as possible. For list argument an, the first element describes the colour and must be defined (even if it is only a single value). If colour and line width are specified, then at least one list elements of an must have the same length as X.

specOverlay(
  X,
  ppm = NULL,
  shift = c(-0.01, 0.01),
  an = list("facet", "col", "ltype"),
  alp = 0.7,
  size = 0.5,
  title = "",
  ...
)

Arguments

X	Input NMR data matrix with row representing spectra.
ppm	ppm vector with its length equals to nrow(X).
shift	Chemical shift area to be plotted. This should be kept as small as possible (see Details).
an	List with one to three elements specifying facetting, colour and linetype (see Details).
alp	Alpha value for lines (number between 0 and 1 whereas 0 is fully transparent and 1 is fully opaque).
size	Line width (0.5 is a good start).
title	Plot title.
...	Additional paramters passed on to ggplot's facet function.

Value

ggplot2 plot object

NA

Author

torben.kimhofer@murdoch.edu.au

Examples

data(covid)
panel=sample(c('A', 'B'), nrow(X), replace = TRUE)
specOverlay(X, shift=c(5.15, 4.6), an=list(panel, Date=meta$a_DATE, AUNM=meta$a_AUNM))
#> Error in seq.default(shift[1], shift[2], by = abs(diff(shift))/20): wrong sign in 'by' argument
specOverlay(X, shift=c(5.15, 5.3), an=list(panel, RunOrder=as.numeric(meta$a_DATE), AUNM=meta$a_AUNM))