Plot a Single NMR Spectrum — spec • metabom8

Plots a 1D NMR spectrum using either base R or interactive Plotly graphics.

Usage

spec(
  x,
  ppm,
  shift = c(0, 11),
  interactive = TRUE,
  name = "A",
  mode = "lines",
  base = FALSE,
  add = FALSE,
  ...
)

Arguments

x: Numeric vector. NMR spectrum intensity values.
ppm: Numeric vector. Chemical shift positions.
shift: Numeric length-2 vector. Chemical shift range to plot (e.g., c(0, 11)).
interactive: Logical. Use plotly for interactive output? Defaults to TRUE.
name: Character. Label for trace (Plotly only).
mode: Character. Plotly trace mode: 'lines', 'markers', or 'lines+markers'.
base: Logical. If TRUE, use base R plot (overrides interactive).
add: Logical. If TRUE, add to an existing base R plot.
...: Additional arguments passed to base plot() or points().

Value

If interactive = TRUE, returns a plotly object. Otherwise, returns NULL.

Examples

data(covid)
X <- covid$X
ppm <- covid$ppm
p <- spec(X[1, ], ppm, shift = c(0, 11), interactive = TRUE)
if (interactive()) p

spec(X[2, ], ppm, shift = c(0, 11), interactive = FALSE)
spec(X[3, ], ppm, shift = c(0, 11), interactive = FALSE, add = TRUE, col = 'red')