simulate_spectrum: Simulate a 1D NMR Spectrum

In metabodecon: Deconvolution and Alignment of 1d NMR Spectra

Simulate a 1D NMR Spectrum

Description

Simulates a 1D NMR spectrum based on the provided parameters.

Usage

simulate_spectrum(
  name = "sim_00",
  seed = sum(utf8ToInt(name)),
  ndp = 2048,
  npk = 10,
  csres = 0.00015,
  cs = seq(from = 3.6, length.out = ndp, by = -csres),
  pkr = quantile(cs, c(0.25, 0.75)),
  fqref = 600252806.95,
  x0 = sort(runif(npk, pkr[1], pkr[2])),
  A = runif(npk, 2.5, 20) * 1000,
  lambda = runif(npk, 0.9, 1.3)/1000,
  noise = rnorm(length(cs), sd = 1200)
)

Arguments

name	The name of the spectrum.
seed	The seed for the random number generator.
ndp	The number of data points in the spectrum.
npk	The number of peaks in the spectrum.
csres	The chemical shift resolution in PPM.
cs	The vector of chemical shifts in PPM.
pkr	The start and stop of the peak region in PPM.
fqref	The reference frequency in Hz.
x0	The peak center positions in PPM.
A	The peak area parameter.
lambda	The peak width parameter.
noise	The noise to add to the spectrum.

Value

A spectrum object as described in Metabodecon Classes.

Author(s)

2024-2025 Tobias Schmidt: initial version.

Examples

simA <- simulate_spectrum("simA")
simA_copy <- simulate_spectrum("simA")
simB <- simulate_spectrum("simB")
simC <- simulate_spectrum("simC", npk = 20)
plot_spectrum(simC)
if (!identical(simA, simA_copy)) stop()
if ( identical(simA, simB     )) stop()

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