metabodecon (version 1.6.2)

simulate_spectrum: 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)
)

Value

A spectrum object as described in Metabodecon Classes.

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.

Author

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()