Fit peaks from a table of chemical shifts

Usage

fit_peaks(
  spec_list,
  cs_mat,
  fit_prev = NULL,
  spec_ord = 1:2,
  omega0_plus = c(0.075, 0.75),
  r2_start = 5,
  r2_bounds = c(0.5, 20),
  sc_start = NULL,
  sc_bounds = c(0, Inf),
  positive_only = TRUE,
  plot_fit_stages = TRUE
)

Arguments

spec_list: list of spectra
cs_mat: matrix of chemical shifts
fit_prev: optional previous fit parameters
spec_ord: order of spectral dimensions
omega0_plus: omega0 bounds for each dimension
r2_start: starting r2 values
r2_bounds: numeric vector of length 2 with r2 bounds
sc_start: starting scalar coupling values
sc_bounds: numeric vector of length 2 with scalar coupling bounds
positive_only: logical indicating whether to constrain m0 to be positive
plot_fit_stages: logical indicating whether to plot intermediate fits

Value

A fitted parameter `list` (fit-output structure) containing fitted values in `fit_list` plus the original fit metadata and bounds.