Fit a cluster of nearby peaks starting from a seed table of chemical shifts

Usage

fit_peak_cluster(
  spec_list,
  cs_start,
  spec_ord,
  f_alpha_thresh = 0.001,
  omega0_plus = c(0.075, 0.75),
  r2_start = 5,
  r2_bounds = c(0.5, 20),
  sc_start = NULL,
  sc_bounds = c(0, Inf),
  plot_main_prefix = NULL,
  peak_num_offset = 0,
  plot_fit_stages = FALSE,
  verbose = TRUE
)

Arguments

spec_list: list of spectra
cs_start: matrix of starting chemical shifts
spec_ord: order of spectral dimensions
f_alpha_thresh: alpha threshold for F-test
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
plot_main_prefix: optional prefix for plot titles
peak_num_offset: offset added to peak numbers in plots
plot_fit_stages: logical indicating whether to plot intermediate fits
verbose: logical indicating whether to print progress updates

Value

Usually a fit-output `list` (including `fit_list`) for the accepted peak cluster. In edge cases where no acceptable fit is retained, returns modeled intensity matrix/matrices used for subtraction.