Convert a peak data frame to fit input

Usage

peak_df_to_fit_input(peak_df, spectra, ...)

Arguments

peak_df: data frame of peak parameters
spectra: list of spectra
...: additional arguments passed to make_fit_input

Value

A `fit_input` list ready for optimization, as produced by `make_fit_input()`.

Examples

spec_file <- system.file("extdata", "t1", "1.ft2", package = "fitnmr")
spectra <- list("1.ft2" = read_nmrpipe(spec_file, dim_order = "hx"))

peak_df <- data.frame(
  peak = c(1, 2, 3, 4),
  fit = c(1, 1, 2, 2),
  f_pvalue = c(4.566421e-10, 1.118991e-05, 1.876528e-15, 5.817124e-04),
  omega0_ppm_1 = c(8.247602, 8.259565, 8.540030, 8.520232),
  omega0_ppm_2 = c(121.8666, 121.9299, 119.7611, 119.7266),
  sc_hz_1 = c(3.280589, 3.280589, 2.000000, 2.000000),
  r2_hz_1 = c(2.907218, 2.907218, 4.788566, 4.788566),
  r2_hz_2 = c(2.334497, 2.334497, 2.099646, 2.099646),
  `1.ft2` = c(824420657, 240560662, 1020008726, 89977216),
  check.names = FALSE
)

fit_input <- peak_df_to_fit_input(peak_df, spectra, omega0_plus=c(0.075, 0.75))