Convert Fit to Data Frame — param_list_to_peak

Convert a parameter list into a peak data frame

param_list_to_peak_df(param_list, spec_names = NULL)

Arguments

param_list: list of fit parameters (or a list of such lists)
spec_names: character vector of spectrum names

Value

A data frame with the following columns:

peak: peak number
fit: fit cluster number, with all peaks in the same cluster having the same r2, scalar couplings, and m0
f_pvalue: optional, p-value determined from F-test during iterative fitting
omega0_ppm_1: chemical shift of singlet/doublet center in the first dimension (ppm)
omega0_ppm_2: chemical shift of singlet/doublet center in the second dimension (ppm)
sc_hz_1: optional, scalar coupling of doublet in first dimension (Hz)
sc_hz_2: optional, scalar coupling of doublet in second dimension (Hz)
r2_hz_1: R2 in first dimension (Hz)
r2_hz_2: R2 in first dimension (Hz)
...: m0 values for each spectrum

Details

This function takes the input or (if present) output parameters from a fit and converts them into a data frame. A parameter list must contain three lists:

start_list or fit_list: input or output values of the respective fit parameters
group_list: group numbers for the fit parameters
comb_list: coefficients for deriving fit parameters from a linear combination other auxiliary parameters

This function currently assumes the fit parameters were generated by fit_peak_iter, fit_peak_cluster, or peak_df_to_param_list. These functions use a particular convention for group_list and comb_list to represent either singlets or doublets in each dimension of a 2D spectrum.

This function can take either a single parameter list or a list of parameter lists. If the latter is given, then the results from all the parameter lists will be combined into a single table.