Convert a peak data frame to a parameter list
Value
A parameter `list` with `start_list`, `group_list`, and `comb_list` inferred from `peak_df` and aligned to `spectra`.
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
)
peak_df_to_param_list(peak_df, spectra)
#> $start_list
#> $start_list$omega0
#> , , 1
#>
#> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8]
#> [1,] NA NA NA NA NA NA NA NA
#> [2,] NA NA NA NA NA NA NA NA
#>
#>
#> $start_list$r2
#> , , 1
#>
#> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8]
#> [1,] 2.907218 2.907218 2.907218 2.907218 4.788566 4.788566 4.788566 4.788566
#> [2,] 2.334497 2.334497 2.334497 2.334497 2.099646 2.099646 2.099646 2.099646
#>
#>
#> $start_list$m0
#> [,1]
#> [1,] 412210328
#> [2,] 412210328
#> [3,] 120280331
#> [4,] 120280331
#> [5,] 510004363
#> [6,] 510004363
#> [7,] 44988608
#> [8,] 44988608
#>
#> $start_list$omega0_comb
#> [,1] [,2] [,3] [,4]
#> omega0_ppm_1 8.247602 8.259565 8.54003 8.520232
#> omega0_ppm_2 121.866600 121.929900 119.76110 119.726600
#> sc_hz_1 3.280589 3.280589 2.00000 2.000000
#>
#>
#> $group_list
#> $group_list$omega0
#> , , 1
#>
#> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8]
#> [1,] 0 0 0 0 0 0 0 0
#> [2,] 0 0 0 0 0 0 0 0
#>
#>
#> $group_list$r2
#> , , 1
#>
#> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8]
#> [1,] 1 1 1 1 3 3 3 3
#> [2,] 2 2 2 2 4 4 4 4
#>
#>
#> $group_list$m0
#> [,1]
#> [1,] 1
#> [2,] 1
#> [3,] 2
#> [4,] 2
#> [5,] 3
#> [6,] 3
#> [7,] 4
#> [8,] 4
#>
#> $group_list$omega0_comb
#> [,1] [,2] [,3] [,4]
#> omega0_ppm_1 1 3 5 7
#> omega0_ppm_2 2 4 6 8
#> sc_hz_1 9 9 10 10
#>
#>
#> $comb_list
#> $comb_list$omega0
#> , , 1
#>
#> [,1] [,2] [,3] [,4] [,5]
#> [1,] data.frame,2 data.frame,2 data.frame,2 data.frame,2 data.frame,2
#> [2,] data.frame,2 data.frame,2 data.frame,2 data.frame,2 data.frame,2
#> [,6] [,7] [,8]
#> [1,] data.frame,2 data.frame,2 data.frame,2
#> [2,] data.frame,2 data.frame,2 data.frame,2
#>
#>
#>