Perform a fit with an input data structure
Usage
perform_fit(
fit_input,
method = c("minpack.lm", "gslnls", "sparseLM", "L-BFGS-B"),
...
)Value
The input `fit_input` list, augmented with fitted parameters in `fit_list` and fit diagnostics in `fit_rsstrace`, `fit_counts`, and `fit_time`.
Examples
spec_file <- system.file("extdata", "t1", "1.ft2", package = "fitnmr")
spec <- read_nmrpipe(spec_file, dim_order = "hx")
fit_input <- make_fit_input(
list(spec),
omega0_start = matrix(c(8.5400, 119.76), nrow = 2),
omega0_plus = c(0.075, 0.75),
r2_start = 4,
m0_start = 1e9
)
fit_output <- perform_fit(fit_input)
fit_output$start_list[1:3]
#> $omega0
#> , , 1
#>
#> [,1]
#> [1,] 8.54
#> [2,] 119.76
#>
#>
#> $r2
#> , , 1
#>
#> [,1]
#> [1,] 4
#> [2,] 4
#>
#>
#> $m0
#> [,1]
#> [1,] 1e+09
#>
fit_output$fit_list[1:3]
#> $omega0
#> , , 1
#>
#> [,1]
#> [1,] 8.539491
#> [2,] 119.759793
#>
#>
#> $r2
#> , , 1
#>
#> [,1]
#> [1,] 5.730700
#> [2,] 2.090681
#>
#>
#> $m0
#> [,1]
#> [1,] 1120941322
#>