Generate Unique Mixture Parameter Grid (with Deduplication and NA Removal)

Constructs a grid of all combinations of ka, cl, and vd parameters from different sources (e.g., simpcal, graph, NCA methods), and removes combinations that are redundant based on relative tolerance. Only oral routes consider ka value for deduplication. Any parameter value set that includes NA is removed up front.

Usage

hybrid_eval_perf_1cmpt(
  route = "bolus",
  dat,
  sp_out_ka,
  sp_out_cl,
  sp_out_vd,
  graph_out_ka,
  graph_out_cl,
  graph_out_vd,
  nca_fd_ka,
  nca_fd_cl,
  nca_fd_vd,
  nca_efd_ka,
  nca_efd_cl,
  nca_efd_vd,
  nca_all_ka,
  nca_all_cl,
  nca_all_vd,
  ncores = 2,
  verbose = TRUE
)

Arguments

route: Route of administration. Must be one of bolus, oral, or infusion.
dat: A data.frame containing PK data with columns such as EVID and DV.
sp_out_ka: Numeric; ka estimated from adaptive single-point methods.
sp_out_cl: Numeric; clearance estimated from adaptive single-point methods.
sp_out_vd: Numeric; volume of distribution estimated from adaptive single-point methods.
graph_out_ka: Numeric; ka estimated from naive pooled graphic methods.
graph_out_cl: Numeric; clearance estimated from naive pooled graphic methods.
graph_out_vd: Numeric; volume of distribution estimated from naive pooled graphic methods.
nca_fd_ka: Numeric; ka estimated from naive pooled NCA using first-dose data.
nca_fd_cl: Numeric; clearance estimated from naive pooled NCA using first-dose data.
nca_fd_vd: Numeric; volume of distribution estimated from naive pooled NCA using first-dose data.
nca_efd_ka: Numeric; ka estimated from naive pooled NCA using repeated-dose data.
nca_efd_cl: Numeric; clearance estimated from naive pooled NCA using repeated-dose data.
nca_efd_vd: Numeric; volume of distribution estimated from naive pooled NCA using repeated-dose data.
nca_all_ka: Numeric; ka estimated from naive pooled NCA using combined first- and repeated-dose data.
nca_all_cl: Numeric; clearance estimated from naive pooled NCA using combined first- and repeated-dose data.
nca_all_vd: Numeric; volume of distribution estimated from naive pooled NCA using combined first- and repeated-dose data.
ncores: Number of cores to use for parallelization, passed to rxControl(). Default is 2.
verbose: Logical; if TRUE (default), displays a textual progress bar during model evaluation using the 'progressr' package. Set to FALSE to run silently without showing progress information, which is recommended for automated analyses or CRAN checks.

Value

A data.frame of unique parameter combinations with source labels and values.

Examples

dat <- Oral_1CPT[Oral_1CPT$ID<11,]
# Example parameter estimates from different methods
sp_out_ka <- 1.2; sp_out_cl <- 3.5; sp_out_vd <- 50
graph_out_ka <- 1.1; graph_out_cl <- 3.6; graph_out_vd <- 52
nca_fd_ka <- 1.3; nca_fd_cl <- 3.4; nca_fd_vd <- 49
nca_efd_ka <- NA;  nca_efd_cl <- NA;  nca_efd_vd <- NA
nca_all_ka <- 1.25; nca_all_cl <- 3.55; nca_all_vd <- 51
# Run hybrid evaluation
 hybrid_eval_perf_1cmpt(
  route = "oral",
  dat = dat,
  sp_out_ka = sp_out_ka, sp_out_cl = sp_out_cl, sp_out_vd = sp_out_vd,
  graph_out_ka = graph_out_ka, graph_out_cl = graph_out_cl, graph_out_vd = graph_out_vd,
  nca_fd_ka = nca_fd_ka, nca_fd_cl = nca_fd_cl, nca_fd_vd = nca_fd_vd,
  nca_efd_ka = nca_efd_ka, nca_efd_cl = nca_efd_cl, nca_efd_vd = nca_efd_vd,
  nca_all_ka = nca_all_ka, nca_all_cl = nca_all_cl, nca_all_vd = nca_all_vd,
  verbose = FALSE
)
#>   ka_source cl_source vd_source ka_value cl_value vd_value      APE     MAE
#> 1   simpcal   simpcal   simpcal     1.20     3.50       50 136681.9 237.295
#> 2     graph     graph     graph     1.10     3.60       52 125045.5 217.093
#> 3    nca_fd    nca_fd    nca_fd     1.30     3.40       49 146998.2 255.205
#> 4   nca_all   nca_all   nca_all     1.25     3.55       51 133702.2 232.122
#>     MAPE    RMSE rRMSE1 rRMSE2
#> 1 84.949 392.750 78.951 61.822
#> 2 80.921 358.673 72.101 60.204
#> 3 90.650 421.578 84.746 63.035
#> 4 83.129 384.535 77.300 61.539