# missPLS

`missPLS` provides methods-first tooling for the PLS workflows described in the article and thesis on incomplete-data NIPALS-PLS regression.

## Simulate a dataset

    library(missPLS)

    sim <- simulate_pls_data(n = 30, p = 12, true_ncomp = 2, seed = 1)
    str(sim, max.level = 1)
    #> List of 6
    #>  $ x         : num [1:30, 1:12] 1.817 -0.924 2.16 5.485 0.628 ...
    #>   ..- attr(*, "dimnames")=List of 2
    #>  $ y         : num [1:30] -13.642 1.074 -0.505 14.646 3.433 ...
    #>  $ data      :'data.frame':  30 obs. of  13 variables:
    #>  $ true_ncomp: int 2
    #>  $ seed      : int 1
    #>  $ model     : chr "li2002"

## Add missingness and select components

    miss <- add_missingness(sim$x, sim$y, mechanism = "MCAR", missing_prop = 10, seed = 2)

    select_ncomp(
      x = miss$x_incomplete,
      y = sim$y,
      method = "nipals_standard",
      criterion = "Q2-LOO",
      max_ncomp = 4,
      seed = 3
    )
    #>   selection_method criterion selected_ncomp criterion_value max_ncomp seed
    #> 1  nipals_standard    Q2-LOO              2       0.9280084         4    3
    #>   n_imputations status notes
    #> 1             1     ok

## Impute and re-fit

    imp <- impute_pls_data(miss$x_incomplete, method = "knn", seed = 4)

    select_ncomp(
      x = imp,
      y = sim$y,
      method = "complete",
      criterion = "Q2-10fold",
      max_ncomp = 4,
      seed = 5,
      folds = 5
    )
    #>   selection_method criterion selected_ncomp criterion_value max_ncomp seed
    #> 1     complete_knn Q2-10fold              2       0.9550102         4    5
    #>   n_imputations status                           notes
    #> 1             1     ok Mode across 1 imputed datasets.

## Real-data diagnostics

    diag_bromhexine <- diagnose_real_data("bromhexine")
    head(diag_bromhexine$predictor_correlations)
    #>   predictor_1 predictor_2 correlation
    #> 1          x1          x2   0.9867412
    #> 2          x1          x3   0.9859739
    #> 3          x2          x3   0.9941415
    #> 4          x1          x4   0.9647867
    #> 5          x2          x4   0.9822391
    #> 6          x3          x4   0.9941991
    head(diag_bromhexine$response_correlations)
    #>   predictor correlation
    #> 1        x7   0.7317195
    #> 2        x8   0.8062487
    #> 3        x9   0.8601593
    #> 4       x10   0.8922337
    #> 5       x11   0.9172034
    #> 6       x12   0.9334266

## Study runners

The study runners are intended to orchestrate smoke runs in-package and heavier reproduction runs under `tools/`.

    results <- run_simulation_study(
      dimensions = list(c(25, 10)),
      true_ncomp = 2,
      missing_props = 10,
      mechanisms = "MCAR",
      reps = 2,
      seed = 1,
      max_ncomp = 4,
      criteria = c("Q2-LOO", "AIC"),
      incomplete_methods = "nipals_standard",
      imputation_methods = "knn",
      folds = 5
    )

    summarize_simulation_study(results)
    #>                                                                             study
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                   simulation
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                 simulation
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC    simulation
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                simulation
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO              simulation
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO simulation
    #>                                                                            dataset
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                   sim_n25_p10
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                 sim_n25_p10
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC    sim_n25_p10
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                sim_n25_p10
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO              sim_n25_p10
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO sim_n25_p10
    #>                                                                         n  p
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                   25 10
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                 25 10
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC    25 10
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                25 10
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO              25 10
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO 25 10
    #>                                                                        true_ncomp
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                            2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                          2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC             2
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                         2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                       2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO          2
    #>                                                                        target_ncomp
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                              2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                            2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC               2
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                           2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                         2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO            2
    #>                                                                        mechanism
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                        <NA>
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                      MCAR
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC         MCAR
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                     <NA>
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                   MCAR
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO      MCAR
    #>                                                                        missing_prop
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                              0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                           10
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC              10
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                           0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                        10
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO           10
    #>                                                                                        method
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                                 Complete
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                              KNNimpute
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC    NIPALS-PLSR (standard)
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                              Complete
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                           KNNimpute
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO NIPALS-PLSR (standard)
    #>                                                                        criterion
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                         AIC
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                       AIC
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC          AIC
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                   Q2-LOO
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                 Q2-LOO
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO    Q2-LOO
    #>                                                                        n_runs
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                        2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                      2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC         2
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                     2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                   2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO      2
    #>                                                                        n_success
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                           2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                         2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC            2
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                        2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                      2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO         2
    #>                                                                        n_matched
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                           0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                         0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC            0
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                        2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                      2
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO         1
    #>                                                                        match_rate
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                          0.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                        0.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC           0.0
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                       1.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                     1.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO        0.5
    #>                                                                        mean_selected_ncomp
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                                   3.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                                 4.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC                    4.0
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                                2.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                              2.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO                 2.5
    #>                                                                        median_selected_ncomp
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                                     3.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                                   4.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC                      4.0
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                                  2.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                                2.0
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO                   2.5
    #>                                                                        mean_runtime_sec
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                             0.0030
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                           0.0030
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC              0.0145
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                          0.0585
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                        0.0580
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO           0.0145
    #>                                                                        status_summary
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.AIC                               ok
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.AIC                             ok
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).AIC                ok
    #> simulation.sim_n25_p10.25.10.2.2.<NA>.0.Complete.Q2-LOO                            ok
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.KNNimpute.Q2-LOO                          ok
    #> simulation.sim_n25_p10.25.10.2.2.MCAR.10.NIPALS-PLSR (standard).Q2-LOO             ok