Nothing
tests/testthat/_snaps/calibrate_cv.md
In proximetricsR: Spectral Preprocessing and Chemometric Calibration of NIR Sensors
Standard leave-one-out cross-validation computes correctly
Code
model_loo
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.1907858 1.07795 4.15010
2 2 0.1714453 1.09580 4.13192
3 3 0.0819679 1.20480 4.69590
4 4 0.0355508 1.33799 5.90336
5 5 0.0505446 1.33658 5.53559
6 6 0.0767194 1.31468 5.53184
7 7 0.1114027 1.25805 4.94567
8 8 0.1259398 1.23574 4.92648
9 9 0.1288541 1.25258 4.96401
10 10 0.1411676 1.24114 4.78800
$predicted
[,1] [,2] [,3] [,4] [,5] [,6]
[1,] 1.0446085 0.98329435 0.908534 1.3028462 1.4457944 1.5805192
[2,] 3.1717118 3.12659947 2.386776 2.0725946 1.9968483 2.7172822
[3,] 1.3837825 1.38189977 1.490472 1.7381722 1.3468322 1.6714131
[4,] 1.1554923 1.09754865 1.351302 1.6565301 1.7372868 1.8373370
[5,] 1.4078623 1.40943193 1.311899 1.2833824 1.4478563 1.7629474
[6,] 1.1810481 1.12063934 0.861389 0.8971402 0.5837189 0.6822464
[7,] 1.1901304 1.15972582 1.404043 1.5524770 1.4193880 1.5901774
[8,] 1.2993115 1.25125111 1.598284 1.9618138 1.5999243 1.6576442
[9,] 1.2034474 1.15907512 0.941617 1.3138668 1.2900026 1.1502465
[10,] 1.2679902 1.18173123 1.802892 1.7237835 1.6478056 1.5680159
[11,] 1.3674745 1.29743486 1.480776 1.1563395 1.0532725 1.0009785
[12,] 1.2520718 1.19039376 0.758675 0.1928552 0.2460887 -0.1407392
[13,] 1.9972452 1.93411055 1.471041 1.1840451 0.7304496 0.7721750
[14,] 1.2198260 1.10057728 1.130775 1.0074185 0.9179623 0.7892978
[15,] 1.3952095 1.34757727 0.972591 1.0930866 1.4235102 1.0197424
[16,] 0.7685914 0.79307551 1.600779 1.6366630 1.4150700 1.3662941
[17,] 1.1056107 1.00100117 1.301836 1.5081078 2.9627039 3.4835158
[18,] 1.2899041 1.30807632 0.744103 -0.4633613 -0.0955909 -0.0918401
[19,] 1.4298135 1.51910177 1.532744 1.1112607 0.9729363 0.6123976
[20,] 0.9603098 0.91965169 1.203190 1.0134013 0.8999513 0.5832413
[21,] 0.8916425 0.91721887 0.874109 1.1226641 1.6438621 1.4846804
[22,] 0.9747534 1.07244872 1.190155 1.2932204 1.8162101 1.2264571
[23,] 1.3110436 1.57913302 1.622093 2.0837347 2.7545727 2.1491925
[24,] 1.3597190 1.78462641 1.749185 2.3500019 1.7948153 1.9708454
[25,] 0.7879624 0.87489229 1.273954 1.3604508 1.0029450 0.6224437
[26,] 0.7352442 0.69710186 1.353126 1.3424116 0.7559280 0.9347420
[27,] -0.0473157 -0.08295398 0.483507 0.7000857 0.2762821 0.4816685
[28,] 0.6206704 0.54237104 0.810544 0.7275184 0.1340676 -0.3323424
[29,] -0.1588284 -0.23898857 -0.155599 -0.0398143 0.0342136 -0.4308604
[30,] 1.3397144 1.82469866 1.565586 1.6679759 1.3565846 1.7349571
[31,] -0.1396105 -0.17552209 -0.384486 0.2888768 0.1545599 0.4289338
[32,] 0.7511332 0.72327134 0.510156 0.8185432 0.6748977 0.5085584
[33,] 1.0193298 0.97000677 0.280910 0.5648309 0.4062123 0.3317039
[34,] 0.2172360 0.17320550 -1.046575 -0.7146279 -0.4358048 -0.1633423
[35,] 0.7499015 0.71776599 0.440898 0.3728127 0.3044631 0.3772914
[36,] 0.4025481 0.45585549 -0.539636 -1.3935197 -1.2421285 -1.1224805
[37,] 0.1761295 0.18406422 0.311645 0.1253903 0.3380601 0.8756033
[38,] 0.3397961 0.42546322 0.365764 -0.0932110 0.6046665 1.2008404
[39,] 0.5753576 0.73075036 0.404351 -0.1392145 -0.7248622 -0.7550336
[40,] -0.0280170 0.00367707 -0.191153 -0.9623437 -1.1822673 -0.9565843
[,7] [,8] [,9] [,10]
[1,] 1.5477066 1.752734 1.590568827 1.426182
[2,] 2.8138818 2.806242 3.442445775 3.343165
[3,] 2.1005609 2.189906 2.441521326 2.462693
[4,] 1.9407130 2.103613 2.275397713 2.166877
[5,] 1.5345964 1.591429 1.739611856 1.628187
[6,] 0.6014924 0.334107 -0.000554402 0.202096
[7,] 1.3147608 1.349994 1.406306662 1.542724
[8,] 1.6262349 1.562810 1.486491703 1.730039
[9,] 1.0425615 0.885634 0.696448636 0.980946
[10,] 1.2708261 1.108768 1.029506457 0.891124
[11,] 1.0566250 1.000908 0.913340963 0.904762
[12,] 0.2107363 0.164695 0.126116800 0.332339
[13,] 1.0033174 0.948482 0.977849399 1.101874
[14,] 0.8049133 0.649688 0.563565839 0.127084
[15,] 1.1436084 1.350845 1.437248134 1.691404
[16,] 1.4202792 1.340399 1.381952865 1.496388
[17,] 3.3066062 3.226259 3.274326415 3.432708
[18,] 0.4943332 0.513522 0.475987080 0.652000
[19,] 0.5021365 0.394230 0.363972250 0.280833
[20,] 0.6272234 0.560717 0.669883422 0.734885
[21,] 1.5339613 1.669400 1.809975162 1.959616
[22,] 1.0810259 1.139964 1.202353542 0.854566
[23,] 2.2512865 2.182028 1.553774895 1.328911
[24,] 1.9182112 1.890818 2.047989065 2.156327
[25,] 0.5862387 0.878278 0.807882533 0.818914
[26,] 0.9676709 0.692294 0.630163115 0.446937
[27,] 0.9673355 0.993030 1.093420643 0.872125
[28,] -0.5743968 -0.486701 -0.605751862 -0.488161
[29,] -0.6067247 -0.488250 -0.200096284 0.120543
[30,] 1.5294261 1.419037 1.461310330 1.121050
[31,] 0.4879819 0.465832 0.503463114 0.353281
[32,] 0.2770587 0.497006 0.399320389 0.374940
[33,] 0.0690291 0.296303 0.114694828 0.129320
[34,] -0.0719461 0.103673 -0.050931267 -0.301616
[35,] 0.5740121 0.712450 0.443789940 0.531984
[36,] -1.0480767 -1.162312 -1.102753563 -1.360669
[37,] 0.8989776 0.892078 0.963983028 1.068210
[38,] 1.3685463 1.180243 1.083813187 1.290353
[39,] -0.8240022 -0.886028 -0.919517298 -0.336897
[40,] -0.9238946 -0.864766 -0.543266582 -0.910853
Grouped leave-one-out cross-validation computes correctly
Code
model_loo_grp
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.1925516 1.07719 4.18105
2 2 0.1815369 1.08751 4.16178
3 3 0.0835600 1.21939 4.92341
4 4 0.0334632 1.35454 6.13676
5 5 0.0575378 1.32620 5.79967
6 6 0.0823141 1.29974 5.76176
7 7 0.1369511 1.22027 5.11716
8 8 0.1341247 1.22758 5.12018
9 9 0.1524487 1.21471 4.77443
10 10 0.1309786 1.26962 4.93210
$predicted
[,1] [,2] [,3] [,4] [,5] [,6]
[1,] 1.0881100 1.0328756 0.9612339 1.295265 1.4587328 1.7596224
[2,] 3.2599215 3.2107202 2.4171735 1.939702 2.1431280 2.7059442
[3,] 1.4999650 1.5001737 1.5079785 1.889256 1.5686406 1.8530406
[4,] 1.1754074 1.1085038 1.3857604 1.648657 1.7253941 1.8050494
[5,] 1.4144263 1.4150649 1.3472186 1.250913 1.3088329 1.5217600
[6,] 1.2169371 1.1549349 0.8531882 0.966709 0.6535140 0.7926497
[7,] 1.1899439 1.1545313 1.4289493 1.601966 1.4920597 1.8411482
[8,] 1.1485548 1.1312256 1.7668357 1.418030 1.4391747 1.4112287
[9,] 1.2504297 1.1929212 0.9549973 1.353592 1.2699497 1.0416437
[10,] 1.3232303 1.1498827 1.7677529 1.653519 1.5713165 1.4815582
[11,] 1.3512224 1.2592420 1.4740190 1.188283 1.1229686 0.9409617
[12,] 1.3098908 1.2398246 0.7364445 0.247628 0.4293978 -0.0984807
[13,] 1.9392517 1.8776640 1.4021914 0.890107 0.5224345 0.6159536
[14,] 1.2070464 1.0191163 1.0084150 0.879713 0.8467352 0.6146830
[15,] 1.3072054 1.2764335 0.9677609 0.911877 1.0260813 0.7837058
[16,] 0.7905377 0.8156863 1.7591085 1.811898 1.3403234 1.3324988
[17,] 1.0693572 0.9508371 1.2760525 1.464490 2.7502432 3.3702974
[18,] 1.2589521 1.2782207 0.5165913 -0.696755 -0.3596693 -0.3217593
[19,] 1.3973397 1.5192299 1.5299591 1.016943 0.9027017 0.6272409
[20,] 0.9910055 0.9264534 1.2064609 0.975023 0.8515144 0.6298432
[21,] 0.8785813 0.8982039 0.8398427 1.187185 1.5456666 1.4915579
[22,] 1.0180661 1.0966131 1.2208753 1.353090 1.8214272 1.1429995
[23,] 1.3697416 1.5128313 1.5964575 2.271828 2.6080134 2.1670241
[24,] 1.3641851 1.7570990 1.7236130 2.311963 1.8006702 1.9312405
[25,] 0.7757485 0.8512305 1.2531435 1.256351 0.6970350 0.4449747
[26,] 0.7605389 0.7169889 1.5306390 1.595171 0.9181457 0.9964477
[27,] -0.0513147 -0.0936769 0.4893165 0.729653 0.3140999 0.5382116
[28,] 0.5649629 0.5299872 0.4156221 -0.110987 -0.1384198 -0.1251633
[29,] -0.1399256 -0.2556783 -0.2196451 -0.072982 -0.0465467 -0.4138118
[30,] 1.3919287 1.7458227 1.3593493 1.351625 0.8363609 1.2288825
[31,] -0.1400117 -0.1753219 -0.4394030 0.158141 0.0864143 0.5175610
[32,] 0.7823969 0.7548588 0.5189611 0.774456 0.5407821 0.5304987
[33,] 1.0345799 1.0002473 0.4055530 0.749396 0.4838322 0.3757565
[34,] 0.2190944 0.1586958 -1.0462947 -0.748272 -0.4655724 -0.1646025
[35,] 0.6996435 0.6805029 0.3985226 0.662247 1.0897036 0.8392130
[36,] 0.4478598 0.5026411 -0.6831844 -1.448923 -1.4318863 -1.2186694
[37,] 0.1488223 0.1513149 0.3446599 0.157994 0.4415925 1.1431274
[38,] 0.3452238 0.3756002 -0.4712273 -0.513266 -0.4604872 -0.3505988
[39,] 0.5596339 0.7649973 0.4726419 -0.234891 -0.6423080 -0.6713277
[40,] 0.0128614 0.0667129 -0.0715157 -0.610302 -0.7367236 -0.5021823
[,7] [,8] [,9] [,10]
[1,] 1.6760116 1.903652 1.75185708 1.5442621
[2,] 2.8225343 2.798924 3.32876150 3.1790450
[3,] 2.1911055 2.345965 2.54328013 2.5937252
[4,] 1.8809337 2.069680 2.24628665 2.0988531
[5,] 1.6633610 1.578294 1.40500682 1.5263056
[6,] 0.6842361 0.334867 0.19595637 0.3817845
[7,] 1.6788858 1.614582 1.82504965 2.0234288
[8,] 1.3604029 1.356666 1.39584491 1.3854275
[9,] 0.9636241 0.888529 0.78707722 0.6883065
[10,] 1.2629078 1.143080 1.20716019 1.4071560
[11,] 1.0695252 1.014264 0.95734607 0.7819241
[12,] 0.2066336 0.216409 0.12907080 0.2997945
[13,] 0.8246604 0.900462 0.98172152 1.0262164
[14,] 0.6476780 0.519863 0.39942712 -0.1537111
[15,] 1.0029224 0.985831 1.38171049 1.4719133
[16,] 1.3490186 1.308181 1.36857978 1.4267864
[17,] 3.2123622 2.950942 3.08006270 3.3429864
[18,] 0.3228425 0.319823 0.66556639 0.5079022
[19,] 0.5219368 0.447613 0.46411949 0.6763399
[20,] 0.6795841 0.603008 0.71842929 1.1737234
[21,] 1.4507505 1.588131 1.73163346 1.8017082
[22,] 1.0868835 1.077014 1.15974817 0.8586015
[23,] 2.2452667 2.159056 1.60703611 1.4031475
[24,] 1.9232907 1.906656 2.07864098 2.2500474
[25,] 0.6398720 0.730158 0.74496097 0.8136387
[26,] 1.0351966 0.975608 0.79045975 0.7001664
[27,] 0.8454976 1.034764 1.04510012 0.7674995
[28,] -0.2566797 -0.410120 -0.35059789 -0.3007283
[29,] -0.5746333 -0.460795 -0.30380328 0.1172265
[30,] 1.0368278 1.080222 1.23130556 0.7660568
[31,] 0.5688341 0.662774 0.63451806 0.2322245
[32,] 0.4778030 0.264378 0.56967808 0.4368485
[33,] 0.1091056 0.235488 0.12798767 0.1268117
[34,] -0.0656172 0.142519 -0.00581201 -0.2997945
[35,] 0.6706276 0.869964 0.82674335 0.6940226
[36,] -1.2070947 -1.337145 -1.27918684 -1.5521520
[37,] 1.2251993 1.254284 1.39268120 1.5029577
[38,] -0.1236979 -0.036478 0.05254022 -0.0869077
[39,] -0.7614432 -0.860501 -0.97963211 -0.5517583
[40,] -0.6909046 -0.762799 -0.36528585 -1.1287137
kfold validation with sequential folds computes as expected
Code
model_kfold_seq
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.219662793 1.05514 4.15475
2 2 0.188239588 1.08092 4.18400
3 3 0.000396467 1.46278 6.75533
4 4 0.008137843 1.44254 6.50859
5 5 0.005722052 1.47667 6.78341
6 6 0.020672149 1.44094 6.59828
7 7 0.024579032 1.42647 6.43074
8 8 0.012904089 1.47878 6.72093
9 9 0.024874182 1.46802 6.57209
10 10 0.026035594 1.49622 6.48475
$predicted
[,1] [,2] [,3] [,4] [,5] [,6]
[1,] 1.12141374 1.0591969 0.989899 1.2087078 1.3977724 1.7939264
[2,] 3.16448837 3.1016932 2.153296 1.5084967 1.9012447 2.6409786
[3,] 1.26210608 1.2624026 1.760598 1.9032429 1.6151636 1.5188757
[4,] 1.18590868 1.0741919 1.307813 1.6182545 1.7256341 1.9055217
[5,] 1.53854667 1.5437645 1.437967 1.3798294 1.3300720 1.4407544
[6,] 1.23897666 1.1723801 0.837910 0.8580137 0.5869506 0.8008518
[7,] 1.26386363 1.2237813 1.412163 1.4548263 1.3552570 1.8197891
[8,] 1.16920715 1.1905507 1.394153 1.5678435 1.2895333 1.2910978
[9,] 1.25873511 1.1847341 0.895515 1.2940288 1.2259674 1.0921717
[10,] 1.26996232 1.1602306 1.718319 1.5119491 1.1983559 1.0878639
[11,] 1.37198156 1.2690203 1.583184 1.3744552 1.1553865 0.9564948
[12,] 1.26870514 1.1843730 0.714577 0.3084872 0.7281426 -0.0122294
[13,] 1.60740244 1.6568459 1.858004 1.6305179 1.5943638 1.4404198
[14,] 1.21785918 0.8928057 0.864581 0.7777683 0.7263353 0.4520195
[15,] 1.41686485 1.3692698 0.946665 0.8901010 1.0893121 0.8252939
[16,] 0.79639263 0.8168586 1.746706 1.7418530 1.3018149 1.4233019
[17,] 1.13741182 1.0170652 1.288108 1.5172838 2.6954485 3.3299280
[18,] 1.28525340 1.2560019 -1.315332 -1.0685931 -1.3434145 -1.1582782
[19,] 1.40845953 1.5977811 1.615901 1.3546084 1.1908341 0.7569578
[20,] 0.94667737 0.9074720 1.167373 0.8726397 0.5978213 0.4638440
[21,] 0.92187717 0.9423956 0.854233 0.8685480 1.3852204 1.4384996
[22,] 0.98502384 1.0685499 1.225843 1.3858421 1.9813534 1.1635363
[23,] 1.15969898 1.0372281 0.720657 0.5798342 0.4864652 0.4499012
[24,] 1.37679266 2.0848187 1.976549 2.4790998 1.9424941 2.0085878
[25,] 0.81377064 0.9438002 1.283370 1.3045427 0.8559435 0.4020797
[26,] 0.76525539 0.7177685 1.523395 1.6078543 0.8917882 0.8689254
[27,] -0.03763849 -0.0699191 0.648181 0.9447188 0.4331535 0.6137553
[28,] 0.55562389 0.5979787 0.222683 0.1890947 0.0165546 0.1625324
[29,] -0.15825238 -0.3443888 -0.437561 -0.4395019 -0.3570974 -0.3774398
[30,] 1.33674795 1.5656208 1.169839 1.1839017 0.5836010 0.7584058
[31,] -0.04816191 -0.0854600 -0.445785 0.0789003 0.1388675 0.5433961
[32,] 0.75589311 0.7200567 0.517694 0.6513169 0.2519242 0.2990146
[33,] 0.89632814 0.9216488 1.488125 1.0319917 0.9607677 1.2165525
[34,] 0.21942492 0.1155486 -1.162950 -0.9584766 -0.6720301 -0.1495804
[35,] 0.72738997 0.6991256 0.449713 0.5767511 0.9751631 0.8694685
[36,] 0.44070783 0.4894006 -0.679919 -1.4734950 -1.2700146 -1.1539348
[37,] 0.17221894 0.1816262 0.465953 0.2466963 0.5445169 1.1265086
[38,] 0.32454194 0.2831546 -0.597118 -0.7673480 -0.6317417 -0.6202179
[39,] 0.55470782 0.8482987 0.449982 0.0623944 -0.3222400 -0.4741903
[40,] -0.00512204 0.0331817 -0.151793 -0.8152413 -1.3321213 -1.2464800
[,7] [,8] [,9] [,10]
[1,] 1.6285883 1.8878986 1.728767 1.5056186
[2,] 2.8629848 2.8281641 3.268951 3.1416230
[3,] 1.6187843 1.8511682 1.891477 2.0951589
[4,] 2.0343770 2.2392400 2.285925 2.1051201
[5,] 1.3115077 1.2695081 1.551247 1.3596055
[6,] 0.7319406 0.6166484 0.374263 0.4132271
[7,] 1.7999699 1.7437641 2.088015 2.1360391
[8,] 1.2821456 1.2903059 1.324110 1.2384623
[9,] 0.9374948 0.8244022 0.736598 1.0224638
[10,] 1.0126707 0.8688705 1.082639 1.0268184
[11,] 1.0960996 1.0585730 0.966304 0.7752257
[12,] 0.1446080 0.3903490 0.186804 0.2871651
[13,] 1.5102903 1.9157248 1.847912 1.8644729
[14,] 0.4930927 0.4761165 0.379292 -0.2100153
[15,] 0.7008128 0.8820428 0.980134 1.1300794
[16,] 1.4615692 1.6145789 1.649679 1.5173451
[17,] 3.1922696 3.0390117 3.313782 3.4423820
[18,] -0.9907372 -1.2809284 -1.132090 -1.0447545
[19,] 0.6695845 0.5885439 0.602690 0.5589785
[20,] 0.3996173 0.5906048 0.855939 0.9843059
[21,] 1.3674456 1.6023130 1.747907 1.7871138
[22,] 1.0759490 0.6647550 0.684846 0.4129237
[23,] 0.7727201 0.3109142 0.153672 -0.0843032
[24,] 2.0201584 1.9229440 2.023875 2.2886372
[25,] 0.3279007 0.5067343 0.659702 0.5882754
[26,] 0.8932696 0.6301944 0.333344 0.4170709
[27,] 0.6388847 0.9956452 0.653169 0.5796543
[28,] 0.1271821 0.2166192 0.278631 0.1536481
[29,] -0.6049466 -0.2591100 -0.181212 0.2010149
[30,] 0.8546397 0.7024227 0.710237 0.4441341
[31,] 0.6153079 0.8101378 0.766264 0.3011955
[32,] 0.4945365 0.1743647 0.368264 0.2889312
[33,] 1.1718241 1.1541669 1.187270 1.1074823
[34,] -0.0835881 0.0118703 -0.120811 -0.3257080
[35,] 1.0691559 1.1036607 0.960871 1.0655788
[36,] -1.1232649 -1.1309105 -1.216106 -1.4986033
[37,] 1.1065974 1.2958907 1.351870 1.4990611
[38,] -0.6718233 -0.6457361 -0.601511 -0.7171419
[39,] -0.4590004 -0.6748046 -0.594887 0.1416692
[40,] -1.2607255 -1.3428116 -1.191764 -1.6578293
kfold validation with sequential folds with groups computes as expected
Code
model_kfold_seq
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.219662793 1.05514 4.15475
2 2 0.188239588 1.08092 4.18400
3 3 0.000396467 1.46278 6.75533
4 4 0.008137843 1.44254 6.50859
5 5 0.005722052 1.47667 6.78341
6 6 0.020672149 1.44094 6.59828
7 7 0.024579032 1.42647 6.43074
8 8 0.012904089 1.47878 6.72093
9 9 0.024874182 1.46802 6.57209
10 10 0.026035594 1.49622 6.48475
$predicted
[,1] [,2] [,3] [,4] [,5] [,6]
[1,] 1.12141374 1.0591969 0.989899 1.2087078 1.3977724 1.7939264
[2,] 3.16448837 3.1016932 2.153296 1.5084967 1.9012447 2.6409786
[3,] 1.26210608 1.2624026 1.760598 1.9032429 1.6151636 1.5188757
[4,] 1.18590868 1.0741919 1.307813 1.6182545 1.7256341 1.9055217
[5,] 1.53854667 1.5437645 1.437967 1.3798294 1.3300720 1.4407544
[6,] 1.23897666 1.1723801 0.837910 0.8580137 0.5869506 0.8008518
[7,] 1.26386363 1.2237813 1.412163 1.4548263 1.3552570 1.8197891
[8,] 1.16920715 1.1905507 1.394153 1.5678435 1.2895333 1.2910978
[9,] 1.25873511 1.1847341 0.895515 1.2940288 1.2259674 1.0921717
[10,] 1.26996232 1.1602306 1.718319 1.5119491 1.1983559 1.0878639
[11,] 1.37198156 1.2690203 1.583184 1.3744552 1.1553865 0.9564948
[12,] 1.26870514 1.1843730 0.714577 0.3084872 0.7281426 -0.0122294
[13,] 1.60740244 1.6568459 1.858004 1.6305179 1.5943638 1.4404198
[14,] 1.21785918 0.8928057 0.864581 0.7777683 0.7263353 0.4520195
[15,] 1.41686485 1.3692698 0.946665 0.8901010 1.0893121 0.8252939
[16,] 0.79639263 0.8168586 1.746706 1.7418530 1.3018149 1.4233019
[17,] 1.13741182 1.0170652 1.288108 1.5172838 2.6954485 3.3299280
[18,] 1.28525340 1.2560019 -1.315332 -1.0685931 -1.3434145 -1.1582782
[19,] 1.40845953 1.5977811 1.615901 1.3546084 1.1908341 0.7569578
[20,] 0.94667737 0.9074720 1.167373 0.8726397 0.5978213 0.4638440
[21,] 0.92187717 0.9423956 0.854233 0.8685480 1.3852204 1.4384996
[22,] 0.98502384 1.0685499 1.225843 1.3858421 1.9813534 1.1635363
[23,] 1.15969898 1.0372281 0.720657 0.5798342 0.4864652 0.4499012
[24,] 1.37679266 2.0848187 1.976549 2.4790998 1.9424941 2.0085878
[25,] 0.81377064 0.9438002 1.283370 1.3045427 0.8559435 0.4020797
[26,] 0.76525539 0.7177685 1.523395 1.6078543 0.8917882 0.8689254
[27,] -0.03763849 -0.0699191 0.648181 0.9447188 0.4331535 0.6137553
[28,] 0.55562389 0.5979787 0.222683 0.1890947 0.0165546 0.1625324
[29,] -0.15825238 -0.3443888 -0.437561 -0.4395019 -0.3570974 -0.3774398
[30,] 1.33674795 1.5656208 1.169839 1.1839017 0.5836010 0.7584058
[31,] -0.04816191 -0.0854600 -0.445785 0.0789003 0.1388675 0.5433961
[32,] 0.75589311 0.7200567 0.517694 0.6513169 0.2519242 0.2990146
[33,] 0.89632814 0.9216488 1.488125 1.0319917 0.9607677 1.2165525
[34,] 0.21942492 0.1155486 -1.162950 -0.9584766 -0.6720301 -0.1495804
[35,] 0.72738997 0.6991256 0.449713 0.5767511 0.9751631 0.8694685
[36,] 0.44070783 0.4894006 -0.679919 -1.4734950 -1.2700146 -1.1539348
[37,] 0.17221894 0.1816262 0.465953 0.2466963 0.5445169 1.1265086
[38,] 0.32454194 0.2831546 -0.597118 -0.7673480 -0.6317417 -0.6202179
[39,] 0.55470782 0.8482987 0.449982 0.0623944 -0.3222400 -0.4741903
[40,] -0.00512204 0.0331817 -0.151793 -0.8152413 -1.3321213 -1.2464800
[,7] [,8] [,9] [,10]
[1,] 1.6285883 1.8878986 1.728767 1.5056186
[2,] 2.8629848 2.8281641 3.268951 3.1416230
[3,] 1.6187843 1.8511682 1.891477 2.0951589
[4,] 2.0343770 2.2392400 2.285925 2.1051201
[5,] 1.3115077 1.2695081 1.551247 1.3596055
[6,] 0.7319406 0.6166484 0.374263 0.4132271
[7,] 1.7999699 1.7437641 2.088015 2.1360391
[8,] 1.2821456 1.2903059 1.324110 1.2384623
[9,] 0.9374948 0.8244022 0.736598 1.0224638
[10,] 1.0126707 0.8688705 1.082639 1.0268184
[11,] 1.0960996 1.0585730 0.966304 0.7752257
[12,] 0.1446080 0.3903490 0.186804 0.2871651
[13,] 1.5102903 1.9157248 1.847912 1.8644729
[14,] 0.4930927 0.4761165 0.379292 -0.2100153
[15,] 0.7008128 0.8820428 0.980134 1.1300794
[16,] 1.4615692 1.6145789 1.649679 1.5173451
[17,] 3.1922696 3.0390117 3.313782 3.4423820
[18,] -0.9907372 -1.2809284 -1.132090 -1.0447545
[19,] 0.6695845 0.5885439 0.602690 0.5589785
[20,] 0.3996173 0.5906048 0.855939 0.9843059
[21,] 1.3674456 1.6023130 1.747907 1.7871138
[22,] 1.0759490 0.6647550 0.684846 0.4129237
[23,] 0.7727201 0.3109142 0.153672 -0.0843032
[24,] 2.0201584 1.9229440 2.023875 2.2886372
[25,] 0.3279007 0.5067343 0.659702 0.5882754
[26,] 0.8932696 0.6301944 0.333344 0.4170709
[27,] 0.6388847 0.9956452 0.653169 0.5796543
[28,] 0.1271821 0.2166192 0.278631 0.1536481
[29,] -0.6049466 -0.2591100 -0.181212 0.2010149
[30,] 0.8546397 0.7024227 0.710237 0.4441341
[31,] 0.6153079 0.8101378 0.766264 0.3011955
[32,] 0.4945365 0.1743647 0.368264 0.2889312
[33,] 1.1718241 1.1541669 1.187270 1.1074823
[34,] -0.0835881 0.0118703 -0.120811 -0.3257080
[35,] 1.0691559 1.1036607 0.960871 1.0655788
[36,] -1.1232649 -1.1309105 -1.216106 -1.4986033
[37,] 1.1065974 1.2958907 1.351870 1.4990611
[38,] -0.6718233 -0.6457361 -0.601511 -0.7171419
[39,] -0.4590004 -0.6748046 -0.594887 0.1416692
[40,] -1.2607255 -1.3428116 -1.191764 -1.6578293
kfold validation with random folds are correct
Code
round_numeric_tol(model_kfold_rand)
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.19309 1.07484 4.12952
2 2 0.18826 1.07851 4.03853
3 3 0.06769 1.22998 4.76399
4 4 0.02683 1.36921 6.07563
5 5 0.03140 1.34289 5.83517
6 6 0.08938 1.29819 5.38902
7 7 0.13102 1.26886 4.98319
8 8 0.18326 1.24445 4.44319
9 9 0.15052 1.30201 4.65957
10 10 0.15929 1.32796 4.74766
$predicted
[,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8]
[1,] 1.01281 0.91159 0.75778 1.04546 1.30255 1.92145 1.70777 1.98302
[2,] 2.81320 2.68771 2.13933 2.01621 1.98810 2.50211 3.04701 3.54606
[3,] 1.42338 1.41935 1.45359 1.88740 1.61179 1.96579 2.25107 2.65211
[4,] 1.19506 1.14081 1.48081 1.76256 1.76836 1.90898 1.97634 2.18578
[5,] 1.38005 1.36509 1.18871 1.00172 1.33251 2.12004 2.12425 2.40408
[6,] 1.22066 1.16282 0.77891 0.84980 0.63717 0.77932 0.81117 0.50821
[7,] 1.39094 1.36707 1.57079 1.58616 1.32449 1.43491 1.40943 1.35597
[8,] 1.24099 1.14691 1.45159 1.95483 1.76501 2.07885 2.04580 1.98987
[9,] 1.12583 1.09828 1.54190 1.82326 1.77981 1.72203 1.81813 1.75062
[10,] 1.26612 1.15614 1.83785 1.71287 1.57558 1.46262 1.25708 0.92624
[11,] 1.50837 1.42533 1.69446 1.28677 1.31479 1.31648 1.23826 1.28396
[12,] 1.39643 1.32083 1.07555 0.62524 0.99269 0.71433 0.53672 0.61208
[13,] 2.11421 2.00443 1.64565 1.26259 1.12108 1.00672 0.92457 0.87214
[14,] 1.18270 1.08400 1.20997 0.98952 0.90405 0.85461 0.77636 0.71714
[15,] 1.35460 1.31357 1.07213 0.97302 1.16935 0.89209 0.92435 1.08146
[16,] 0.83249 0.86995 1.54287 1.74409 1.63905 1.65666 1.67960 1.64699
[17,] 1.03926 0.84364 1.10764 1.22519 2.22846 3.29966 3.43158 3.62506
[18,] 1.31048 1.40147 0.67601 -0.63563 -0.39517 0.05098 0.45681 0.99681
[19,] 1.29428 1.41050 1.35636 0.70984 0.52056 0.12498 0.02745 -0.15016
[20,] 1.05692 1.02124 1.41404 1.22426 1.15598 0.96806 1.00187 1.00774
[21,] 0.82445 0.87013 0.81055 0.94600 1.05085 1.06426 1.14516 1.35647
[22,] 0.96576 1.03558 1.23148 1.31502 1.78567 1.22152 1.06178 1.21506
[23,] 1.18810 1.52794 1.36598 1.24430 0.99802 1.03060 1.37700 1.08992
[24,] 1.54084 1.81868 1.50107 2.20660 1.74999 1.95107 2.10433 2.02947
[25,] 0.79424 0.88267 1.28083 1.29353 0.73949 0.56020 0.47640 0.70044
[26,] 0.69019 0.66893 1.22833 1.33264 0.88196 1.15156 1.18847 1.18450
[27,] -0.07142 -0.08666 0.38902 0.77622 0.48503 0.84251 1.13889 1.45558
[28,] 0.59876 0.49174 0.49759 0.17511 -0.03242 0.00191 -0.31801 -0.37437
[29,] -0.20057 -0.26985 -0.03448 -0.14158 -0.43290 -0.59401 -0.53116 -0.39810
[30,] 1.17204 1.49154 1.63719 1.74486 1.71179 1.91687 1.88895 1.44019
[31,] -0.14260 -0.16663 -0.38494 0.30056 0.08761 0.36012 0.53247 0.81318
[32,] 0.72694 0.69480 0.32859 0.55150 0.48186 0.64972 0.28856 0.59533
[33,] 0.93109 0.88281 1.05981 1.42133 0.96035 1.15133 0.85582 0.75045
[34,] 0.18191 0.13832 -1.31404 -0.91146 -0.59287 -0.24113 -0.20995 0.15543
[35,] 0.73197 0.69607 0.22548 0.11569 0.25376 0.53515 0.40372 0.87645
[36,] 0.39295 0.50588 -0.40481 -1.52557 -1.28998 -1.43199 -1.45528 -1.54178
[37,] 0.24561 0.25342 0.13420 0.08167 0.35303 0.53924 0.73601 0.65839
[38,] 0.29302 0.34437 0.25088 0.12596 1.33886 1.61255 1.82842 1.65929
[39,] 0.54300 0.78686 0.44149 -0.28443 -0.72249 -1.18766 -1.29510 -1.89784
[40,] 0.01083 0.03643 -0.31439 -0.84274 -0.68106 -0.54969 -0.62222 -0.77754
[,9] [,10]
[1,] 1.77888 1.70130
[2,] 3.84398 4.01221
[3,] 2.89091 2.74565
[4,] 2.48443 2.47732
[5,] 2.22454 2.41299
[6,] 0.16680 0.40421
[7,] 1.32581 1.55423
[8,] 2.34766 2.53169
[9,] 1.70093 1.74350
[10,] 1.00007 1.08671
[11,] 1.36997 1.21015
[12,] 0.92293 0.62875
[13,] 0.93530 0.63863
[14,] 0.44626 0.02482
[15,] 0.98863 1.12605
[16,] 1.96064 1.96581
[17,] 3.51212 3.81762
[18,] 0.78043 0.69234
[19,] -0.15071 -0.07686
[20,] 1.37400 1.32301
[21,] 1.24849 1.26657
[22,] 1.40923 0.98184
[23,] 0.74660 0.76849
[24,] 2.25208 2.39836
[25,] 0.79839 0.78380
[26,] 1.25338 1.19185
[27,] 1.65807 1.54164
[28,] -0.32042 -0.25112
[29,] -0.20439 -0.00291
[30,] 1.50586 1.51172
[31,] 0.96035 0.73190
[32,] 0.46860 0.18946
[33,] 0.75862 0.83778
[34,] -0.01117 -0.41177
[35,] 0.68610 0.55928
[36,] -1.79589 -1.96331
[37,] 0.76983 0.79826
[38,] 1.66222 1.88028
[39,] -1.48765 -1.43388
[40,] -0.29844 -0.68673
kfold validation with random folds and groups are correct
Code
model_kfold_rand
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.1897808 1.07953 4.19010
2 2 0.1867628 1.08217 4.16906
3 3 0.0773967 1.20391 4.86307
4 4 0.0191207 1.37000 5.96495
5 5 0.0505571 1.34154 5.90793
6 6 0.0724797 1.33382 5.96624
7 7 0.0967633 1.28919 5.51075
8 8 0.0989650 1.29443 5.56653
9 9 0.1567023 1.20967 4.78378
10 10 0.1348268 1.23953 5.00947
$predicted
[,1] [,2] [,3] [,4] [,5] [,6]
[1,] 1.1309608 1.0904898 1.0136368 0.8538067 1.5158369 1.531355
[2,] 3.1760714 3.1098797 2.0480908 1.6829070 1.9444615 2.477222
[3,] 1.5396584 1.5358565 1.5065584 1.2564427 1.5578420 1.903386
[4,] 1.0116656 0.9916633 1.3134406 1.2493471 1.3138650 1.325787
[5,] 1.4217570 1.4287384 1.2809857 1.1118101 1.2320958 1.562242
[6,] 1.2963383 1.2298705 0.7780023 0.7748613 0.4413904 0.553498
[7,] 1.2761374 1.2265260 1.5914699 1.7865702 1.7144306 2.013035
[8,] 1.1388663 1.1236339 1.7429711 1.4675622 1.4885831 1.395880
[9,] 1.1880321 1.1486876 0.8775483 1.0853830 0.9401679 0.912552
[10,] 1.2861681 1.0873453 1.7643407 1.6552439 1.5802090 1.652281
[11,] 1.4154672 1.3520975 1.5120235 1.3523853 0.8781164 0.928647
[12,] 1.3344259 1.2539158 0.5731814 -0.1211956 -0.0684052 -0.527553
[13,] 2.0013098 1.9196780 1.5027941 0.8328288 0.5394936 0.723540
[14,] 1.0367797 0.9804287 0.7588370 0.8485325 0.7905695 0.782100
[15,] 1.3137095 1.2605332 0.8058295 0.6717290 0.7799894 0.582461
[16,] 0.8489141 0.8741438 1.8398915 1.8999114 1.4324921 1.369092
[17,] 1.1388061 0.9619812 1.3758215 1.4550238 2.7023006 3.353566
[18,] 1.2498984 1.2709391 0.5769312 -0.5249477 -0.4679275 -0.526240
[19,] 1.3295647 1.4156370 1.4104662 0.8303430 0.5746710 0.397620
[20,] 0.9545968 0.8752559 1.2214519 1.0124990 0.9070220 0.653432
[21,] 0.9043821 0.9192263 0.8698044 1.2683790 1.5953498 1.455995
[22,] 1.0588337 1.1456352 1.2965641 1.1003951 1.6660189 1.121908
[23,] 1.4028005 1.5734752 1.5615170 2.3826744 2.5658126 2.290897
[24,] 1.1613666 1.2791021 2.0383911 2.1207612 2.2111493 2.111763
[25,] 0.7782585 0.9249847 1.2134758 1.1041866 0.6707068 0.481253
[26,] 0.8174271 0.7746561 1.5815609 1.5696024 0.9111406 1.023812
[27,] -0.1374119 -0.2003897 0.4992319 0.6455341 0.0986794 0.103155
[28,] 0.5518960 0.5165933 0.3643035 -0.1975155 -0.1503111 -0.214335
[29,] -0.1516091 -0.2272455 -0.1822757 -0.0681703 -0.2063802 -0.722423
[30,] 1.3547706 1.7376496 1.3130726 1.2223335 0.4638423 0.997019
[31,] -0.1969786 -0.2254598 -0.5302636 -0.3843449 0.0393851 0.180247
[32,] 0.8362546 0.8054422 0.4678584 0.7717945 0.7895658 0.658203
[33,] 1.0505833 1.0001523 0.3696304 0.9072524 0.5152605 0.371041
[34,] 0.2530171 0.2384017 0.4942344 0.3769767 0.3732504 0.567757
[35,] 0.7015383 0.6687807 0.4455481 0.8541710 1.1351867 0.771278
[36,] 0.4893357 0.5480344 -0.6173631 -1.5364362 -1.3560301 -1.402311
[37,] 0.0905086 0.0969006 0.3349728 0.0893540 0.1259630 0.811233
[38,] 0.3308759 0.3595763 -0.3887214 -0.4454162 -0.4036287 -0.346780
[39,] 0.5224018 0.6684796 0.3938790 -0.1183986 -0.5436138 -0.656470
[40,] -0.0216376 0.0280665 -0.0152695 -0.6099090 -0.7848615 -0.269248
[,7] [,8] [,9] [,10]
[1,] 1.6491223 1.8545335 1.636599 1.46283263
[2,] 2.5965335 3.1931562 3.152559 3.20835574
[3,] 2.0830238 2.4664945 2.542741 2.41670361
[4,] 1.4114517 1.4598354 1.463687 1.49744729
[5,] 1.4083337 1.3849357 1.497119 1.29100875
[6,] 0.4462489 0.0519945 -0.048529 0.17966956
[7,] 1.9810132 1.7974620 1.971759 2.14331791
[8,] 1.4014956 1.3963398 1.535133 1.53835687
[9,] 0.7666658 0.7636972 0.826555 1.03883939
[10,] 1.6855947 1.2696595 1.314247 1.59313857
[11,] 0.9630301 0.8615519 0.801089 0.76855239
[12,] -0.1845794 -0.3106242 -0.284266 -0.19080105
[13,] 0.8938005 0.9174062 0.925504 0.92998922
[14,] 0.8115482 0.8474476 0.341663 0.33646169
[15,] 0.4716408 0.6547423 0.877592 1.24155828
[16,] 1.3231267 1.2086162 1.256752 1.33961522
[17,] 3.3978776 3.0065168 3.046643 3.28277801
[18,] -0.0707482 -0.1265317 0.656215 0.43052904
[19,] 0.3094644 0.2512463 0.163809 0.12632509
[20,] 0.7435572 0.7487507 0.959134 1.07969187
[21,] 1.5817860 1.6596466 1.621931 1.67627249
[22,] 1.0806486 1.2132945 1.308084 0.92246058
[23,] 2.3786127 2.3838004 1.444521 1.45958162
[24,] 2.0319556 2.0709803 2.279890 2.31916162
[25,] 0.3949951 0.5362983 0.753041 0.84625129
[26,] 1.0426307 0.9971052 0.852005 0.72636274
[27,] 0.2267380 0.8767346 0.906749 0.67152447
[28,] -0.2354741 -0.3647931 -0.489492 -0.38269653
[29,] -0.7707832 -0.7388099 -0.449406 -0.17856392
[30,] 0.9685893 1.1157336 0.864800 0.95202957
[31,] 0.0940697 0.3137626 0.156580 -0.00290453
[32,] 0.4860070 0.7841288 0.581270 0.55016605
[33,] 0.1474627 0.2463766 0.271803 0.30548349
[34,] 0.4056165 0.4978832 0.375035 0.27445372
[35,] 0.9525424 0.9091914 0.795917 0.80900400
[36,] -1.2588680 -1.4031854 -1.300330 -1.57341047
[37,] 0.9049435 1.3782536 1.903783 1.97985118
[38,] -0.2881167 -0.2822376 0.126036 -0.11195598
[39,] -0.6530529 -0.7855266 -0.901276 -0.42446058
[40,] -0.1312087 0.1972657 -0.044376 0.13303676
leave-group-out CV with replacements, sampling for validation samples
Code
model_lgo_val
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.363801 1.09480 2.28114 0.1830864 0.340252
2 2 0.336968 1.09703 2.30232 0.1665617 0.340460
3 3 0.184369 1.25898 2.53653 0.1647134 0.413648
4 4 0.210445 1.36420 2.94817 0.1791035 0.525888
5 5 0.140180 1.45357 3.04006 0.0904018 0.413185
6 6 0.170487 1.40933 2.95144 0.1454561 0.400349
7 7 0.159143 1.39888 2.94067 0.1075472 0.326183
8 8 0.170194 1.38985 2.91021 0.1099884 0.281361
9 9 0.204356 1.39806 2.90849 0.1154626 0.292054
10 10 0.228088 1.39846 2.86485 0.1182651 0.289864
largest_residual_sd
1 1.24271
2 1.18930
3 1.45277
4 1.86953
5 1.62192
6 1.50853
7 1.24477
8 1.12713
9 1.19981
10 1.05025
leave-group-out CV with replacements, sampling for validation groups
Code
model_lgo_val_grp
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.429929 1.02017 2.09896 0.157915 0.308277
2 2 0.356071 1.06176 2.16888 0.144152 0.284047
3 3 0.281869 1.10633 2.12948 0.131812 0.237497
4 4 0.220361 1.28987 2.71440 0.157007 0.481053
5 5 0.217795 1.34625 2.93254 0.179068 0.427548
6 6 0.280390 1.27479 2.76109 0.178310 0.377135
7 7 0.281107 1.27343 2.67545 0.158873 0.330947
8 8 0.275181 1.28030 2.64435 0.142921 0.288722
9 9 0.279493 1.28939 2.66300 0.162134 0.315197
10 10 0.239669 1.32197 2.79874 0.147339 0.298241
largest_residual_sd
1 1.125433
2 1.095942
3 0.945416
4 1.918150
5 1.635898
6 1.438595
7 1.286223
8 1.149625
9 1.262230
10 1.155672
leave-group-out CV with replacements, sampling for calibration samples
Code
model_lgo_cal
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.2691921 1.18181 3.63103 0.0638537 0.211518
2 2 0.1908511 1.49100 4.25147 0.0874930 0.512139
3 3 0.1468853 1.46197 3.98373 0.1074832 0.345270
4 4 0.0815181 1.71955 5.07404 0.0695848 0.351242
5 5 0.1122315 1.79944 5.18814 0.1154495 0.289190
6 6 0.1295380 1.85615 5.18935 0.1163384 0.256393
7 7 0.1405696 2.02395 5.53286 0.1341006 0.501816
8 8 0.1520549 2.05865 5.64771 0.1324996 0.467620
9 9 0.1431971 2.33950 6.06980 0.1159063 0.884380
10 10 0.1445006 2.82388 7.14282 0.1322447 2.034923
largest_residual_sd
1 0.917021
2 1.192460
3 1.402095
4 1.606772
5 1.399721
6 0.906160
7 1.227752
8 0.875694
9 1.768225
10 3.802828
leave-group-out CV with replacements, sampling for calibration groups
Code
model_lgo_cal_grp
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.2695347 1.13502 3.79128 0.0400533 0.109637
2 2 0.2008507 1.24736 3.75893 0.0669110 0.274534
3 3 0.1737052 1.32121 3.96362 0.0911547 0.291060
4 4 0.0694125 1.51179 5.41882 0.0516865 0.210120
5 5 0.0915961 1.58572 5.58671 0.0755419 0.373070
6 6 0.1489161 1.69046 5.70209 0.0902207 0.602384
7 7 0.1783545 1.75324 5.55878 0.1168682 0.745663
8 8 0.1949084 1.78180 5.57297 0.1303323 0.834130
9 9 0.2034537 1.84036 5.69771 0.1429594 0.857722
10 10 0.2077281 1.81452 5.55464 0.1292386 0.831910
largest_residual_sd
1 0.894552
2 0.839312
3 1.427501
4 1.313337
5 1.923216
6 2.718395
7 3.201812
8 3.380638
9 3.441806
10 3.290478
leave-group-out CV without replacements, sampling for validation samples
Code
model_lgo_val
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.369174 0.985599 1.91622 0.1804041 0.352230
2 2 0.322137 1.044359 2.07013 0.2318338 0.380289
3 3 0.205027 1.185216 2.36882 0.1689786 0.483876
4 4 0.195170 1.315549 2.70556 0.1048462 0.530118
5 5 0.139494 1.390155 2.92110 0.0941148 0.497337
6 6 0.209015 1.290133 2.73622 0.1405719 0.444979
7 7 0.177839 1.311878 2.68219 0.1275455 0.415269
8 8 0.190319 1.316882 2.63516 0.1226376 0.395689
9 9 0.185303 1.351429 2.79098 0.1566146 0.416994
10 10 0.193744 1.345818 2.73684 0.1592902 0.441188
largest_residual_sd
1 1.14886
2 1.11140
3 1.66934
4 1.94392
5 1.81123
6 1.58668
7 1.49668
8 1.42182
9 1.41460
10 1.49194
leave-group-out CV without replacements, sampling for validation groups
Code
model_lgo_val_grp
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.291731 1.14901 2.40765 0.1601799 0.332618
2 2 0.240313 1.18416 2.42493 0.1883472 0.324622
3 3 0.182452 1.25005 2.62041 0.1150438 0.411217
4 4 0.173434 1.42926 3.24956 0.0917058 0.555597
5 5 0.143825 1.45820 3.08917 0.1223710 0.507362
6 6 0.210500 1.43136 3.17832 0.1709309 0.509128
7 7 0.199310 1.43145 3.11482 0.1773628 0.483016
8 8 0.200771 1.44548 3.11144 0.1746989 0.504139
9 9 0.224143 1.41365 3.05459 0.1695248 0.489714
10 10 0.185825 1.43872 3.15803 0.1523275 0.435768
largest_residual_sd
1 1.14254
2 1.12318
3 1.60837
4 2.04311
5 2.01657
6 1.83389
7 1.71366
8 1.75389
9 1.70575
10 1.55936
leave-group-out CV without replacements, sampling for calibration samples
Code
model_lgo_cal
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.2465648 1.20552 3.71624 0.0626492 0.260849
2 2 0.1785966 1.26989 3.82277 0.0728095 0.290989
3 3 0.1431264 1.40454 4.13654 0.1315368 0.264608
4 4 0.0513488 1.48962 5.08986 0.0417157 0.178492
5 5 0.0698315 1.55171 5.17776 0.0799069 0.229845
6 6 0.0540380 1.78077 5.70056 0.0765734 0.447365
7 7 0.0479602 1.96013 6.21132 0.0633177 0.552745
8 8 0.0533108 2.13838 6.80519 0.0563386 0.557245
9 9 0.0473261 2.36128 7.30154 0.0465435 0.647376
10 10 0.0518935 2.49136 7.65046 0.0340028 0.736890
largest_residual_sd
1 0.774085
2 0.666049
3 1.672492
4 1.612917
5 1.936195
6 2.305444
7 2.473667
8 2.442469
9 3.094434
10 3.425838
leave-group-out CV without replacements, sampling for calibration groups
Code
model_lgo_cal_grp
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.2616733 1.13284 3.71143 0.0604276 0.095189
2 2 0.2239118 1.16293 3.56514 0.0573179 0.147137
3 3 0.1743634 1.33044 3.63627 0.1241146 0.259037
4 4 0.1157869 1.57212 4.85040 0.1100261 0.236189
5 5 0.0930190 1.74368 5.60802 0.1182555 0.251004
6 6 0.0884968 1.81314 5.69565 0.1452464 0.323210
7 7 0.0936500 1.87171 5.83794 0.1515958 0.392297
8 8 0.0965545 2.03026 6.20421 0.1580024 0.546347
9 9 0.0984266 2.14660 6.19579 0.1444790 0.723177
10 10 0.0917639 2.35744 6.63599 0.1224427 1.172826
largest_residual_sd
1 0.765975
2 0.844752
3 1.430349
4 1.529068
5 1.714686
6 1.957500
7 2.210863
8 2.768869
9 2.804162
10 3.516308
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Standard leave-one-out cross-validation computes correctly
Code
model_loo
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.1907858 1.07795 4.15010
2 2 0.1714453 1.09580 4.13192
3 3 0.0819679 1.20480 4.69590
4 4 0.0355508 1.33799 5.90336
5 5 0.0505446 1.33658 5.53559
6 6 0.0767194 1.31468 5.53184
7 7 0.1114027 1.25805 4.94567
8 8 0.1259398 1.23574 4.92648
9 9 0.1288541 1.25258 4.96401
10 10 0.1411676 1.24114 4.78800
$predicted
[,1] [,2] [,3] [,4] [,5] [,6]
[1,] 1.0446085 0.98329435 0.908534 1.3028462 1.4457944 1.5805192
[2,] 3.1717118 3.12659947 2.386776 2.0725946 1.9968483 2.7172822
[3,] 1.3837825 1.38189977 1.490472 1.7381722 1.3468322 1.6714131
[4,] 1.1554923 1.09754865 1.351302 1.6565301 1.7372868 1.8373370
[5,] 1.4078623 1.40943193 1.311899 1.2833824 1.4478563 1.7629474
[6,] 1.1810481 1.12063934 0.861389 0.8971402 0.5837189 0.6822464
[7,] 1.1901304 1.15972582 1.404043 1.5524770 1.4193880 1.5901774
[8,] 1.2993115 1.25125111 1.598284 1.9618138 1.5999243 1.6576442
[9,] 1.2034474 1.15907512 0.941617 1.3138668 1.2900026 1.1502465
[10,] 1.2679902 1.18173123 1.802892 1.7237835 1.6478056 1.5680159
[11,] 1.3674745 1.29743486 1.480776 1.1563395 1.0532725 1.0009785
[12,] 1.2520718 1.19039376 0.758675 0.1928552 0.2460887 -0.1407392
[13,] 1.9972452 1.93411055 1.471041 1.1840451 0.7304496 0.7721750
[14,] 1.2198260 1.10057728 1.130775 1.0074185 0.9179623 0.7892978
[15,] 1.3952095 1.34757727 0.972591 1.0930866 1.4235102 1.0197424
[16,] 0.7685914 0.79307551 1.600779 1.6366630 1.4150700 1.3662941
[17,] 1.1056107 1.00100117 1.301836 1.5081078 2.9627039 3.4835158
[18,] 1.2899041 1.30807632 0.744103 -0.4633613 -0.0955909 -0.0918401
[19,] 1.4298135 1.51910177 1.532744 1.1112607 0.9729363 0.6123976
[20,] 0.9603098 0.91965169 1.203190 1.0134013 0.8999513 0.5832413
[21,] 0.8916425 0.91721887 0.874109 1.1226641 1.6438621 1.4846804
[22,] 0.9747534 1.07244872 1.190155 1.2932204 1.8162101 1.2264571
[23,] 1.3110436 1.57913302 1.622093 2.0837347 2.7545727 2.1491925
[24,] 1.3597190 1.78462641 1.749185 2.3500019 1.7948153 1.9708454
[25,] 0.7879624 0.87489229 1.273954 1.3604508 1.0029450 0.6224437
[26,] 0.7352442 0.69710186 1.353126 1.3424116 0.7559280 0.9347420
[27,] -0.0473157 -0.08295398 0.483507 0.7000857 0.2762821 0.4816685
[28,] 0.6206704 0.54237104 0.810544 0.7275184 0.1340676 -0.3323424
[29,] -0.1588284 -0.23898857 -0.155599 -0.0398143 0.0342136 -0.4308604
[30,] 1.3397144 1.82469866 1.565586 1.6679759 1.3565846 1.7349571
[31,] -0.1396105 -0.17552209 -0.384486 0.2888768 0.1545599 0.4289338
[32,] 0.7511332 0.72327134 0.510156 0.8185432 0.6748977 0.5085584
[33,] 1.0193298 0.97000677 0.280910 0.5648309 0.4062123 0.3317039
[34,] 0.2172360 0.17320550 -1.046575 -0.7146279 -0.4358048 -0.1633423
[35,] 0.7499015 0.71776599 0.440898 0.3728127 0.3044631 0.3772914
[36,] 0.4025481 0.45585549 -0.539636 -1.3935197 -1.2421285 -1.1224805
[37,] 0.1761295 0.18406422 0.311645 0.1253903 0.3380601 0.8756033
[38,] 0.3397961 0.42546322 0.365764 -0.0932110 0.6046665 1.2008404
[39,] 0.5753576 0.73075036 0.404351 -0.1392145 -0.7248622 -0.7550336
[40,] -0.0280170 0.00367707 -0.191153 -0.9623437 -1.1822673 -0.9565843
[,7] [,8] [,9] [,10]
[1,] 1.5477066 1.752734 1.590568827 1.426182
[2,] 2.8138818 2.806242 3.442445775 3.343165
[3,] 2.1005609 2.189906 2.441521326 2.462693
[4,] 1.9407130 2.103613 2.275397713 2.166877
[5,] 1.5345964 1.591429 1.739611856 1.628187
[6,] 0.6014924 0.334107 -0.000554402 0.202096
[7,] 1.3147608 1.349994 1.406306662 1.542724
[8,] 1.6262349 1.562810 1.486491703 1.730039
[9,] 1.0425615 0.885634 0.696448636 0.980946
[10,] 1.2708261 1.108768 1.029506457 0.891124
[11,] 1.0566250 1.000908 0.913340963 0.904762
[12,] 0.2107363 0.164695 0.126116800 0.332339
[13,] 1.0033174 0.948482 0.977849399 1.101874
[14,] 0.8049133 0.649688 0.563565839 0.127084
[15,] 1.1436084 1.350845 1.437248134 1.691404
[16,] 1.4202792 1.340399 1.381952865 1.496388
[17,] 3.3066062 3.226259 3.274326415 3.432708
[18,] 0.4943332 0.513522 0.475987080 0.652000
[19,] 0.5021365 0.394230 0.363972250 0.280833
[20,] 0.6272234 0.560717 0.669883422 0.734885
[21,] 1.5339613 1.669400 1.809975162 1.959616
[22,] 1.0810259 1.139964 1.202353542 0.854566
[23,] 2.2512865 2.182028 1.553774895 1.328911
[24,] 1.9182112 1.890818 2.047989065 2.156327
[25,] 0.5862387 0.878278 0.807882533 0.818914
[26,] 0.9676709 0.692294 0.630163115 0.446937
[27,] 0.9673355 0.993030 1.093420643 0.872125
[28,] -0.5743968 -0.486701 -0.605751862 -0.488161
[29,] -0.6067247 -0.488250 -0.200096284 0.120543
[30,] 1.5294261 1.419037 1.461310330 1.121050
[31,] 0.4879819 0.465832 0.503463114 0.353281
[32,] 0.2770587 0.497006 0.399320389 0.374940
[33,] 0.0690291 0.296303 0.114694828 0.129320
[34,] -0.0719461 0.103673 -0.050931267 -0.301616
[35,] 0.5740121 0.712450 0.443789940 0.531984
[36,] -1.0480767 -1.162312 -1.102753563 -1.360669
[37,] 0.8989776 0.892078 0.963983028 1.068210
[38,] 1.3685463 1.180243 1.083813187 1.290353
[39,] -0.8240022 -0.886028 -0.919517298 -0.336897
[40,] -0.9238946 -0.864766 -0.543266582 -0.910853
Grouped leave-one-out cross-validation computes correctly
Code
model_loo_grp
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.1925516 1.07719 4.18105
2 2 0.1815369 1.08751 4.16178
3 3 0.0835600 1.21939 4.92341
4 4 0.0334632 1.35454 6.13676
5 5 0.0575378 1.32620 5.79967
6 6 0.0823141 1.29974 5.76176
7 7 0.1369511 1.22027 5.11716
8 8 0.1341247 1.22758 5.12018
9 9 0.1524487 1.21471 4.77443
10 10 0.1309786 1.26962 4.93210
$predicted
[,1] [,2] [,3] [,4] [,5] [,6]
[1,] 1.0881100 1.0328756 0.9612339 1.295265 1.4587328 1.7596224
[2,] 3.2599215 3.2107202 2.4171735 1.939702 2.1431280 2.7059442
[3,] 1.4999650 1.5001737 1.5079785 1.889256 1.5686406 1.8530406
[4,] 1.1754074 1.1085038 1.3857604 1.648657 1.7253941 1.8050494
[5,] 1.4144263 1.4150649 1.3472186 1.250913 1.3088329 1.5217600
[6,] 1.2169371 1.1549349 0.8531882 0.966709 0.6535140 0.7926497
[7,] 1.1899439 1.1545313 1.4289493 1.601966 1.4920597 1.8411482
[8,] 1.1485548 1.1312256 1.7668357 1.418030 1.4391747 1.4112287
[9,] 1.2504297 1.1929212 0.9549973 1.353592 1.2699497 1.0416437
[10,] 1.3232303 1.1498827 1.7677529 1.653519 1.5713165 1.4815582
[11,] 1.3512224 1.2592420 1.4740190 1.188283 1.1229686 0.9409617
[12,] 1.3098908 1.2398246 0.7364445 0.247628 0.4293978 -0.0984807
[13,] 1.9392517 1.8776640 1.4021914 0.890107 0.5224345 0.6159536
[14,] 1.2070464 1.0191163 1.0084150 0.879713 0.8467352 0.6146830
[15,] 1.3072054 1.2764335 0.9677609 0.911877 1.0260813 0.7837058
[16,] 0.7905377 0.8156863 1.7591085 1.811898 1.3403234 1.3324988
[17,] 1.0693572 0.9508371 1.2760525 1.464490 2.7502432 3.3702974
[18,] 1.2589521 1.2782207 0.5165913 -0.696755 -0.3596693 -0.3217593
[19,] 1.3973397 1.5192299 1.5299591 1.016943 0.9027017 0.6272409
[20,] 0.9910055 0.9264534 1.2064609 0.975023 0.8515144 0.6298432
[21,] 0.8785813 0.8982039 0.8398427 1.187185 1.5456666 1.4915579
[22,] 1.0180661 1.0966131 1.2208753 1.353090 1.8214272 1.1429995
[23,] 1.3697416 1.5128313 1.5964575 2.271828 2.6080134 2.1670241
[24,] 1.3641851 1.7570990 1.7236130 2.311963 1.8006702 1.9312405
[25,] 0.7757485 0.8512305 1.2531435 1.256351 0.6970350 0.4449747
[26,] 0.7605389 0.7169889 1.5306390 1.595171 0.9181457 0.9964477
[27,] -0.0513147 -0.0936769 0.4893165 0.729653 0.3140999 0.5382116
[28,] 0.5649629 0.5299872 0.4156221 -0.110987 -0.1384198 -0.1251633
[29,] -0.1399256 -0.2556783 -0.2196451 -0.072982 -0.0465467 -0.4138118
[30,] 1.3919287 1.7458227 1.3593493 1.351625 0.8363609 1.2288825
[31,] -0.1400117 -0.1753219 -0.4394030 0.158141 0.0864143 0.5175610
[32,] 0.7823969 0.7548588 0.5189611 0.774456 0.5407821 0.5304987
[33,] 1.0345799 1.0002473 0.4055530 0.749396 0.4838322 0.3757565
[34,] 0.2190944 0.1586958 -1.0462947 -0.748272 -0.4655724 -0.1646025
[35,] 0.6996435 0.6805029 0.3985226 0.662247 1.0897036 0.8392130
[36,] 0.4478598 0.5026411 -0.6831844 -1.448923 -1.4318863 -1.2186694
[37,] 0.1488223 0.1513149 0.3446599 0.157994 0.4415925 1.1431274
[38,] 0.3452238 0.3756002 -0.4712273 -0.513266 -0.4604872 -0.3505988
[39,] 0.5596339 0.7649973 0.4726419 -0.234891 -0.6423080 -0.6713277
[40,] 0.0128614 0.0667129 -0.0715157 -0.610302 -0.7367236 -0.5021823
[,7] [,8] [,9] [,10]
[1,] 1.6760116 1.903652 1.75185708 1.5442621
[2,] 2.8225343 2.798924 3.32876150 3.1790450
[3,] 2.1911055 2.345965 2.54328013 2.5937252
[4,] 1.8809337 2.069680 2.24628665 2.0988531
[5,] 1.6633610 1.578294 1.40500682 1.5263056
[6,] 0.6842361 0.334867 0.19595637 0.3817845
[7,] 1.6788858 1.614582 1.82504965 2.0234288
[8,] 1.3604029 1.356666 1.39584491 1.3854275
[9,] 0.9636241 0.888529 0.78707722 0.6883065
[10,] 1.2629078 1.143080 1.20716019 1.4071560
[11,] 1.0695252 1.014264 0.95734607 0.7819241
[12,] 0.2066336 0.216409 0.12907080 0.2997945
[13,] 0.8246604 0.900462 0.98172152 1.0262164
[14,] 0.6476780 0.519863 0.39942712 -0.1537111
[15,] 1.0029224 0.985831 1.38171049 1.4719133
[16,] 1.3490186 1.308181 1.36857978 1.4267864
[17,] 3.2123622 2.950942 3.08006270 3.3429864
[18,] 0.3228425 0.319823 0.66556639 0.5079022
[19,] 0.5219368 0.447613 0.46411949 0.6763399
[20,] 0.6795841 0.603008 0.71842929 1.1737234
[21,] 1.4507505 1.588131 1.73163346 1.8017082
[22,] 1.0868835 1.077014 1.15974817 0.8586015
[23,] 2.2452667 2.159056 1.60703611 1.4031475
[24,] 1.9232907 1.906656 2.07864098 2.2500474
[25,] 0.6398720 0.730158 0.74496097 0.8136387
[26,] 1.0351966 0.975608 0.79045975 0.7001664
[27,] 0.8454976 1.034764 1.04510012 0.7674995
[28,] -0.2566797 -0.410120 -0.35059789 -0.3007283
[29,] -0.5746333 -0.460795 -0.30380328 0.1172265
[30,] 1.0368278 1.080222 1.23130556 0.7660568
[31,] 0.5688341 0.662774 0.63451806 0.2322245
[32,] 0.4778030 0.264378 0.56967808 0.4368485
[33,] 0.1091056 0.235488 0.12798767 0.1268117
[34,] -0.0656172 0.142519 -0.00581201 -0.2997945
[35,] 0.6706276 0.869964 0.82674335 0.6940226
[36,] -1.2070947 -1.337145 -1.27918684 -1.5521520
[37,] 1.2251993 1.254284 1.39268120 1.5029577
[38,] -0.1236979 -0.036478 0.05254022 -0.0869077
[39,] -0.7614432 -0.860501 -0.97963211 -0.5517583
[40,] -0.6909046 -0.762799 -0.36528585 -1.1287137
kfold validation with sequential folds computes as expected
Code
model_kfold_seq
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.219662793 1.05514 4.15475
2 2 0.188239588 1.08092 4.18400
3 3 0.000396467 1.46278 6.75533
4 4 0.008137843 1.44254 6.50859
5 5 0.005722052 1.47667 6.78341
6 6 0.020672149 1.44094 6.59828
7 7 0.024579032 1.42647 6.43074
8 8 0.012904089 1.47878 6.72093
9 9 0.024874182 1.46802 6.57209
10 10 0.026035594 1.49622 6.48475
$predicted
[,1] [,2] [,3] [,4] [,5] [,6]
[1,] 1.12141374 1.0591969 0.989899 1.2087078 1.3977724 1.7939264
[2,] 3.16448837 3.1016932 2.153296 1.5084967 1.9012447 2.6409786
[3,] 1.26210608 1.2624026 1.760598 1.9032429 1.6151636 1.5188757
[4,] 1.18590868 1.0741919 1.307813 1.6182545 1.7256341 1.9055217
[5,] 1.53854667 1.5437645 1.437967 1.3798294 1.3300720 1.4407544
[6,] 1.23897666 1.1723801 0.837910 0.8580137 0.5869506 0.8008518
[7,] 1.26386363 1.2237813 1.412163 1.4548263 1.3552570 1.8197891
[8,] 1.16920715 1.1905507 1.394153 1.5678435 1.2895333 1.2910978
[9,] 1.25873511 1.1847341 0.895515 1.2940288 1.2259674 1.0921717
[10,] 1.26996232 1.1602306 1.718319 1.5119491 1.1983559 1.0878639
[11,] 1.37198156 1.2690203 1.583184 1.3744552 1.1553865 0.9564948
[12,] 1.26870514 1.1843730 0.714577 0.3084872 0.7281426 -0.0122294
[13,] 1.60740244 1.6568459 1.858004 1.6305179 1.5943638 1.4404198
[14,] 1.21785918 0.8928057 0.864581 0.7777683 0.7263353 0.4520195
[15,] 1.41686485 1.3692698 0.946665 0.8901010 1.0893121 0.8252939
[16,] 0.79639263 0.8168586 1.746706 1.7418530 1.3018149 1.4233019
[17,] 1.13741182 1.0170652 1.288108 1.5172838 2.6954485 3.3299280
[18,] 1.28525340 1.2560019 -1.315332 -1.0685931 -1.3434145 -1.1582782
[19,] 1.40845953 1.5977811 1.615901 1.3546084 1.1908341 0.7569578
[20,] 0.94667737 0.9074720 1.167373 0.8726397 0.5978213 0.4638440
[21,] 0.92187717 0.9423956 0.854233 0.8685480 1.3852204 1.4384996
[22,] 0.98502384 1.0685499 1.225843 1.3858421 1.9813534 1.1635363
[23,] 1.15969898 1.0372281 0.720657 0.5798342 0.4864652 0.4499012
[24,] 1.37679266 2.0848187 1.976549 2.4790998 1.9424941 2.0085878
[25,] 0.81377064 0.9438002 1.283370 1.3045427 0.8559435 0.4020797
[26,] 0.76525539 0.7177685 1.523395 1.6078543 0.8917882 0.8689254
[27,] -0.03763849 -0.0699191 0.648181 0.9447188 0.4331535 0.6137553
[28,] 0.55562389 0.5979787 0.222683 0.1890947 0.0165546 0.1625324
[29,] -0.15825238 -0.3443888 -0.437561 -0.4395019 -0.3570974 -0.3774398
[30,] 1.33674795 1.5656208 1.169839 1.1839017 0.5836010 0.7584058
[31,] -0.04816191 -0.0854600 -0.445785 0.0789003 0.1388675 0.5433961
[32,] 0.75589311 0.7200567 0.517694 0.6513169 0.2519242 0.2990146
[33,] 0.89632814 0.9216488 1.488125 1.0319917 0.9607677 1.2165525
[34,] 0.21942492 0.1155486 -1.162950 -0.9584766 -0.6720301 -0.1495804
[35,] 0.72738997 0.6991256 0.449713 0.5767511 0.9751631 0.8694685
[36,] 0.44070783 0.4894006 -0.679919 -1.4734950 -1.2700146 -1.1539348
[37,] 0.17221894 0.1816262 0.465953 0.2466963 0.5445169 1.1265086
[38,] 0.32454194 0.2831546 -0.597118 -0.7673480 -0.6317417 -0.6202179
[39,] 0.55470782 0.8482987 0.449982 0.0623944 -0.3222400 -0.4741903
[40,] -0.00512204 0.0331817 -0.151793 -0.8152413 -1.3321213 -1.2464800
[,7] [,8] [,9] [,10]
[1,] 1.6285883 1.8878986 1.728767 1.5056186
[2,] 2.8629848 2.8281641 3.268951 3.1416230
[3,] 1.6187843 1.8511682 1.891477 2.0951589
[4,] 2.0343770 2.2392400 2.285925 2.1051201
[5,] 1.3115077 1.2695081 1.551247 1.3596055
[6,] 0.7319406 0.6166484 0.374263 0.4132271
[7,] 1.7999699 1.7437641 2.088015 2.1360391
[8,] 1.2821456 1.2903059 1.324110 1.2384623
[9,] 0.9374948 0.8244022 0.736598 1.0224638
[10,] 1.0126707 0.8688705 1.082639 1.0268184
[11,] 1.0960996 1.0585730 0.966304 0.7752257
[12,] 0.1446080 0.3903490 0.186804 0.2871651
[13,] 1.5102903 1.9157248 1.847912 1.8644729
[14,] 0.4930927 0.4761165 0.379292 -0.2100153
[15,] 0.7008128 0.8820428 0.980134 1.1300794
[16,] 1.4615692 1.6145789 1.649679 1.5173451
[17,] 3.1922696 3.0390117 3.313782 3.4423820
[18,] -0.9907372 -1.2809284 -1.132090 -1.0447545
[19,] 0.6695845 0.5885439 0.602690 0.5589785
[20,] 0.3996173 0.5906048 0.855939 0.9843059
[21,] 1.3674456 1.6023130 1.747907 1.7871138
[22,] 1.0759490 0.6647550 0.684846 0.4129237
[23,] 0.7727201 0.3109142 0.153672 -0.0843032
[24,] 2.0201584 1.9229440 2.023875 2.2886372
[25,] 0.3279007 0.5067343 0.659702 0.5882754
[26,] 0.8932696 0.6301944 0.333344 0.4170709
[27,] 0.6388847 0.9956452 0.653169 0.5796543
[28,] 0.1271821 0.2166192 0.278631 0.1536481
[29,] -0.6049466 -0.2591100 -0.181212 0.2010149
[30,] 0.8546397 0.7024227 0.710237 0.4441341
[31,] 0.6153079 0.8101378 0.766264 0.3011955
[32,] 0.4945365 0.1743647 0.368264 0.2889312
[33,] 1.1718241 1.1541669 1.187270 1.1074823
[34,] -0.0835881 0.0118703 -0.120811 -0.3257080
[35,] 1.0691559 1.1036607 0.960871 1.0655788
[36,] -1.1232649 -1.1309105 -1.216106 -1.4986033
[37,] 1.1065974 1.2958907 1.351870 1.4990611
[38,] -0.6718233 -0.6457361 -0.601511 -0.7171419
[39,] -0.4590004 -0.6748046 -0.594887 0.1416692
[40,] -1.2607255 -1.3428116 -1.191764 -1.6578293
kfold validation with sequential folds with groups computes as expected
Code
model_kfold_seq
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.219662793 1.05514 4.15475
2 2 0.188239588 1.08092 4.18400
3 3 0.000396467 1.46278 6.75533
4 4 0.008137843 1.44254 6.50859
5 5 0.005722052 1.47667 6.78341
6 6 0.020672149 1.44094 6.59828
7 7 0.024579032 1.42647 6.43074
8 8 0.012904089 1.47878 6.72093
9 9 0.024874182 1.46802 6.57209
10 10 0.026035594 1.49622 6.48475
$predicted
[,1] [,2] [,3] [,4] [,5] [,6]
[1,] 1.12141374 1.0591969 0.989899 1.2087078 1.3977724 1.7939264
[2,] 3.16448837 3.1016932 2.153296 1.5084967 1.9012447 2.6409786
[3,] 1.26210608 1.2624026 1.760598 1.9032429 1.6151636 1.5188757
[4,] 1.18590868 1.0741919 1.307813 1.6182545 1.7256341 1.9055217
[5,] 1.53854667 1.5437645 1.437967 1.3798294 1.3300720 1.4407544
[6,] 1.23897666 1.1723801 0.837910 0.8580137 0.5869506 0.8008518
[7,] 1.26386363 1.2237813 1.412163 1.4548263 1.3552570 1.8197891
[8,] 1.16920715 1.1905507 1.394153 1.5678435 1.2895333 1.2910978
[9,] 1.25873511 1.1847341 0.895515 1.2940288 1.2259674 1.0921717
[10,] 1.26996232 1.1602306 1.718319 1.5119491 1.1983559 1.0878639
[11,] 1.37198156 1.2690203 1.583184 1.3744552 1.1553865 0.9564948
[12,] 1.26870514 1.1843730 0.714577 0.3084872 0.7281426 -0.0122294
[13,] 1.60740244 1.6568459 1.858004 1.6305179 1.5943638 1.4404198
[14,] 1.21785918 0.8928057 0.864581 0.7777683 0.7263353 0.4520195
[15,] 1.41686485 1.3692698 0.946665 0.8901010 1.0893121 0.8252939
[16,] 0.79639263 0.8168586 1.746706 1.7418530 1.3018149 1.4233019
[17,] 1.13741182 1.0170652 1.288108 1.5172838 2.6954485 3.3299280
[18,] 1.28525340 1.2560019 -1.315332 -1.0685931 -1.3434145 -1.1582782
[19,] 1.40845953 1.5977811 1.615901 1.3546084 1.1908341 0.7569578
[20,] 0.94667737 0.9074720 1.167373 0.8726397 0.5978213 0.4638440
[21,] 0.92187717 0.9423956 0.854233 0.8685480 1.3852204 1.4384996
[22,] 0.98502384 1.0685499 1.225843 1.3858421 1.9813534 1.1635363
[23,] 1.15969898 1.0372281 0.720657 0.5798342 0.4864652 0.4499012
[24,] 1.37679266 2.0848187 1.976549 2.4790998 1.9424941 2.0085878
[25,] 0.81377064 0.9438002 1.283370 1.3045427 0.8559435 0.4020797
[26,] 0.76525539 0.7177685 1.523395 1.6078543 0.8917882 0.8689254
[27,] -0.03763849 -0.0699191 0.648181 0.9447188 0.4331535 0.6137553
[28,] 0.55562389 0.5979787 0.222683 0.1890947 0.0165546 0.1625324
[29,] -0.15825238 -0.3443888 -0.437561 -0.4395019 -0.3570974 -0.3774398
[30,] 1.33674795 1.5656208 1.169839 1.1839017 0.5836010 0.7584058
[31,] -0.04816191 -0.0854600 -0.445785 0.0789003 0.1388675 0.5433961
[32,] 0.75589311 0.7200567 0.517694 0.6513169 0.2519242 0.2990146
[33,] 0.89632814 0.9216488 1.488125 1.0319917 0.9607677 1.2165525
[34,] 0.21942492 0.1155486 -1.162950 -0.9584766 -0.6720301 -0.1495804
[35,] 0.72738997 0.6991256 0.449713 0.5767511 0.9751631 0.8694685
[36,] 0.44070783 0.4894006 -0.679919 -1.4734950 -1.2700146 -1.1539348
[37,] 0.17221894 0.1816262 0.465953 0.2466963 0.5445169 1.1265086
[38,] 0.32454194 0.2831546 -0.597118 -0.7673480 -0.6317417 -0.6202179
[39,] 0.55470782 0.8482987 0.449982 0.0623944 -0.3222400 -0.4741903
[40,] -0.00512204 0.0331817 -0.151793 -0.8152413 -1.3321213 -1.2464800
[,7] [,8] [,9] [,10]
[1,] 1.6285883 1.8878986 1.728767 1.5056186
[2,] 2.8629848 2.8281641 3.268951 3.1416230
[3,] 1.6187843 1.8511682 1.891477 2.0951589
[4,] 2.0343770 2.2392400 2.285925 2.1051201
[5,] 1.3115077 1.2695081 1.551247 1.3596055
[6,] 0.7319406 0.6166484 0.374263 0.4132271
[7,] 1.7999699 1.7437641 2.088015 2.1360391
[8,] 1.2821456 1.2903059 1.324110 1.2384623
[9,] 0.9374948 0.8244022 0.736598 1.0224638
[10,] 1.0126707 0.8688705 1.082639 1.0268184
[11,] 1.0960996 1.0585730 0.966304 0.7752257
[12,] 0.1446080 0.3903490 0.186804 0.2871651
[13,] 1.5102903 1.9157248 1.847912 1.8644729
[14,] 0.4930927 0.4761165 0.379292 -0.2100153
[15,] 0.7008128 0.8820428 0.980134 1.1300794
[16,] 1.4615692 1.6145789 1.649679 1.5173451
[17,] 3.1922696 3.0390117 3.313782 3.4423820
[18,] -0.9907372 -1.2809284 -1.132090 -1.0447545
[19,] 0.6695845 0.5885439 0.602690 0.5589785
[20,] 0.3996173 0.5906048 0.855939 0.9843059
[21,] 1.3674456 1.6023130 1.747907 1.7871138
[22,] 1.0759490 0.6647550 0.684846 0.4129237
[23,] 0.7727201 0.3109142 0.153672 -0.0843032
[24,] 2.0201584 1.9229440 2.023875 2.2886372
[25,] 0.3279007 0.5067343 0.659702 0.5882754
[26,] 0.8932696 0.6301944 0.333344 0.4170709
[27,] 0.6388847 0.9956452 0.653169 0.5796543
[28,] 0.1271821 0.2166192 0.278631 0.1536481
[29,] -0.6049466 -0.2591100 -0.181212 0.2010149
[30,] 0.8546397 0.7024227 0.710237 0.4441341
[31,] 0.6153079 0.8101378 0.766264 0.3011955
[32,] 0.4945365 0.1743647 0.368264 0.2889312
[33,] 1.1718241 1.1541669 1.187270 1.1074823
[34,] -0.0835881 0.0118703 -0.120811 -0.3257080
[35,] 1.0691559 1.1036607 0.960871 1.0655788
[36,] -1.1232649 -1.1309105 -1.216106 -1.4986033
[37,] 1.1065974 1.2958907 1.351870 1.4990611
[38,] -0.6718233 -0.6457361 -0.601511 -0.7171419
[39,] -0.4590004 -0.6748046 -0.594887 0.1416692
[40,] -1.2607255 -1.3428116 -1.191764 -1.6578293
kfold validation with random folds are correct
Code
round_numeric_tol(model_kfold_rand)
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.19309 1.07484 4.12952
2 2 0.18826 1.07851 4.03853
3 3 0.06769 1.22998 4.76399
4 4 0.02683 1.36921 6.07563
5 5 0.03140 1.34289 5.83517
6 6 0.08938 1.29819 5.38902
7 7 0.13102 1.26886 4.98319
8 8 0.18326 1.24445 4.44319
9 9 0.15052 1.30201 4.65957
10 10 0.15929 1.32796 4.74766
$predicted
[,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8]
[1,] 1.01281 0.91159 0.75778 1.04546 1.30255 1.92145 1.70777 1.98302
[2,] 2.81320 2.68771 2.13933 2.01621 1.98810 2.50211 3.04701 3.54606
[3,] 1.42338 1.41935 1.45359 1.88740 1.61179 1.96579 2.25107 2.65211
[4,] 1.19506 1.14081 1.48081 1.76256 1.76836 1.90898 1.97634 2.18578
[5,] 1.38005 1.36509 1.18871 1.00172 1.33251 2.12004 2.12425 2.40408
[6,] 1.22066 1.16282 0.77891 0.84980 0.63717 0.77932 0.81117 0.50821
[7,] 1.39094 1.36707 1.57079 1.58616 1.32449 1.43491 1.40943 1.35597
[8,] 1.24099 1.14691 1.45159 1.95483 1.76501 2.07885 2.04580 1.98987
[9,] 1.12583 1.09828 1.54190 1.82326 1.77981 1.72203 1.81813 1.75062
[10,] 1.26612 1.15614 1.83785 1.71287 1.57558 1.46262 1.25708 0.92624
[11,] 1.50837 1.42533 1.69446 1.28677 1.31479 1.31648 1.23826 1.28396
[12,] 1.39643 1.32083 1.07555 0.62524 0.99269 0.71433 0.53672 0.61208
[13,] 2.11421 2.00443 1.64565 1.26259 1.12108 1.00672 0.92457 0.87214
[14,] 1.18270 1.08400 1.20997 0.98952 0.90405 0.85461 0.77636 0.71714
[15,] 1.35460 1.31357 1.07213 0.97302 1.16935 0.89209 0.92435 1.08146
[16,] 0.83249 0.86995 1.54287 1.74409 1.63905 1.65666 1.67960 1.64699
[17,] 1.03926 0.84364 1.10764 1.22519 2.22846 3.29966 3.43158 3.62506
[18,] 1.31048 1.40147 0.67601 -0.63563 -0.39517 0.05098 0.45681 0.99681
[19,] 1.29428 1.41050 1.35636 0.70984 0.52056 0.12498 0.02745 -0.15016
[20,] 1.05692 1.02124 1.41404 1.22426 1.15598 0.96806 1.00187 1.00774
[21,] 0.82445 0.87013 0.81055 0.94600 1.05085 1.06426 1.14516 1.35647
[22,] 0.96576 1.03558 1.23148 1.31502 1.78567 1.22152 1.06178 1.21506
[23,] 1.18810 1.52794 1.36598 1.24430 0.99802 1.03060 1.37700 1.08992
[24,] 1.54084 1.81868 1.50107 2.20660 1.74999 1.95107 2.10433 2.02947
[25,] 0.79424 0.88267 1.28083 1.29353 0.73949 0.56020 0.47640 0.70044
[26,] 0.69019 0.66893 1.22833 1.33264 0.88196 1.15156 1.18847 1.18450
[27,] -0.07142 -0.08666 0.38902 0.77622 0.48503 0.84251 1.13889 1.45558
[28,] 0.59876 0.49174 0.49759 0.17511 -0.03242 0.00191 -0.31801 -0.37437
[29,] -0.20057 -0.26985 -0.03448 -0.14158 -0.43290 -0.59401 -0.53116 -0.39810
[30,] 1.17204 1.49154 1.63719 1.74486 1.71179 1.91687 1.88895 1.44019
[31,] -0.14260 -0.16663 -0.38494 0.30056 0.08761 0.36012 0.53247 0.81318
[32,] 0.72694 0.69480 0.32859 0.55150 0.48186 0.64972 0.28856 0.59533
[33,] 0.93109 0.88281 1.05981 1.42133 0.96035 1.15133 0.85582 0.75045
[34,] 0.18191 0.13832 -1.31404 -0.91146 -0.59287 -0.24113 -0.20995 0.15543
[35,] 0.73197 0.69607 0.22548 0.11569 0.25376 0.53515 0.40372 0.87645
[36,] 0.39295 0.50588 -0.40481 -1.52557 -1.28998 -1.43199 -1.45528 -1.54178
[37,] 0.24561 0.25342 0.13420 0.08167 0.35303 0.53924 0.73601 0.65839
[38,] 0.29302 0.34437 0.25088 0.12596 1.33886 1.61255 1.82842 1.65929
[39,] 0.54300 0.78686 0.44149 -0.28443 -0.72249 -1.18766 -1.29510 -1.89784
[40,] 0.01083 0.03643 -0.31439 -0.84274 -0.68106 -0.54969 -0.62222 -0.77754
[,9] [,10]
[1,] 1.77888 1.70130
[2,] 3.84398 4.01221
[3,] 2.89091 2.74565
[4,] 2.48443 2.47732
[5,] 2.22454 2.41299
[6,] 0.16680 0.40421
[7,] 1.32581 1.55423
[8,] 2.34766 2.53169
[9,] 1.70093 1.74350
[10,] 1.00007 1.08671
[11,] 1.36997 1.21015
[12,] 0.92293 0.62875
[13,] 0.93530 0.63863
[14,] 0.44626 0.02482
[15,] 0.98863 1.12605
[16,] 1.96064 1.96581
[17,] 3.51212 3.81762
[18,] 0.78043 0.69234
[19,] -0.15071 -0.07686
[20,] 1.37400 1.32301
[21,] 1.24849 1.26657
[22,] 1.40923 0.98184
[23,] 0.74660 0.76849
[24,] 2.25208 2.39836
[25,] 0.79839 0.78380
[26,] 1.25338 1.19185
[27,] 1.65807 1.54164
[28,] -0.32042 -0.25112
[29,] -0.20439 -0.00291
[30,] 1.50586 1.51172
[31,] 0.96035 0.73190
[32,] 0.46860 0.18946
[33,] 0.75862 0.83778
[34,] -0.01117 -0.41177
[35,] 0.68610 0.55928
[36,] -1.79589 -1.96331
[37,] 0.76983 0.79826
[38,] 1.66222 1.88028
[39,] -1.48765 -1.43388
[40,] -0.29844 -0.68673
kfold validation with random folds and groups are correct
Code
model_kfold_rand
Output
$grid
ncomp rsq rmse largest_residual
1 1 0.1897808 1.07953 4.19010
2 2 0.1867628 1.08217 4.16906
3 3 0.0773967 1.20391 4.86307
4 4 0.0191207 1.37000 5.96495
5 5 0.0505571 1.34154 5.90793
6 6 0.0724797 1.33382 5.96624
7 7 0.0967633 1.28919 5.51075
8 8 0.0989650 1.29443 5.56653
9 9 0.1567023 1.20967 4.78378
10 10 0.1348268 1.23953 5.00947
$predicted
[,1] [,2] [,3] [,4] [,5] [,6]
[1,] 1.1309608 1.0904898 1.0136368 0.8538067 1.5158369 1.531355
[2,] 3.1760714 3.1098797 2.0480908 1.6829070 1.9444615 2.477222
[3,] 1.5396584 1.5358565 1.5065584 1.2564427 1.5578420 1.903386
[4,] 1.0116656 0.9916633 1.3134406 1.2493471 1.3138650 1.325787
[5,] 1.4217570 1.4287384 1.2809857 1.1118101 1.2320958 1.562242
[6,] 1.2963383 1.2298705 0.7780023 0.7748613 0.4413904 0.553498
[7,] 1.2761374 1.2265260 1.5914699 1.7865702 1.7144306 2.013035
[8,] 1.1388663 1.1236339 1.7429711 1.4675622 1.4885831 1.395880
[9,] 1.1880321 1.1486876 0.8775483 1.0853830 0.9401679 0.912552
[10,] 1.2861681 1.0873453 1.7643407 1.6552439 1.5802090 1.652281
[11,] 1.4154672 1.3520975 1.5120235 1.3523853 0.8781164 0.928647
[12,] 1.3344259 1.2539158 0.5731814 -0.1211956 -0.0684052 -0.527553
[13,] 2.0013098 1.9196780 1.5027941 0.8328288 0.5394936 0.723540
[14,] 1.0367797 0.9804287 0.7588370 0.8485325 0.7905695 0.782100
[15,] 1.3137095 1.2605332 0.8058295 0.6717290 0.7799894 0.582461
[16,] 0.8489141 0.8741438 1.8398915 1.8999114 1.4324921 1.369092
[17,] 1.1388061 0.9619812 1.3758215 1.4550238 2.7023006 3.353566
[18,] 1.2498984 1.2709391 0.5769312 -0.5249477 -0.4679275 -0.526240
[19,] 1.3295647 1.4156370 1.4104662 0.8303430 0.5746710 0.397620
[20,] 0.9545968 0.8752559 1.2214519 1.0124990 0.9070220 0.653432
[21,] 0.9043821 0.9192263 0.8698044 1.2683790 1.5953498 1.455995
[22,] 1.0588337 1.1456352 1.2965641 1.1003951 1.6660189 1.121908
[23,] 1.4028005 1.5734752 1.5615170 2.3826744 2.5658126 2.290897
[24,] 1.1613666 1.2791021 2.0383911 2.1207612 2.2111493 2.111763
[25,] 0.7782585 0.9249847 1.2134758 1.1041866 0.6707068 0.481253
[26,] 0.8174271 0.7746561 1.5815609 1.5696024 0.9111406 1.023812
[27,] -0.1374119 -0.2003897 0.4992319 0.6455341 0.0986794 0.103155
[28,] 0.5518960 0.5165933 0.3643035 -0.1975155 -0.1503111 -0.214335
[29,] -0.1516091 -0.2272455 -0.1822757 -0.0681703 -0.2063802 -0.722423
[30,] 1.3547706 1.7376496 1.3130726 1.2223335 0.4638423 0.997019
[31,] -0.1969786 -0.2254598 -0.5302636 -0.3843449 0.0393851 0.180247
[32,] 0.8362546 0.8054422 0.4678584 0.7717945 0.7895658 0.658203
[33,] 1.0505833 1.0001523 0.3696304 0.9072524 0.5152605 0.371041
[34,] 0.2530171 0.2384017 0.4942344 0.3769767 0.3732504 0.567757
[35,] 0.7015383 0.6687807 0.4455481 0.8541710 1.1351867 0.771278
[36,] 0.4893357 0.5480344 -0.6173631 -1.5364362 -1.3560301 -1.402311
[37,] 0.0905086 0.0969006 0.3349728 0.0893540 0.1259630 0.811233
[38,] 0.3308759 0.3595763 -0.3887214 -0.4454162 -0.4036287 -0.346780
[39,] 0.5224018 0.6684796 0.3938790 -0.1183986 -0.5436138 -0.656470
[40,] -0.0216376 0.0280665 -0.0152695 -0.6099090 -0.7848615 -0.269248
[,7] [,8] [,9] [,10]
[1,] 1.6491223 1.8545335 1.636599 1.46283263
[2,] 2.5965335 3.1931562 3.152559 3.20835574
[3,] 2.0830238 2.4664945 2.542741 2.41670361
[4,] 1.4114517 1.4598354 1.463687 1.49744729
[5,] 1.4083337 1.3849357 1.497119 1.29100875
[6,] 0.4462489 0.0519945 -0.048529 0.17966956
[7,] 1.9810132 1.7974620 1.971759 2.14331791
[8,] 1.4014956 1.3963398 1.535133 1.53835687
[9,] 0.7666658 0.7636972 0.826555 1.03883939
[10,] 1.6855947 1.2696595 1.314247 1.59313857
[11,] 0.9630301 0.8615519 0.801089 0.76855239
[12,] -0.1845794 -0.3106242 -0.284266 -0.19080105
[13,] 0.8938005 0.9174062 0.925504 0.92998922
[14,] 0.8115482 0.8474476 0.341663 0.33646169
[15,] 0.4716408 0.6547423 0.877592 1.24155828
[16,] 1.3231267 1.2086162 1.256752 1.33961522
[17,] 3.3978776 3.0065168 3.046643 3.28277801
[18,] -0.0707482 -0.1265317 0.656215 0.43052904
[19,] 0.3094644 0.2512463 0.163809 0.12632509
[20,] 0.7435572 0.7487507 0.959134 1.07969187
[21,] 1.5817860 1.6596466 1.621931 1.67627249
[22,] 1.0806486 1.2132945 1.308084 0.92246058
[23,] 2.3786127 2.3838004 1.444521 1.45958162
[24,] 2.0319556 2.0709803 2.279890 2.31916162
[25,] 0.3949951 0.5362983 0.753041 0.84625129
[26,] 1.0426307 0.9971052 0.852005 0.72636274
[27,] 0.2267380 0.8767346 0.906749 0.67152447
[28,] -0.2354741 -0.3647931 -0.489492 -0.38269653
[29,] -0.7707832 -0.7388099 -0.449406 -0.17856392
[30,] 0.9685893 1.1157336 0.864800 0.95202957
[31,] 0.0940697 0.3137626 0.156580 -0.00290453
[32,] 0.4860070 0.7841288 0.581270 0.55016605
[33,] 0.1474627 0.2463766 0.271803 0.30548349
[34,] 0.4056165 0.4978832 0.375035 0.27445372
[35,] 0.9525424 0.9091914 0.795917 0.80900400
[36,] -1.2588680 -1.4031854 -1.300330 -1.57341047
[37,] 0.9049435 1.3782536 1.903783 1.97985118
[38,] -0.2881167 -0.2822376 0.126036 -0.11195598
[39,] -0.6530529 -0.7855266 -0.901276 -0.42446058
[40,] -0.1312087 0.1972657 -0.044376 0.13303676
leave-group-out CV with replacements, sampling for validation samples
Code
model_lgo_val
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.363801 1.09480 2.28114 0.1830864 0.340252
2 2 0.336968 1.09703 2.30232 0.1665617 0.340460
3 3 0.184369 1.25898 2.53653 0.1647134 0.413648
4 4 0.210445 1.36420 2.94817 0.1791035 0.525888
5 5 0.140180 1.45357 3.04006 0.0904018 0.413185
6 6 0.170487 1.40933 2.95144 0.1454561 0.400349
7 7 0.159143 1.39888 2.94067 0.1075472 0.326183
8 8 0.170194 1.38985 2.91021 0.1099884 0.281361
9 9 0.204356 1.39806 2.90849 0.1154626 0.292054
10 10 0.228088 1.39846 2.86485 0.1182651 0.289864
largest_residual_sd
1 1.24271
2 1.18930
3 1.45277
4 1.86953
5 1.62192
6 1.50853
7 1.24477
8 1.12713
9 1.19981
10 1.05025
leave-group-out CV with replacements, sampling for validation groups
Code
model_lgo_val_grp
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.429929 1.02017 2.09896 0.157915 0.308277
2 2 0.356071 1.06176 2.16888 0.144152 0.284047
3 3 0.281869 1.10633 2.12948 0.131812 0.237497
4 4 0.220361 1.28987 2.71440 0.157007 0.481053
5 5 0.217795 1.34625 2.93254 0.179068 0.427548
6 6 0.280390 1.27479 2.76109 0.178310 0.377135
7 7 0.281107 1.27343 2.67545 0.158873 0.330947
8 8 0.275181 1.28030 2.64435 0.142921 0.288722
9 9 0.279493 1.28939 2.66300 0.162134 0.315197
10 10 0.239669 1.32197 2.79874 0.147339 0.298241
largest_residual_sd
1 1.125433
2 1.095942
3 0.945416
4 1.918150
5 1.635898
6 1.438595
7 1.286223
8 1.149625
9 1.262230
10 1.155672
leave-group-out CV with replacements, sampling for calibration samples
Code
model_lgo_cal
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.2691921 1.18181 3.63103 0.0638537 0.211518
2 2 0.1908511 1.49100 4.25147 0.0874930 0.512139
3 3 0.1468853 1.46197 3.98373 0.1074832 0.345270
4 4 0.0815181 1.71955 5.07404 0.0695848 0.351242
5 5 0.1122315 1.79944 5.18814 0.1154495 0.289190
6 6 0.1295380 1.85615 5.18935 0.1163384 0.256393
7 7 0.1405696 2.02395 5.53286 0.1341006 0.501816
8 8 0.1520549 2.05865 5.64771 0.1324996 0.467620
9 9 0.1431971 2.33950 6.06980 0.1159063 0.884380
10 10 0.1445006 2.82388 7.14282 0.1322447 2.034923
largest_residual_sd
1 0.917021
2 1.192460
3 1.402095
4 1.606772
5 1.399721
6 0.906160
7 1.227752
8 0.875694
9 1.768225
10 3.802828
leave-group-out CV with replacements, sampling for calibration groups
Code
model_lgo_cal_grp
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.2695347 1.13502 3.79128 0.0400533 0.109637
2 2 0.2008507 1.24736 3.75893 0.0669110 0.274534
3 3 0.1737052 1.32121 3.96362 0.0911547 0.291060
4 4 0.0694125 1.51179 5.41882 0.0516865 0.210120
5 5 0.0915961 1.58572 5.58671 0.0755419 0.373070
6 6 0.1489161 1.69046 5.70209 0.0902207 0.602384
7 7 0.1783545 1.75324 5.55878 0.1168682 0.745663
8 8 0.1949084 1.78180 5.57297 0.1303323 0.834130
9 9 0.2034537 1.84036 5.69771 0.1429594 0.857722
10 10 0.2077281 1.81452 5.55464 0.1292386 0.831910
largest_residual_sd
1 0.894552
2 0.839312
3 1.427501
4 1.313337
5 1.923216
6 2.718395
7 3.201812
8 3.380638
9 3.441806
10 3.290478
leave-group-out CV without replacements, sampling for validation samples
Code
model_lgo_val
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.369174 0.985599 1.91622 0.1804041 0.352230
2 2 0.322137 1.044359 2.07013 0.2318338 0.380289
3 3 0.205027 1.185216 2.36882 0.1689786 0.483876
4 4 0.195170 1.315549 2.70556 0.1048462 0.530118
5 5 0.139494 1.390155 2.92110 0.0941148 0.497337
6 6 0.209015 1.290133 2.73622 0.1405719 0.444979
7 7 0.177839 1.311878 2.68219 0.1275455 0.415269
8 8 0.190319 1.316882 2.63516 0.1226376 0.395689
9 9 0.185303 1.351429 2.79098 0.1566146 0.416994
10 10 0.193744 1.345818 2.73684 0.1592902 0.441188
largest_residual_sd
1 1.14886
2 1.11140
3 1.66934
4 1.94392
5 1.81123
6 1.58668
7 1.49668
8 1.42182
9 1.41460
10 1.49194
leave-group-out CV without replacements, sampling for validation groups
Code
model_lgo_val_grp
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.291731 1.14901 2.40765 0.1601799 0.332618
2 2 0.240313 1.18416 2.42493 0.1883472 0.324622
3 3 0.182452 1.25005 2.62041 0.1150438 0.411217
4 4 0.173434 1.42926 3.24956 0.0917058 0.555597
5 5 0.143825 1.45820 3.08917 0.1223710 0.507362
6 6 0.210500 1.43136 3.17832 0.1709309 0.509128
7 7 0.199310 1.43145 3.11482 0.1773628 0.483016
8 8 0.200771 1.44548 3.11144 0.1746989 0.504139
9 9 0.224143 1.41365 3.05459 0.1695248 0.489714
10 10 0.185825 1.43872 3.15803 0.1523275 0.435768
largest_residual_sd
1 1.14254
2 1.12318
3 1.60837
4 2.04311
5 2.01657
6 1.83389
7 1.71366
8 1.75389
9 1.70575
10 1.55936
leave-group-out CV without replacements, sampling for calibration samples
Code
model_lgo_cal
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.2465648 1.20552 3.71624 0.0626492 0.260849
2 2 0.1785966 1.26989 3.82277 0.0728095 0.290989
3 3 0.1431264 1.40454 4.13654 0.1315368 0.264608
4 4 0.0513488 1.48962 5.08986 0.0417157 0.178492
5 5 0.0698315 1.55171 5.17776 0.0799069 0.229845
6 6 0.0540380 1.78077 5.70056 0.0765734 0.447365
7 7 0.0479602 1.96013 6.21132 0.0633177 0.552745
8 8 0.0533108 2.13838 6.80519 0.0563386 0.557245
9 9 0.0473261 2.36128 7.30154 0.0465435 0.647376
10 10 0.0518935 2.49136 7.65046 0.0340028 0.736890
largest_residual_sd
1 0.774085
2 0.666049
3 1.672492
4 1.612917
5 1.936195
6 2.305444
7 2.473667
8 2.442469
9 3.094434
10 3.425838
leave-group-out CV without replacements, sampling for calibration groups
Code
model_lgo_cal_grp
Output
$grid
ncomp rsq rmse largest_residual rsq_sd rmse_sd
1 1 0.2616733 1.13284 3.71143 0.0604276 0.095189
2 2 0.2239118 1.16293 3.56514 0.0573179 0.147137
3 3 0.1743634 1.33044 3.63627 0.1241146 0.259037
4 4 0.1157869 1.57212 4.85040 0.1100261 0.236189
5 5 0.0930190 1.74368 5.60802 0.1182555 0.251004
6 6 0.0884968 1.81314 5.69565 0.1452464 0.323210
7 7 0.0936500 1.87171 5.83794 0.1515958 0.392297
8 8 0.0965545 2.03026 6.20421 0.1580024 0.546347
9 9 0.0984266 2.14660 6.19579 0.1444790 0.723177
10 10 0.0917639 2.35744 6.63599 0.1224427 1.172826
largest_residual_sd
1 0.765975
2 0.844752
3 1.430349
4 1.529068
5 1.714686
6 1.957500
7 2.210863
8 2.768869
9 2.804162
10 3.516308
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