Paper Help Topic about R and Chemistry

20200306015945rmarkdown is the article I have and I wish you could make adjustment to it based on your understanding of the topicYou can develope your own statistical model in R, and R markdown file should providedThe main point is to develop the model associated with different concentration of three ions in one solution and its absorbanceData was collected from the articleUseful text:Generalized Additive Models: An Introduction with R, Second Edition.Simon N. Wood. Core Statistics. Simon N. Wood.
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Metal Ion Data set for multivariate calibration as described in
P.D. Wentzell, D.T. Andrews, and B.R. Kowalski, Anal. Chem.,
69, 2299 (1997). This file contains the entire data set for an
incomplete 3×3 factorial design (one design point missing) over
the full wavelength range. Five replicates were carried out
at each design point. There are two spectra that have been
identified as outliers, spectra 12 and 28. The variables are:
AbsData – absorbance data for 130 mixtures at 176 wavelength
channels
CoConc – concentration data for cobalt(II) in 130 mixtures
CrConc – concentration data for chromium(III) in 130 mixtures
NiConc – concentration data for nickel(II) in 130 mixtures
wavelength – wavelengths (nm) corresponding to each channel
Note that this data set was obtained in such a way as to
generate an excessive amount of noise at the edges of the
spectra so that the effects of heteroscedastic noise could be
examined.
[Co2+](M)
[Cr3+](M)
[Ni2+](M)
0.0068796 0.003057753 0.01571527
0.0068796 0.003057753 0.01571527
0.0068796 0.003057753 0.01571527
0.0068796 0.003057753 0.01571527
0.0068796 0.003057753 0.01571527
0.02063881 0.003057753 0.01571527
0.02063881 0.003057753 0.01571527
0.02063881 0.003057753 0.01571527
0.02063881 0.003057753 0.01571527
0.02063881 0.003057753 0.01571527
0.03439802 0.003057753 0.01571527
0.03439802 0.003057753 0.01571527
0.03439802 0.003057753 0.01571527
0.03439802 0.003057753 0.01571527
0.03439802 0.003057753 0.01571527
0.0068796 0.003057753
0.0471458
0.0068796 0.003057753
0.0471458
0.0068796 0.003057753
0.0471458
0.0068796 0.003057753
0.0471458
0.0068796 0.003057753
0.0471458
0.02063881 0.003057753
0.0471458
0.02063881 0.003057753
0.0471458
0.02063881 0.003057753
0.0471458
0.02063881 0.003057753
0.0471458
0.02063881 0.003057753
0.0471458
0.03439802 0.003057753
0.0471458
0.03439802 0.003057753
0.0471458
0.03439802 0.003057753
0.0471458
0.03439802 0.003057753
0.0471458
0.03439802 0.003057753
0.0471458
0.0068796 0.003057753 0.07857634
0.0068796 0.003057753 0.07857634
0.0068796 0.003057753 0.07857634
0.0068796 0.003057753 0.07857634
0.0068796 0.003057753 0.07857634
0.02063881 0.003057753 0.07857634
0.02063881 0.003057753 0.07857634
0.02063881 0.003057753 0.07857634
0.02063881 0.003057753 0.07857634
0.02063881 0.003057753 0.07857634
0.03439802 0.003057753 0.07857634
0.03439802 0.003057753 0.07857634
0.03439802 0.003057753 0.07857634
0.03439802 0.003057753 0.07857634
0.03439802 0.003057753 0.07857634
0.0068796
0.00917326 0.01571527
0.0068796
0.0068796
0.0068796
0.0068796
0.02063881
0.02063881
0.02063881
0.02063881
0.02063881
0.03439802
0.03439802
0.03439802
0.03439802
0.03439802
0.0068796
0.0068796
0.0068796
0.0068796
0.0068796
0.02063881
0.02063881
0.02063881
0.02063881
0.02063881
0.03439802
0.03439802
0.03439802
0.03439802
0.03439802
0.0068796
0.0068796
0.0068796
0.0068796
0.0068796
0.02063881
0.02063881
0.02063881
0.02063881
0.02063881
0.03439802
0.03439802
0.03439802
0.03439802
0.03439802
0.0068796
0.0068796
0.0068796
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.00917326
0.015288767
0.015288767
0.015288767
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.01571527
0.01571527
0.01571527
0.0068796
0.0068796
0.02063881
0.02063881
0.02063881
0.02063881
0.02063881
0.03439802
0.03439802
0.03439802
0.03439802
0.03439802
0.0068796
0.0068796
0.0068796
0.0068796
0.0068796
0.02063881
0.02063881
0.02063881
0.02063881
0.02063881
0.03439802
0.03439802
0.03439802
0.03439802
0.03439802
0.0068796
0.0068796
0.0068796
0.0068796
0.0068796
0.03439802
0.03439802
0.03439802
0.03439802
0.03439802
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.015288767
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.01571527
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.0471458
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
0.07857634
Absorbance
Wavelength(nm)
300
302
0.130158 0.308899
0.317703
-0.0139
0.010635 0.030945
0.075134 -0.15559
0.241013 0.326935
0.203171 -0.07297
-0.18042 0.124954
0.014618 0.256928
0.14949 0.165253
0.20961 0.064636
0.034607 0.20018
0.023651 0.318115
0.457489 0.067368
0.13855 -0.01877
0.163849 -0.25812
0.052307 0.234283
0.165176 0.240677
0.007034 0.092407
0.052231 0.236435
-0.09 0.067291
-0.21829 0.473328
0.272156 0.267258
-0.08389 0.046463
-0.05646 0.168396
0.241425 -0.22559
0.128342 0.252914
-0.01315 0.373322
0.217423 0.065628
0.107834 0.236389
-0.17345 0.075317
0.173309 0.156754
-0.12569 0.141434
0.15184 -0.06798
0.118576 0.025482
0.05722 0.122879
0.106476 0.341583
-0.0657 0.550552
0.001678 -0.03265
0.066055 0.117294
0.082123 0.152634
-0.02782 0.096924
0.125076 0.091827
0.082336 0.126907
-0.05917 0.216751
0.096344 0.327789
304
0.103867
0.316162
0.062988
0.177795
-0.05174
0.167343
-0.07043
-0.1586
0.305817
-0.0417
0.176086
0.117462
-0.00584
-0.06839
0.379868
0.273071
0.029419
-0.2354
0.234757
-0.04721
-0.07385
0.000748
-0.00049
0.283386
0.197708
0.251816
-0.23692
-0.00839
0.122299
-0.07881
0.006653
-0.33025
0.082047
-0.09789
0.540039
0.152679
-0.19691
0.201721
0.049713
0.026108
0.112503
0.146317
0.256897
-0.23715
0.190262
306
0.118942
0.258423
0.256409
0.062973
0.162659
-0.05231
0.117767
0.149597
0.060226
0.041168
0.007721
0.400971
0.170563
-0.08559
-0.41068
-0.13852
0.327805
-0.07381
-0.10486
0
-0.03737
0.064987
-0.04639
-0.00618
0.258209
0.387833
0.198166
0.262634
0.029541
0.015427
0.082993
0.349991
0.446671
0.21228
0.028931
0.237259
0.133133
0.030746
0.01001
-0.02385
0.32692
0.025375
0.141129
-0.0406
0.357483
308
0.057755
-0.01178
0.142258
0.015518
0.123138
0.035309
-0.17583
0.143814
0.130707
-0.05461
0.396729
-0.28667
0.381516
-0.06677
0.36113
0.312973
0.029755
0.041656
-0.04155
-0.08618
0.180344
0.24382
0.251846
0.165085
0.100937
0.439819
-0.03709
-0.0762
0.590881
0.197403
0.168884
0.119995
-0.24266
-0.36003
0.420349
-0.0584
-0.00922
-0.25162
0.224075
-0.10931
0.04805
0.02652
0.373535
0.225906
0.071106
310
-0.04781
0.294006
0.429672
0.046707
0.22731
-0.06624
0.184982
0.602493
0.128388
0.011154
0.059601
0.031937
0.021179
0.308899
0.227127
-0.04805
-0.19675
-0.27074
-0.25049
-0.07367
-0.14967
0.296005
0.326035
0.445831
-0.2388
0.009369
0.290268
0.116821
-0.32603
0.429993
-0.07634
0.162552
0.370621
0.129257
0.264572
-0.11655
0.194305
-0.1692
0.332901
0.092697
-0.05809
-0.01663
0.153885
0.444977
0.332123
312
0.158752
-0.09088
0.028778
0.30545
0.109894
-0.0078
0.100449
-0.09483
0.406006
-0.04791
0.078156
-0.03181
0.138855
0.099167
-0.04646
-0.03828
0.214218
-0.06477
-0.1472
0.144104
0.079376
0.269959
0.09256
0.181931
0.35173
-0.18391
0.085922
0.24263
0.511871
0.155563
0.19838
-0.09612
-0.07794
-0.05775
-0.075
-0.14275
0.261673
0.023682
0.039169
0.462753
0.559128
0.166504
0.544556
0.006851
0.051224
314
-0.00056
-0.07928
0.24469
0.095108
-0.07785
0.293304
-0.17084
0.300324
0.172516
0.007813
0.044617
0.438721
-0.09842
-0.02136
0.012009
0.03952
-0.04671
0.574478
-0.0399
-0.1064
0.435181
0.211273
0.039902
0.381058
-0.12167
0.348038
0.207901
0.388702
0.027817
0.183029
0.215637
0.143158
0.132141
0.166077
0.339417
0.19928
0.108734
0.023193
0.007813
0.016357
0.189621
0.052628
0.101624
0.157166
0.51239
0.441361
-0.29703
0.06517
-0.07724
-0.0153
0.023651
0.123367
0.090729
0.100433
-0.08125
0.088501
-0.06648
0.023224
0.018768
0.097504
0.0327
0.136231
0.03595
-0.00552
0.205154
0.139114
0.077759
-0.02438
0.243118
0.203003
0.164627
0.450775
0.168396
0.446671
0.239273
0.150269
0.090424
-0.0959
0.000488
-0.03267
-0.05511
0.039017
0.103928
0.194153
-0.10777
0.06665
-0.0625
0.210281
0.361038
-0.05092
-0.15085
0.133362
-0.03963
0.488739
-0.28014
0.192261
0.074341
0.393768
0.215668
0.238419
0.185318
0.492325
0.026291
-0.03897
0.045685
0.246429
0.071274
0.140457
-0.00914
0.035294
0.070541
0.175583
0.154144
0.198792
0.052551
0.034607
0.271927
0.033951
0.308502
0.19455
0.07373
0.227371
0.237595
-0.05122
0.045136
0.422867
0.102188
0.219864
0.124786
0.145691
0.22316
-0.03188
0.258133
0.119247
0.073181
0.301849
-0.03958
0.675812
-0.09406
0.072449
-0.05
0.39978
-0.05875
0.051056
-0.05879
0.040924
0.172333
0.178848
0.012299
0.270538
0.126724
-0.15065
0.00618
-0.20805
-0.09903
0.618301
-0.14542
0.178604
0.176361
0.176895
0.059906
0.11232
0.228729
-0.09703
0.103226
0.206696
0.264664
0.131348
0.35936
0.076386
0.235397
0.215668
0.128906
0.443512
0.182694
0.1539
0.058807
0.101227
0
-0.0799
0.103302
0.421692
0.188248
0.359284
-0.11549
-0.02798
0.164322
0.029892
-0.18098
0.073669
-0.13687
-0.02835
0.294373
0.107407
0.13092
0.290695
0.264816
-0.03476
0.311905
0.219086
0.162872
0.166779
-0.05504
0.408661
0.349014
0.000702
-0.12479
-0.03853
0.153381
0.19928
-0.15993
0.214844
0.192307
0.518616
-0.07315
0.195221
0.323273
-0.22824
0.050232
0.189194
-0.25926
0.257156
0.163467
0.171219
0.100876
0.112015
0.140701
0.372009
0.067352
0.399674
0.061661
0.024002
0.178391
0.150009
0.105927
-0.00824
0.116547
0.071259
0.03476
0.104614
-0.0674
-0.10393
-0.10478
0.10849
0.243591
0.053604
0.362045
-0.16838
-0.00612
0.071548
-0.01477
0.097275
0.172867
0.022064
0.043243
-0.22418
-0.1665
0.134857
0.256622
0.248947
0.295761
0.172775
0.218796
0.173615
0.040665
0.266632
0.108139
0.134537
0.060608
0.205521
0.371811
-0.06177
-0.06711
0.19751
0.073853
0.22377
-0.26492
0.114395
0.076172
0.163925
0.165176
0.277466
0.306641
-0.12938
0.053528
0.055862
0.119324
0.277618
0.129227
0.424408
0.144623
0.207489
-0.11145
-0.04214
0.118866
-0.09708
0.195541
0.240845
-0.30696
0.135254
0.042175
0.239761
0.075928
0.398453
-0.1035
-0.08618
0.26004
0.183456
0.144363
-0.08125
0.132278
-0.30005
0.197403
0.154221
-0.0276
-0.10045
0.082336
0.19368
-0.00958
0.289459
0.057755
0.351547
0.348618
0.361954
-0.06087
0.231247
-0.10849
0.114456
-0.0815
0.133026
0.098862
0.06546
0.258667
-0.06628
0.00061
0.493057
-0.25583
0.058899
0.10907
-0.1496
0.108414
0.101746
0.057587
-0.33791
0.577423
0.25148
-0.06546
-0.08136
-0.13351
0.035385
0.247482
0.195175
0.380631
0.415237
0.093765
0.193771
0.111603
0.393326
0.455078
-0.14157
-0.0549
-0.1418
0.061417
-0.14003
0.113327
0.293106
-0.12941
0.179749
-0.15912
-0.04243
0.422989
-0.03537
-0.0076
-0.09917
-0.04333
-0.09775
-0.05809
0.187836
-0.02403
-0.02893
-0.02858
0.160889
0.334702
0.095245
0.084045
-0.15108
0.439941
0.612534
-0.04715
0.007523
0.3526
-0.00694
-0.04881
0.208237
0.313324
0.266693
0.185165
0.016647
0.099487
-0.30647
0.172867
0.439941
0.034592
-0.08031
0.08223
-0.02553
0.370529
0.150391
0.221039
0.57402
0.462448
0.300537
0.077301
0.390793
0.062317
0.332214
0.130722
0.034195
0.022629
0.131714
0.154297
0.267838
0.185394
0.157578
0.167069
0.138947
0.433502
0.24968
0.031525
0.018555
0.338699
0.437988
0.331116
-0.01732
0.395676
0.245087
0
0.373154
-0.04529
-0.03439
-0.14226
0.326508
-0.14104
0.207489
-0.04851
0.153244
0.197067
0.07605
0.153244
0.098328
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