1.0. 1.5. â1.0. â0.5. 0.0. 0.5. 1.0. Significant features for level k3 versus other relative covariance(feature,t1)
Scores (OPLS−DA)
Significant features for level k1 versus other other
R12S117
1.0
10
R12S135 R12S156 R12S209 R12S158 R12S154 R12S161 R12S190 R12S121
k1 R12S211
R12S204 R12S182 R12S198 R12S110 R12S160 R12S145 R12S215 R12S222 R12S167 R12S221 R12S114 R12S224 R12S189 R12S219 R12S210 R12S227 R12S139 R12S138 R12S162
5 to1
R12S205
other
k1
−5
−0.5
2 M2 M2 M 27 39M. 2413.19 0 .03 .033 7113.0369T 7 T9 6 9T 41 T2973252T2025 8 8
−1.0
−0.5
0.0
R12S28 R12S107 R12S47 R12S84 R12S184R12S2R12S3 R12S87 R12S86 R12S85 R12S92 R12S108 R12S33 R12S94 R12S74 R12S29 R12S14 R12S56 R12S53 R12S12 R12S75 R12S46 R12S78 R12S76 R12S38 R12S7 R12S79 R12S10 R12S48 R12S40 R12S73 R12S100 R12S6 R12S24 R12S39 R12S96 R12S60 R12S83 R12S5 R12S109 R12S55 R12S81 R12S43 R12S17 R12S16 R12S34 R12S97 R12S36 R12S104 R12S72
−10
11
0.5
1.0
1.5
−15 R2X 0.433
0.10
0.15
pOrtho1 (11%)
0.20
0.25
0.30
Model overview
R2Y 0.603
0.00 0.05 0.10 0.15 0.20
−1.0
M2
R12S133 R12S217 R12S228 R12S183 R12S31 R12S125 R12S115 R12S32
R12S180
R12S332
relative covariance(feature,t1)
−10 Q2Y 0.459
−5
0
5
10
15
RMSEE 0.215
t1 (11%)
M207.9308T206 M238.8458T327 M222.9586T239
M211.039T418 M233.0821T333 M234.0851T333 M249.1135T417 M227.0337T297
−0.10
Q2Y p1
o1
pre 1
Loadings
M211.0395T228
R2Y
0.05
R12S212
R12S1
0
0.5 0.0
M2 M M2 49 M M220 234 .11 33 477.0 .08 .08 35 .1636 51 T4 21 4T42 T33 17 T3 T453 3 33 57
−1.5
0.00
correlation(feature,t1)
R12S218
M241.0881T263 M239.0705T263
−0.2
−0.1 p1 (11%)
M201.8017T217
0.0
0.1
ort 1
Scores (OPLS−DA) 10
Significant features for level k2 versus other
1.0
other
0.5
R12S332 R12S219 R12S46 R12S217 R12S115 R12S183 R12S184 R12S224R12S133 R12S96 R12S17 R12S5 R12S210 R12S97 R12S109 R12S1 R12S60 R12S189 R12S138 R12S81 R12S180 R12S212 R12S34 R12S125 R12S24 R12S215 R12S222 R12S205 R12S47 R12S48 R12S39 R12S75 R12S53 R12S38 R12S56 R12S28 R12S14 R12S167 R12S36 R12S114 R12S86 R12S10 R12S76 R12S104 R12S55 R12S83 R12S79 R12S7 R12S221 R12S33 R12S100 R12S85 R12S29 R12S87 R12S43 R12S40 R12S16 R12S74 R12S84 R12S218R12S211 R12S73 R12S108 R12S107 R12S78 R12S3 R12S160 R12S12 R12S2R12S72 R12S6 R12S204 R12S182 R12S110 R12S198 R12S121 R12S154 R12S190 R12S158 R12S145 R12S209 R12S161 R12S156 R12S135 R12S117
other
−5
−0.5
k2
0
to1
0.0
M2 39M M2 M .0271 41 20 M2 015.0 .08 1.8 01 T275 81 01 .80 635T T2 7T 36 63 21 17T4 7 7 76
−1.0
R12S162
−1.0
−0.5
0.0
R12S32
R12S139
M2 M2 M23M M 38 2007 5.280 .84 5..88 25 58 33964 2.28T 3 T3 4TT2 98T12 27 2445 173 5
−1.5
−10
R12S94
0.5
1.0
relative covariance(feature,t1)
1.5
−15 R2X 0.473
R12S92 R12S228 R12S31
R12S227
R2Y 0.853
−10 Q2Y 0.82
−5
0
5
t1 (32%)
10
15
RMSEE 0.182
pre 1
ort 1
Loadings 0.2
0.8
Model overview
M239.0713T322 M211.0388T319 M201.7354T319
0.0
M205.839T273
−0.1
M205.8394T245 M207.8364T245
R2Y
Q2Y
−0.2
0.2
0.4
pOrtho1 (32%)
0.6
0.1
M211.0755T367 M239.0705T263 M241.0881T263
0.0
correlation(feature,t1)
5
k2
p1
M233.0821T333 M234.0851T333 M249.1135T417
o1
−0.15
−0.10
−0.05
0.00
p1 (32%)
0.05
0.10
Scores (OPLS−DA)
Significant features for level k3 versus other
k3
R12S156 R12S161 R12S158 R12S209 R12S190 R12S135 R12S154 R12S121
5
R12S145
R12S198R12S117 R12S204 R12S110 R12S182 R12S221 R12S215 R12S222 R12S160 R12S167
other
k3
R12S114 R12S43 R12S12 R12S83 R12S78 R12S72 R12S138 R12S73 R12S210 R12S40 R12S16 R12S133 R12S224 R12S3 R12S5 R12S79 R12S104 R12S17 R12S48 R12S6 R12S189 R12S96 R12S55 R12S39 R12S36 R12S47 R12S100 R12S60 R12S218 R12S10 R12S38 R12S24 R12S219 R12S7 R12S53R12S2 R12S29 R12S34 R12S109 R12S81 R12S56 R12S75 R12S74 R12S183 R12S115 R12S76 R12S33 R12S108 R12S14 R12S97 R12S217 R12S46 R12S85 R12S125
0
to1
0.0
0.5
M2 M M22017. M2M2 027.903005.05 .97348T 83.83 038T20 87T98 T2376 25T2 131 1 64
M2 4 0 M 3.0 M2 1.8M 01201 241 659 39 .07 7T4.801 .088 T229 7 7 1 05 T2 6 T21 T263 7 63 M2
−1.0
R12S28
−5
−0.5
R12S184 R12S86 R12S107 R12S84 R12S87
R12S139 R12S211 R12S162
R12S205
R12S180
R12S227 R12S32 R12S212 R12S94 R12S228
R12S92
R12S31 R12S1 R12S332
−1.5
−1.0
−0.5
0.0
0.5
1.0
relative covariance(feature,t1)
1.5
−10 R2X 0.433
R2Y 0.751
−5
Q2Y 0.652
0
5
t1 (24%)
10 RMSEE 0.253
pre 1
Loadings
0.5
0.2
Model overview
M222.958T307 M205.839T273 M222.958T245
M205.8387T251
0.1
M212.0743T273
0.0
0.2
0.3
pOrtho1 (24%)
0.4
M207.9308T206
M201.8017T217
M241.0881T263
R2Y
Q2Y
0.1
−0.1
M239.0705T263
0.0
correlation(feature,t1)
1.0
other
p1
M233.0821T333 M236.1009T363 M235.0975T362
o1
−0.15
−0.05
0.00
0.05
p1 (24%)
0.10
0.15
ort 1
Scores (OPLS−DA)
Significant features for level k4 versus other
R12S1
k4
5
R12S46 R12S28 R12S212 R12S86 R12S97 R12S87 R12S180 R12S84 R12S14 R12S34 R12S107 R12S184 R12S109 R12S81 R12S76 R12S85 R12S55 R12S17 R12S75 R12S36 R12S33 R12S56 R12S108 R12S60 R12S74 R12S7 R12S53 R12S100 R12S125 R12S38 R12S24 R12S6 R12S211 R12S96 R12S205 R12S10 R12S39 R12S29 R12S5 R12S2 R12S47 R12S48 R12S16 R12S104 R12S79 R12S83 R12S40 R12S72 R12S73 R12S3 R12S217 R12S43 R12S78 R12S115 R12S12 R12S145 R12S117 R12S183 R12S218 R12S219 R12S190 R12S189 R12S133 R12S215 R12S138 R12S224 R12S167 R12S114 R12S204 R12S210 R12S221 R12S160 R12S182 R12S135 R12S222 R12S158 R12S209 R12S156 R12S161 R12S154 R12S198 R12S121 R12S110
R12S94R12S32 R12S228 R12S227
R12S162 R12S139
M2
49
.11
35
T4
−1.0
17
−10
−1.0
−5
−0.5
0
other
k4
R12S332
R12S92 R12S31
to1
0.0
0.5
M2 39 .0 M2 713 T 1 22 MM2 1.03 3M 2 207 1.0.7 88T3 23.0 335 97 74TT 19 2T 2391 39 79 2
−1.5
M2 M23 MM 23236 33 5.0 4.0.10 .08 97 85 09 21 5T 1T T3 T3 36 33 63 33 2 3
−0.5
0.0
0.5
1.0
relative covariance(feature,t1)
1.5
−15 R2X 0.418
R2Y 0.944
−10
−5
Q2Y 0.93
0
5
t1 (16%)
10
15
RMSEE 0.068
pre 1
Loadings 0.2
Model overview
M211.0755T367
0.8
M239.0705T263 M211.0395T228 M227.0337T297
0.0
M233.0821T333 M249.1135T417 M234.0851T333
−0.1
0.4
pOrtho1 (16%)
0.6
0.1
M239.0713T322 M211.0388T319
R2Y
Q2Y
−0.2
0.2 0.0
correlation(feature,t1)
1.0
10
other
p1
o1
M205.8398T264
−0.2
−0.1
0.0 p1 (16%)
M207.8364T245 M205.8394T245
0.1
ort 1
Scores (OPLS−DA)
Significant features for level k1 versus k2 6
k2
1.0
R12S117
2
R12S121 R12S154 R12S204
R12S107 R12S84 R12S87 R12S28 R12S86 R12S14
0
to1
0.5 0.0
R12S158 R12S145 R12S190
k2
k1
R12S209 R12S135 R12S156 R12S161
R12S211
M2 02 M2 M2 M 0 0 50.58. M2 6.84 5.83 389389TT 07 03 87 2267 .93 T2 T2 43 08 73 51 T2 06
R12S212
R12S218 R12S167 R12S182 R12S198
R12S180
R12S110 R12S160 R12S221 R12S215 R12S114 R12S222 R12S189 R12S138 R12S210 R12S224 R12S219
R12S205
−0.5
−2
R12S1
−4
R12S217
M2
72
T3
−1.0
92
−0.5
0.0
R12S133
R12S183
−6
−1.0
23
.09
39
.07MM21 0522 9.1 11 T21. 38 .07 6139 9T 55 07 25 T3 T6 0 67 77
M2
M2
−1.5
0.5
1.0
relative covariance(feature,t1)
1.5
R12S332
−15 R2X 0.44
R2Y 0.901
−10
R12S115
−5
0
Q2Y 0.823
Model overview
5
10
15
RMSEE 0.147
t1 (32%)
pre 1
Loadings
0.1
M207.9308T206 M205.8398T264
M221.1907T677
0.0
M206.8403T273
0.2
0.4
pOrtho1 (32%)
0.6
0.2
M224.9538T465 M222.9586T818 M222.9585T465
Q2Y
−0.1
M211.0755T367 M223.0972T392
R2Y
0.0
correlation(feature,t1)
4
k1
p1
M233.0821T333 M249.1136T427 M207.1386T512
o1
−0.15 −0.10 −0.05
0.00
0.05
p1 (32%)
0.10
0.15
ort 1
Scores (OPLS−DA) k3
M2
.80
17
.8 0M 1.28 017 01 T .38T0 217 .06 3164 61 9T5 T2 35 67
R12S84 R12S86
R12S108 R12S74 R12S85 R12S29 R12S33 R12S14 R12S6 R12S79 R12S7 R12S75 R12S76 R12S78 R12S10 R12S60 R12S56 R12S83 R12S73 R12S53 R12S109 R12S100 R12S38 R12S16 R12S81 R12S39 R12S40 R12S48 R12S72 R12S205 R12S12 R12S43 R12S104 R12S36 R12S96 R12S97 R12S125R12S2 R12S55 R12S184R12S46R12S34 R12S17 R12S24 R12S5
T4
07
0.0
R12S28 R12S87 R12S107
5
01
01
76
k1
k3
R12S212
R12S1
R12S180
0
M2 M2
to1
0.5
10
k1
M2
27
−1.0
11
.03
9T
−1.5
−1.0
41
8
M2 M2 39 11 .07 .03 13 95 37 T3 T2 T2 22 28 97 M2 43 .19 69 T6 05
.03
−0.5
0.0
R12S332
−15
M2 M2
−10
−0.5
−5
R12S3 R12S47
0.5
1.0
relative covariance(feature,t1)
R12S211
1.5
−10 R2X 0.279
R2Y 0.727
−5
Q2Y 0.521
0
5
t1 (12%)
Model overview
10 RMSEE 0.222
pre 1
Loadings M201.8017T476
Q2Y
R2Y p1
M219.1389T250
0.0
M201.8013T369 M243.1969T605
−0.1
M211.039T418 M211.0395T228
−0.2
0.1
0.2
0.3
pOrtho1 (12%)
0.1
0.4
M201.8017T217
0.0
correlation(feature,t1)
1.0
15
Significant features for level k1 versus k3
M222.9579T348 M222.9586T206 M222.9586T818
o1
−0.2
−0.1
0.0
p1 (12%)
0.1
ort 1
Scores (OPLS−DA)
Significant features for level k1 versus k4
R12S211
k1 R12S139 R12S227
5
0.5
M2 M 49 M2 M23 M2 234 .11 35 3.0 36 .08 35 .09 82 .10 51 T4 75 1T 09 T3 17 T3 33 T3 33 62 3 63
R12S162
k4
k1
R12S180
0
to1
0.0
R12S205 R12S212
R12S1
R12S107 R12S84 R12S86 R12S14 R12S28 R12S87
R12S228
M2
23
.09
72
−1.0
T3
92
−0.5
M2 MM 2 22 M2 7.033191.0.07 39 37 30955 .07 T2 TT2 13 97 26238 T3 22
0.0
R12S332
R12S94 R12S92
−10
−1.0
−5
−0.5
R12S32 R12S31
−1.5
0.5
1.0
relative covariance(feature,t1)
1.5
−15 R2X 0.49
−10
R2Y 0.977
Q2Y 0.942
Model overview
−5
0
5
10
15
RMSEE 0.08
t1 (28%)
pre 1
Loadings
0.10 0.05 0.00
0.4
pOrtho1 (28%)
0.6
0.15
0.8
M235.8222T811 M238.8458T327 M207.9308T206
M239.0713T322 M223.0972T392 M211.0395T228
Q2Y
R2Y p1
M234.0851T333 M249.1135T417 M233.0821T333
−0.05
0.2 0.0
correlation(feature,t1)
1.0
10
k4
o1
M223.1701T415
−0.15
M249.1136T427 M207.0654T373
−0.05
0.05
p1 (28%)
0.10
0.15
ort 1
Scores (OPLS−DA)
Significant features for level k2 versus k3
R12S115
k3
5
1.0
R12S183
k2 R12S219 R12S217 R12S133 R12S224 R12S189 R12S210 R12S138
M2 .80M M3291.0 1.7005 1720 T21. .08 26 1870 75T 81 17 5T336 T2 T4 63 76 7 01
0.5
41
k3
k2
R12S97 R12S184 R12S46 R12S24 R12S125
R12S221 R12S160 R12S182R12S218 R12S110 R12S198
0
to1
0.0
R12S167 R12S222 R12S114 R12S215
R12S154
R12S96 R12S34 R12S5 R12S17 R12S81 R12S109 R12S76 R12S56 R12S60 R12S104 R12S36 R12S48 R12S100 R12S75 R12S53 R12S39 R12S55 R12S33 R12S38 R12S40 R12S43 R12S10 R12S7 R12S85 R12S12 R12S83 R12S2 R12S79 R12S16 R12S72 R12S29 R12S73 R12S78 R12S108 R12S74 R12S6
R12S47 R12S3
R12S204
−0.5
R12S121
R12S158 R12S190 R12S156 R12S209 R12S161 R12S135
−5
−1.0
M2
M2 M 05 20 MM 20206.8 .83 5.8 .83 7. 4 9T 38 94 27 7T 930803T T2 3 25 T2 273 45 1 06
R12S145
05
−1.5
−1.0
−0.5
0.0
R12S117
0.5
1.0
relative covariance(feature,t1)
1.5
−15 R2X 0.44
R2Y 0.948
−10 Q2Y 0.922
−5
0
5
10
15
RMSEE 0.114
t1 (35%)
pre 1
Loadings
0.8
Model overview
M201.7354T319
0.1
M235.0975T362
M249.1136T427
0.0
M239.0705T263
M207.9308T206 M205.839T273 M205.8394T245
−0.1
M201.8017T217
p1
M222.9585T465 M222.9586T818 M222.9586T827
−0.3
R2Y
Q2Y
−0.2
0.2
0.4
pOrtho1 (35%)
0.6
M211.0755T367
0.0
correlation(feature,t1)
M2
M2
o1
−0.15
−0.10
−0.05
0.00
p1 (35%)
0.05
0.10
ort 1
Scores (OPLS−DA)
Significant features for level k2 versus k4 k4
R12S183
5
M2 M2 M2 MM 49 2323 35 33 .11 6.41.0 .09 .08 35 0085 75 21 T4 9T1T T T 17 36 33 3633 2 3 33
R12S133
0.5
R12S219 R12S189 R12S138 R12S224 R12S210
R12S94 R12S92
k4
k2
R12S167 R12S114 R12S215 R12S222 R12S221 R12S218
R12S31
0
to1
0.0
R12S32
R12S228
R12S160
−0.5
R12S145 R12S204 R12S182 R12S110 R12S198 M2
87
T2
−1.0
M2 07 M2 5.8396 M025. 4T 2 05839 45 .83T2 8773 T2 7
51
R12S139 R12S227
R12S161 R12S156 R12S209 R12S117 R12S135
−5
.83
R12S162
R12S190 R12S154 R12S121 R12S158
05
6
−1.5
−1.0
−0.5
0.0
0.5
1.0
relative covariance(feature,t1)
1.5
−15 R2X 0.486
R2Y 0.959
−10
−5
Q2Y 0.938
0
5
10
15
RMSEE 0.086
t1 (33%)
pre 1
Loadings
0.8
0.10
Model overview M201.7354T319 M223.0972T392
M211.0755T367
0.00
M205.8387T276
−0.10
0.4
pOrtho1 (33%)
0.6
M236.1009T363 M249.1135T417 M235.0975T362
M205.8394T245 M205.839T273
R2Y
Q2Y
−0.20
0.2 0.0
correlation(feature,t1)
1.0
R12S115 R12S217
k2
p1
o1
M222.9586T206 M222.9586T239 M238.8458T327
−0.15
−0.05
0.00
0.05
p1 (33%)
0.10
0.15
ort 1
Scores (OPLS−DA)
Significant features for level k3 versus k4
R12S227
10
k3
5
0.5
M2 M M2 MM 2323 35 23 49 6.41. .093. .11 0085 75082 35 9T1T T31T T4 363 62 33 17 33 3
R12S162
R12S47
k4
M2
M2 M2 3M 92 11 .01710.03 .09 .07 5T 9 72 T3 M23 55T 2653T22 92 8 9.0 367 71 3T 32 2
−1.0
−0.5
0.0
R12S31 R12S94 R12S92
−15
−1.0
23
−1.5
R12S228 R12S32
−10
−0.5
−5
k3
R12S2 R12S33 R12S56 R12S74 R12S85 R12S29 R12S78 R12S48 R12S108 R12S79 R12S53 R12S60 R12S83 R12S100 R12S38 R12S40 R12S12 R12S39 R12S7 R12S73 R12S96 R12S6 R12S5 R12S10 R12S75 R12S17 R12S76 R12S36 R12S43 R12S109 R12S184 R12S81 R12S55 R12S24 R12S16 R12S46 R12S97 R12S34 R12S104 R12S72
0
to1
0.0
R12S125 R12S3
0.5
1.0
relative covariance(feature,t1)
1.5
−15 R2X 0.475
R2Y 0.981
−10 Q2Y 0.966
−5
0
5
t1 (30%)
10
15
RMSEE 0.052
pre 1
Loadings M210.9378T464 M210.9385T503 M222.9587T335
0.10 0.05 0.00
0.4
pOrtho1 (30%)
0.6
0.15
0.8
0.20
Model overview
M211.0755T367 M239.0713T322
M239.0705T263
M235.0975T362
0.2
M249.1135T417
p1
M247.1344T570 M249.1136T427 M207.0654T373
−0.10
Q2Y
M236.1009T363
R2Y
0.0
correlation(feature,t1)
1.0
15
R12S139
k4
o1
−0.15
−0.05 0.00
0.05
p1 (30%)
0.10
0.15
ort 1
