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