Scores (OPLS−DA)

Features for level k1 versus other 10

1.0

other

R12S117 R12S135 R12S156 R12S209 R12S158 R12S154 R12S161 R12S190 R12S121

k1

R12S145 R12S222 R12S215 R12S221 R12S167 R12S114 R12S189 R12S210 R12S224 R12S227 R12S219 R12S139

5

0.5

R12S110 R12S204 R12S182 R12S198 R12S160

R12S218

R12S212

R12S138

R12S1

0

R12S125

R12S228 R12S31

R12S183

R12S32 R12S28 R12S107 R12S47 R12S84 R12S184 R12S92 R12S87 R12S85 R12S2R12S3 R12S86 R12S33 R12S108 R12S94 R12S74 R12S14 R12S56 R12S29 R12S53 R12S75 R12S12 R12S38 R12S46 R12S78 R12S7 R12S10 R12S73 R12S48 R12S24 R12S40 R12S79 R12S76 R12S39 R12S100 R12S6 R12S96 R12S60 R12S5 R12S55 R12S109 R12S83 R12S34 R12S97 R12S36 R12S17 R12S43 R12S81 R12S16 R12S104 R12S72

R12S332

R12S115

−10

−1.0

−1.0

−0.5

0.0

0.5

1.0

relative covariance(feature,t1)

−15 R2X 0.409

R2Y 0.604

−10

−5

0

Q2Y 0.452

5

10 RMSEE 0.215

t1 (11%)

0.15 0.10 0.05

M203.7987T252

0.00

pOrtho1 (11%)

0.25 0.20 0.15 0.10

M211.039T418 M234.0851T333 M249.1135T417 M227.0337T297

−0.10

Q2Y

R2Y

pre 1

M207.9308T206 M238.8458T327 M222.9586T239

M211.0395T228

p1

15

Loadings

0.30

Model overview

0.05

R12S217

R12S180

−5

to1

k1

−0.5

0.0

other

R12S162

R12S133

R12S205

0.00

correlation(feature,t1)

R12S211

o1

M201.8017T217

M241.0881T263 M239.0705T263

−0.2

−0.1

0.0 p1 (11%)

0.1

ort 1

Scores (OPLS−DA)

1.0

10

Features for level k2 versus other other

5

R12S219 R12S184 R12S224 R12S183 R12S217 R12S46 R12S81 R12S133 R12S115 R12S97 R12S96 R12S210 R12S5 R12S17 R12S109 R12S60 R12S180 R12S1 R12S189 R12S138 R12S125 R12S34 R12S39 R12S48 R12S222 R12S212 R12S205 R12S53 R12S215 R12S36 R12S75 R12S14 R12S56 R12S47 R12S24 R12S38 R12S86 R12S167 R12S55 R12S10 R12S33 R12S85 R12S7 R12S114 R12S104 R12S221 R12S87 R12S28 R12S76 R12S84 R12S100 R12S73 R12S79 R12S74 R12S83 R12S29 R12S40 R12S108 R12S43 R12S16 R12S107 R12S3 R12S218R12S211 R12S12 R12S160 R12S78 R12S6 R12S2 R12S72 R12S182 R12S204 R12S110

0

other

k2

to1

0.5 0.0

R12S332

R12S121 R12S198

R12S145

−5

−0.5

R12S190 R12S154 R12S158 R12S161 R12S156 R12S209 R12S135 R12S117

R12S162 R12S32 R12S94

−10

−1.0

R12S139

−1.0

−0.5

0.0

0.5

1.0

relative covariance(feature,t1)

−15 R2X 0.446

R12S92 R12S228 R12S31

R12S227

R2Y 0.858

−10 Q2Y 0.827

−5

0

5

t1 (30%)

10

15

RMSEE 0.179

pre 1

ort 1

Loadings 0.2

0.8

Model overview

M239.0713T322 M211.0388T319 M201.7354T319

0.0

M201.8017T217

M205.839T273

−0.1

M205.8394T245 M207.8364T245

R2Y

Q2Y

−0.2

0.2

0.4

pOrtho1 (30%)

0.6

0.1

M211.0755T367 M239.0705T263

0.0

correlation(feature,t1)

k2

p1

M233.0821T333 M234.0851T333 M249.1135T417

o1

−0.15

−0.10

−0.05

0.00

p1 (30%)

0.05

0.10

Scores (OPLS−DA)

1.0

10

Features for level k3 versus other other k3

R12S156 R12S135 R12S161 R12S158 R12S209 R12S190 R12S154 R12S121 R12S117 R12S198 R12S204

5 0

R12S110 R12S182 R12S215 R12S221 R12S160 R12S222 R12S167 R12S114 R12S138 R12S224 R12S210 R12S133 R12S189 R12S219R12S218 R12S115 R12S183 R12S139 R12S211 R12S162

R12S217 R12S125 R12S205

R12S107 R12S86 R12S84R12S184 R12S87 R12S28

−5

to1

0.5 −0.5

0.0

other

k3

R12S43 R12S72 R12S12 R12S83 R12S78 R12S40 R12S16 R12S73 R12S79 R12S3 R12S17 R12S5 R12S104 R12S6 R12S96 R12S48 R12S100 R12S47 R12S60 R12S55 R12S39 R12S36 R12S24 R12S10 R12S38 R12S29 R12S2 R12S7 R12S53 R12S34 R12S109 R12S81 R12S76 R12S74 R12S56 R12S75 R12S46 R12S108 R12S33 R12S97 R12S14 R12S85

R12S227 R12S32 R12S180 R12S212 R12S94 R12S92

R12S228 R12S31

−1.0

−10

R12S1

−1.0

−0.5

0.0

0.5

R12S332

1.0

relative covariance(feature,t1)

−10 R2X 0.405

R2Y 0.759

−5

Q2Y 0.659

0

5

10 RMSEE 0.249

t1 (22%)

pre 1

Loadings

0.5

0.2

Model overview

M222.958T307 M205.839T273 M222.958T245

0.1

M212.0743T273 M212.1367T256

M201.8017T217

0.0

0.2

0.3

pOrtho1 (22%)

0.4

M207.9308T206

M241.0881T263 M239.0705T263

R2Y

Q2Y

−0.1

0.1 0.0

correlation(feature,t1)

R12S145

p1

M221.0819T313 M236.1009T363 M235.0975T362

o1

−0.15

−0.05

0.00

0.05

p1 (22%)

0.10

0.15

ort 1

Scores (OPLS−DA)

Features for level k4 versus other

10

1.0

k4

R12S97 R12S28 R12S86 R12S87 R12S46 R12S212 R12S180 R12S84 R12S34 R12S14 R12S184 R12S107 R12S109 R12S81 R12S55 R12S76 R12S85 R12S75 R12S17 R12S36 R12S56 R12S60 R12S33 R12S7 R12S108 R12S100 R12S74 R12S53 R12S6 R12S39 R12S38 R12S125 R12S96 R12S10 R12S24 R12S5 R12S104 R12S205 R12S48 R12S47 R12S29 R12S16 R12S211 R12S2 R12S72 R12S40 R12S83 R12S79 R12S73 R12S3 R12S43 R12S217 R12S78 R12S115 R12S12

0

R12S92 R12S31 R12S228 R12S94 R12S32 R12S227 R12S162 R12S139

R12S145 R12S183 R12S117 R12S218 R12S219 R12S189 R12S133 R12S190 R12S215 R12S138 R12S224 R12S210 R12S221 R12S167 R12S114 R12S204 R12S160 R12S182 R12S222 R12S135 R12S161 R12S158 R12S198 R12S156 R12S154 R12S209 R12S110 R12S121

−5

to1

5

0.5 −1.0

−10

−0.5

0.0

other

k4

−1.0

−0.5

0.0

0.5

1.0

relative covariance(feature,t1)

−15 R2X 0.403

R2Y 0.943

−10

−5

Q2Y 0.93

Model overview

0

5

t1 (15%)

10

15

RMSEE 0.068

pre 1

Loadings M211.0755T367

0.8

M239.0705T263 M211.0395T228 M227.0337T297

M233.0821T333 M249.1135T417 M234.0851T333

−0.2

Q2Y

R2Y p1

0.0

0.1

M239.0713T322 M211.0388T319

−0.1

pOrtho1 (15%)

0.6 0.4 0.2 0.0

correlation(feature,t1)

R12S332 R12S1

other

o1

M205.839T273 M207.8364T245 M205.8394T245

−0.2

−0.1

0.0 p1 (15%)

0.1

ort 1

Scores (OPLS−DA)

Features for level k1 versus k2 1.0

k2 R12S117

k2

k1

R12S107 R12S28 R12S84 R12S87 R12S86 R12S14

0

to1

0.5 0.0

R12S135 R12S209 R12S156

R12S211

R12S145

R12S167 R12S218 R12S182 R12S198

R12S180 R12S205

R12S217

−0.5

R12S161 R12S158 R12S190

R12S154 R12S121 R12S204 R12S212

R12S1

R12S160 R12S110 R12S221 R12S215 R12S114 R12S222 R12S189 R12S138 R12S210 R12S219 R12S224

−5

R12S133

R12S183

−1.0

R12S115

R12S332

−1.0

−0.5

0.0

0.5

1.0

relative covariance(feature,t1)

−15 R2X 0.421

R2Y 0.897

−10

−5

0

Q2Y 0.821

Model overview

5

10

15

RMSEE 0.15

t1 (30%)

pre 1

Loadings

0.1

M221.1907T677

M205.8398T264 M207.9308T206

0.0

M206.8403T273

0.2

0.4

pOrtho1 (30%)

0.6

0.2

M222.9586T818 M224.9538T465 M222.9585T465

Q2Y

−0.1

M211.0755T367 M223.0972T392

R2Y

0.0

correlation(feature,t1)

5

k1

p1

M249.1136T427 M233.0821T333

o1

−0.15 −0.10 −0.05

M207.1386T512

0.00 p1 (30%)

0.05

0.10

0.15

ort 1

Scores (OPLS−DA) 15

Features for level k1 versus k3 1.0

k3

0.5

R12S28

5

R12S107 R12S87

R12S212

k3

R12S84 R12S86R12S108 R12S74 R12S85R12S29 R12S33 R12S6 R12S78 R12S79 R12S14 R12S83 R12S73 R12S180 R12S7 R12S75 R12S40 R12S100 R12S10 R12S60 R12S72 R12S16 R12S12 R12S205 R12S56 R12S38 R12S76 R12S53 R12S109 R12S2 R12S43 R12S48 R12S39 R12S104 R12S96 R12S125 R12S36 R12S81 R12S17 R12S55 R12S46 R12S97 R12S5 R12S24 R12S34 R12S184 R12S3 R12S47

R12S211

−15

−1.0

−10

−0.5

−5

k1

0

to1

0.0

R12S1

−1.0

−0.5

0.0

0.5

R12S332

1.0

relative covariance(feature,t1)

−10 R2X 0.28

R2Y 0.724

−5

Q2Y 0.525

0

5

t1 (12%)

10 RMSEE 0.223

pre 1

Loadings 0.2

Model overview

M201.8017T476 M201.8017T217 M203.7988T212

0.0

M211.039T418 M211.0395T228

−0.2

Q2Y

R2Y p1

M243.1969T605

−0.1

0.2

0.3

pOrtho1 (12%)

0.1

0.4

M201.8015T228

0.1 0.0

correlation(feature,t1)

10

k1

o1

M210.9391T578 M210.9388T632 M210.9385T503

−0.2

−0.1

0.0

p1 (12%)

0.1

ort 1

Scores (OPLS−DA)

Features for level k1 versus k4 10

1.0

k4

R12S211

k1 R12S139

5

0.5

R12S162

R12S205

k4

k1

R12S180 R12S107 R12S84 R12S28

0

to1

0.0

R12S212

R12S228

R12S87 R12S14 R12S1 R12S86

−0.5

−5

R12S32 R12S31 R12S94 R12S92

−1.0

−10

R12S332

−1.0

−0.5

0.0

0.5

1.0

relative covariance(feature,t1)

−15 R2X 0.47

−10

R2Y 0.979

Q2Y 0.945

−5

0

5

10

15

RMSEE 0.078

t1 (27%)

pre 1

Loadings 0.20

Model overview

0.10 0.05 0.00

0.4

pOrtho1 (27%)

0.6

0.15

0.8

M205.8394T245 M207.8368T238 M207.8364T245

M223.0972T392 M239.0713T322

0.2

M211.0395T228

M234.0851T333 M249.1135T417 M233.0821T333

p1

−0.10

R2Y

Q2Y

M249.1136T427 M207.0654T373

0.0

correlation(feature,t1)

R12S227

o1

M223.1701T415

−0.15

−0.05 p1 (27%)

0.05

0.10

0.15

ort 1

Scores (OPLS−DA)

Features for level k2 versus k3

R12S115

1.0

k3 R12S183

0.5

R12S219 R12S217 R12S224 R12S133 R12S189 R12S210 R12S138

R12S125

R12S96 R12S81 R12S5 R12S34 R12S17 R12S47 R12S109 R12S36 R12S60 R12S76 R12S48 R12S104 R12S3 R12S56 R12S100 R12S39 R12S75 R12S53 R12S55 R12S33 R12S40 R12S38 R12S43 R12S7 R12S10 R12S85 R12S16 R12S12 R12S2R12S79 R12S83 R12S72 R12S73 R12S29 R12S78 R12S108 R12S6 R12S74

R12S221 R12S160 R12S218 R12S182 R12S110 R12S198

0

to1

0.0

k3

k2

R12S97 R12S184 R12S24 R12S46

R12S167 R12S222 R12S114 R12S215

R12S154

R12S204

R12S158 R12S190 R12S156 R12S209 R12S161

−5

−0.5

R12S121

−1.0

R12S135

R12S145

R12S117

−1.0

−0.5

0.0

0.5

1.0

relative covariance(feature,t1)

−15 R2X 0.421

R2Y 0.946

−10 Q2Y 0.918

−5

0

5

10

15

RMSEE 0.116

t1 (34%)

pre 1

Loadings

0.8

Model overview

M201.7354T319

0.1

M207.1386T512

M235.0975T362

0.0

M239.0705T263

M207.9308T206 M205.839T273 M205.8394T245 M201.8017T217 M203.7988T212

R2Y

Q2Y

−0.2

−0.1

pOrtho1 (34%)

0.6 0.4 0.2 0.0

correlation(feature,t1)

5

k2

p1

M222.9585T465 M222.9586T818 M222.9586T827

o1

−0.15

−0.10

−0.05

0.00

p1 (34%)

0.05

0.10

ort 1

Scores (OPLS−DA)

Features for level k2 versus k4 1.0

k4 R12S115 R12S217

k2

R12S92 R12S94

R12S219 R12S224 R12S189 R12S138 R12S210

k4

k2

R12S32 R12S31

R12S167 R12S114 R12S215 R12S222 R12S221 R12S218

0

to1

0.0

0.5

R12S133

R12S228 R12S160 R12S110 R12S182 R12S204 R12S198 R12S145 R12S162

R12S139 R12S227

R12S161 R12S156 R12S209 R12S117 R12S135

−1.0

−5

−0.5

R12S121 R12S190 R12S154 R12S158

−1.0

−0.5

0.0

0.5

1.0

relative covariance(feature,t1)

−15 R2X 0.461

R2Y 0.967

−10

−5

0

Q2Y 0.942

5

10

15

RMSEE 0.078

t1 (31%)

pre 1

Loadings

0.8

0.10

Model overview M201.7354T319 M223.0972T392

M211.0755T367

0.00

M249.1135T417 M235.0975T362

−0.10

M205.8387T276 M205.8394T245 M205.839T273

R2Y

Q2Y

−0.20

0.2

0.4

pOrtho1 (31%)

0.6

M236.1009T363

0.0

correlation(feature,t1)

5

R12S183

p1

o1

M222.9586T206 M222.9586T239 M238.8458T327

−0.15

−0.05

0.00

0.05

p1 (31%)

0.10

0.15

ort 1

Scores (OPLS−DA)

Features for level k3 versus k4

R12S139

1.0

15

k4 R12S227

5

0.5

R12S162

R12S47

k4

−0.5

−5

k3

R12S2 R12S56 R12S33 R12S74 R12S29 R12S85 R12S78 R12S48 R12S108 R12S79 R12S83 R12S53 R12S60 R12S100 R12S40 R12S12 R12S6 R12S73 R12S38 R12S7 R12S96 R12S39 R12S10 R12S5 R12S75 R12S43 R12S17 R12S36 R12S76 R12S109 R12S184 R12S46 R12S16 R12S55 R12S81 R12S24 R12S97 R12S34 R12S104 R12S72

0

to1

0.0

R12S3 R12S125

R12S228 R12S32

−10

R12S31 R12S94 R12S92

−15

−1.0

−1.0

−0.5

0.0

0.5

1.0

relative covariance(feature,t1)

−15 R2X 0.449

R2Y 0.982

−10

−5

0

Q2Y 0.967

5

t1 (28%)

10

15

RMSEE 0.051

pre 1

Loadings M210.9378T464 M210.9385T503 M222.9587T335

0.10 0.05 0.00

0.4

pOrtho1 (28%)

0.6

0.15

0.8

0.20

Model overview

M211.0755T367 M239.0713T322

M239.0705T263

0.2

M235.0975T362 M249.1135T417

p1

M247.1344T570 M249.1136T427 M207.0654T373

−0.10

Q2Y

M236.1009T363

R2Y

0.0

correlation(feature,t1)

10

k3

o1

−0.15

−0.05

0.00

0.05

p1 (28%)

0.10

0.15

ort 1