SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables...

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SUPPLEMENTARY MATERIAL Selection Rules for Estimating the Solubility of C 4 - Hydrocarbons in Imidazolium Ionic Liquids Determined by Machine-Learning Tools Ahsan Jalal, †,‡, ξ Elif Can, ⊥,ξ Seda Keskin, †,‡,* Ramazan Yildirim, ⊥,* Alper Uzun †,‡,§,* Department of Chemical and Biological Engineering, Koç University Rumelifeneri Yolu, Sariyer 34450, Istanbul, Turkey Koç University TÜPRAŞ Energy Center (KUTEM), Koç University Rumelifeneri Yolu, Sariyer 34450, Istanbul, Turkey Department of Chemical Engineering, Bogazici University, Bebek 34342, Istanbul, Turkey *Corresponding Authors: E-mail Addresses: [email protected] (S. Keskin), [email protected] (R. Yıldırım), [email protected] (A. Uzun) ξ These authors contributed equally. SM-1

Transcript of SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables...

Page 1: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

SUPPLEMENTARY MATERIAL

Selection Rules for Estimating the Solubility of C4-Hydrocarbons in Imidazolium Ionic

Liquids Determined by Machine-Learning Tools

Ahsan Jalal,†,‡, ξ Elif Can,⊥,ξ Seda Keskin,†,‡,* Ramazan Yildirim,⊥,* Alper Uzun†,‡,§,*

†Department of Chemical and Biological Engineering, Koç University

Rumelifeneri Yolu, Sariyer 34450, Istanbul, Turkey

‡Koç University TÜPRAŞ Energy Center (KUTEM), Koç University

Rumelifeneri Yolu, Sariyer 34450, Istanbul, Turkey

⊥Department of Chemical Engineering, Bogazici University, Bebek 34342, Istanbul,

Turkey

*Corresponding Authors:

E-mail Addresses: [email protected] (S. Keskin), [email protected] (R. Yıldırım),

[email protected] (A. Uzun)

ξ These authors contributed equally.

Contents Page

0. Databases SM-2

1. Additional Information for Computational Section SM-3

2. Additional Results for Decision Tree Analysis SM-7

3. Additional Results for Correlation Analysis SM-20

4. Additional Results for Association Rule Mining Algorithm SM-22

SM-1

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0. Database

The attached Microsoft Office Excel file includes list of cations and anions used in this

study along with label, 2-D structures and structural descriptors of cations and anions.

Moreover, the attached file also contains capacities of 13BD, 1B, C2B, and T2B, i-But,

and i-B in 3267 ILs at different temperatures.

SM-2

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1. Additional Information for Computational Section

Table SM 1.1. Distribution of instances among classes and upper/lower limit of solubility values for 13BD dataset

total 1745 data pointsmin max # of instances name0.7*

0.88 597 C

0.89

1.15 566 B

1.16

70 582 A

* 1522 instances were excluded from dataset since they have relatively lower solubility values than remaining instances

Table SM 1.2. Distribution of instances among classes and upper/lower limit of solubility values for 1B dataset

Total 1328 data points

min max # of instances name0.5*

0.65 456 C

0.66

0.90 421 B

0.91

80 451 A

* 1939 instances were excluded from dataset since they have relatively lower solubility values than remaining instances

Table SM 1.3. Distribution of instances among classes and upper/lower limit of solubility values for B dataset

Total 1852 data pointsmin max # of instances name

0.0995*

0.195 629 C

0.196 0.39 604 B0.40 7.2 619 A

* 1415 instances were excluded from dataset since they have relatively lower solubility values than remaining instances

SM-3

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Table SM 1.4. Distribution of instances among classes and upper/lower limit of solubility values for C2B dataset

Total 1245 data pointsmin max # of instances name0.5*

0.64 418 C

0.65

0.89 410 B

0.90

78 417 A

* 2022 instances were excluded from dataset since they have relatively lower solubility values than remaining instances

Table SM 1.5. Distribution of instances among classes and upper/lower limit of solubility values for T2B dataset

Total 1583 data points

min max # of instances name0.4*

0.55 559 C

0.56

0.78 498 B

0.79

83 526 A

* 1684 instances were excluded from dataset since they have relatively lower solubility values than remaining instances

Table SM 1.6. Distribution of instances among classes and upper/lower limit of selectivity values for 13BD/1B dataset

Total 936 data pointsmin max # of instances name

1.996*2.22

329 C

2.232.65

288 B

2.66 12. 319 A

SM-4

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5* 2331 instances were excluded from dataset since they have relatively lower selectivity

values than remaining instances

Table SM 1.7. Distribution of instances among classes and upper/lower limit of solubility values for i-butane dataset

Total 1872 data points

min max # of instances name

0.5*

0.70 655 C

0.71

1.0 585 B

1.1 80.6 632 A* 1395 instances were excluded from dataset since they have relatively lower solubility values

than remaining instances

Table SM 1.8. Distribution of instances among classes and upper/lower limit of solubility values for i-butene dataset

Total 1814 data points

min max # of instances name

0.4*

0.57 611 C

0.58

0.82 579 B

0.83

85 624 A

* 1453 instances were excluded from dataset since they have relatively lower solubility values than remaining instances

Table SM 1.9. Distribution of instances among classes and upper/lower limit of selectivity values for 13BD/B dataset

Total 1507 data points

min max # of instances name4.95

*6.94 524 C

6.95 11.97 480 B11.9

8120 503 A

SM-5

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* 1760 instances were excluded from dataset since they have relatively lower solubility values than remaining instances

Table SM 1.10. Distribution of instances among classes and upper/lower limit of selectivity values for C2B dataset

Total 1066 data points

min max # of instances name

1.989*2.23

369 C

2.242.66

331 B

2.67 65 372 A* 2201 instances were excluded from dataset since they have relatively lower solubility values

than remaining instances

Table SM 1.11. Distribution of instances among classes and upper/lower limit of selectivity values for 13BD/T2B dataset

Total 1301 data pointsmin max # of instances name

1.99*2.26

445 C

2.272.70

413 B

2.71 9.5 443 A* 1966 instances were excluded from dataset since they have relatively lower solubility values

than remaining instances

Table SM 1.12. Distribution of instances among classes and upper/lower limit of selectivity values for 13BD/i-butane dataset

Total 1467 data points

min max # of instances name1.3 1.40 529 C

SM-6

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*1.41

1.52 443 B

1.53

6.71 495 A

* 1800 instances were excluded from dataset since they have relatively lower solubility values than remaining instances

Table SM 1.13. Distribution of instances among classes and upper/lower limit of selectivity values for 13BD/i-butene dataset

Total 1660 data points

min max # of instances name1.6*

1.80 564 C

1.81

2.10 480 B

2.11

6.7 503 A

* 1607 instances were excluded from dataset since they have relatively lower solubility values than remaining instances

SM-7

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2. Additional Information for Decision Tree Analysis

13BD Solubility

Table SM 2.1. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD dataset

and 8 ultimate variables were used in those models)

# of SetCV

ErrorCV

AccuracyAccuracy of

class AAccuracy of

class BAccuracy of

class C1st 0.36 0.64 0.80 0.45 0.642nd 0.37 0.63 0.81 0.36 0.743rd 0.34 0.66 0.72 0.61 0.634th 0.36 0.64 0.82 0.37 0.74

AVG 0.36 0.64 0.79 0.45 0.69

Figure SM 2.1. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of 13BD

Table SM 2.2. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of 13BD

A B C

pred

A 372 95 64B 65 219 57C 14 107 335

sum 451 421 456

SM-8

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accuracy 0.82 0.52 0.73

1B Solubility

Table SM 2.3. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 1B dataset and 8

ultimate variables were used in those models)

# of Set CVError

CV Accuracy

Accuracy of class A

Accuracy of class B

Accuracy of class C

1 0.37 0.63 0.79 0.46 0.632 0.36 0.64 0.81 0.36 0.763 0.33 0.67 0.74 0.62 0.644 0.34 0.66 0.78 0.42 0.78

AVG 0.35 0.65 0.78 0.47 0.70

Figure SM 2.2. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of 1B

Table SM 2.4. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of 1B

A B C

pred

A 368 89 64B 69 225 57C 14 107 335

SM-9

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sum 451 421 456accurac

y 0.82 0.53 0.73

B Solubility

Table SM 2.5. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of B dataset and 8

ultimate variables were used in those models)

# of Set CVError

CV Accuracy

Accuracy of class A

Accuracy of class B

Accuracy of class C

1 0.22 0.78 0.84 0.65 0.842 0.20 0.80 0.87 0.76 0.763 0.20 0.80 0.91 0.61 0.874 0.21 0.79 0.89 0.58 0.89

AVG 0.21 0.79 0.88 0.65 0.84

Figure SM 2.3. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of B

Table SM 2.6. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of B

A B C

pred

A 570 87 23B 49 365 55C 0 152 551

sum 619 604 629

SM-10

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accuracy 0.92 0.60 0.88

C2B Solubility

Table SM 2.7. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of C2B dataset and

8 ultimate variables were used in those models)

# of Set CVError

CV Accuracy Accuracy of class A

Accuracy of class B

Accuracy of class C

1 0.32 0.68 0.71 0.53 0.782 0.36 0.64 0.69 0.45 0.763 0.35 0.65 0.87 0.43 0.674 0.35 0.65 0.77 0.48 0.70

AVG 0.35 0.65 0.76 0.47 0.73

Figure SM 2.4. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of C2B

Table SM 2.8. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of C2B

A B C

pred A 334 72 37

B 76 228 62

SM-11

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C 7 110 319sum 417 410 418

accuracy 0.80 0.56 0.76

T2B Solubility

Table SM 2.9 Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of T2B dataset and

8 ultimate variables were used in those models)

# of Set CVError

CV Accuracy Accuracy of class A

Accuracy of class B

Accuracy of class C

1 0.31 0.69 0.83 0.43 0.792 0.41 0.59 0.76 0.36 0.653 0.39 0.61 0.85 0.34 0.644 0.32 0.68 0.81 0.60 0.63

AVG 0.35 0.65 0.81 0.43 0.68

Figure SM 2.5. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of T2B

Table SM 2.10. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of T2B

A B C

pre d A 445 110 12

SM-12

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B 56 223 94C 25 165 453

sum 526 498 559accurac

y 0.85 0.45 0.81

i-butane Solubility

Table SM 2.11. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of i-butane dataset

and 8 ultimate variables were used in those models)

# of SetCV

ErrorCV

AccuracyAccuracy of class A

Accuracy of class B

Accuracy of class C

1 0.28 0.72 0.85 0.48 0.832 0.30 0.70 0.86 0.46 0.773 0.30 0.70 0.82 0.51 0.754 0.31 0.69 0.86 0.45 0.72

AVG 0.30 0.70 0.85 0.48 0.77

Figure SM 2.6. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of i-butane

Table SM 2.12. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of i-butane

SM-13

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A B C

pred

A 530 98 37B 78 287 64C 24 200 554

sum 632 585 655accurac

y 0.84 0.49 0.85

i-butene Solubility

Table SM 2.13. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of i-butene dataset

and 8 ultimate variables were used in those models)

# of SetCV

ErrorCV

AccuracyAccuracy of class A

Accuracy of class B

Accuracy of class C

1 0.34 0.66 0.82 0.34 0.842 0.31 0.69 0.82 0.55 0.683 0.32 0.68 0.89 0.38 0.784 0.36 0.64 0.79 0.32 0.76

AVG 0.33 0.67 0.83 0.39 0.77

Figure SM 2.7. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of i-butene

SM-14

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Table SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of i-butene

A B C

pred

A 555 130 37B 51 263 101C 18 186 473

sum 624 579 611accurac

y 0.89 0.45 0.77

13BD/1B Selectivity

Table SM 2.15. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/1B dataset

and 8 ultimate variables were used in those models)

# of Set CVError

CVAccuracy

Accuracyof class A

Accuracyof class B

Accuracyof class C

1 0.34 0.66 0.79 0.50 0.682 0.36 0.64 0.80 0.46 0.663 0.29 0.71 0.87 0.53 0.744 0.30 0.70 0.83 0.43 0.76

AVG 0.32 0.68 0.82 0.48 0.71

Figure SM 2.8. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/1B

SM-15

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Table SM 2.16. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/1B

A B C

pred

A 271 65 19B 38 144 55C 10 79 255

sum 319 288 329accurac

y 0.85 0.50 0.78

13BD/B Selectivity

Table SM 2.17. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/B dataset

and 8 ultimate variables were used in those models)

# of Set

CVError

CV Accuracy

Accuracy of class A

Accuracy of class B

Accuracy of class C

1 0.37 0.63 0.72 0.56 0.592 0.38 0.62 0.82 0.44 0.593 0.32 0.68 0.84 0.43 0.744 0.30 0.70 0.85 0.56 0.71

AVG 0.34 0.66 0.81 0.50 0.66

SM-16

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Figure SM 2.9. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/B

Table SM 2.18. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/B

A B C

pred

A 411 124 53B 63 246 109C 30 112 359

sum 504 482 521accurac

y 0.82 0.51 0.69

13BD/C2B Selectivity

Table SM 2.19. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/C2B

dataset and 8 ultimate variables were used in those models)

# of Set

CVError

CV Accuracy

Accuracy of class A

Accuracy of class B

Accuracy of class C

1 0.41 0.59 0.74 0.40 0.602 0.43 0.57 0.81 0.17 0.723 0.47 0.53 0.71 0.16 0.674 0.50 0.50 0.64 0.14 0.71

AVG 0.45 0.55 0.72 0.22 0.68

SM-17

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Figure SM 2.10. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/C2B

Table SM 2.20. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/C2B

A B C

pred

A 298 124 55B 30 71 39C 44 136 275

sum 372 331 369accurac

y 0.80 0.21 0.75

13BD/T2B Selectivity

Table SM 2.21. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/T2B

dataset and 8 ultimate variables were used in those models)

# of Set

CVError

CV Accuracy

Accuracy of class A

Accuracy of class B

Accuracy of class C

1 0.41 0.59 0.72 0.40 0.652 0.39 0.61 0.71 0.43 0.653 0.43 0.57 0.67 0.30 0.784 0.40 0.60 0.67 0.30 0.80

AVG 0.41 0.59 0.69 0.36 0.72

SM-18

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Figure SM 2.11. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/T2B

Table SM 2.22. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/T2B

A B C

pred

A 317 95 51B 74 155 68C 52 163 326

sum 443 413 445accurac

y 0.72 0.38 0.73

13BD/i-butane Selectivity

Table SM 2.23. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/i-butane

dataset and 8 ultimate variables were used in those models)

# of Set

CVError

CV Accuracy

Accuracy of class A

Accuracy of class B

Accuracy of class C

1 0.39 0.61 0.85 0.32 0.692 0.39 0.61 0.81 0.32 0.713 0.41 0.59 0.70 0.41 0.63

SM-19

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4 0.34 0.66 0.80 0.42 0.66AVG 0.38 0.62 0.79 0.37 0.67

Figure SM 2.12. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/i-butane

Table SM 2.24. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/i-butane

A B C

pred

A 448 139 78B 63 166 83C 18 138 334

sum 529 443 495accurac

y 0.85 0.37 0.67

13BD/i-butene Selectivity

Table SM 2.25. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/i-butene

dataset and 8 ultimate variables were used in those models)

# of Set

CVError

CV Accuracy

Accuracy of class A

Accuracy of class B

Accuracy of class C

1 0.33 0.67 0.88 0.31 0.742 0.36 0.64 0.90 0.30 0.653 0.38 0.62 0.83 0.39 0.61

SM-20

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4 0.37 0.63 0.90 0.33 0.67AVG 0.36 0.64 0.88 0.33 0.67

Figure SM 2.13. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/i-butene

Table SM 2.26. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/i-butene

A B C

pred

A 503 138 88B 56 236 78C 19 144 398

sum 578 518 564accurac

y 0.87 0.46 0.71

SM-21

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3. Additional Information for Correlation Analysis

Table SM 3.1. Correlation Matrix for Input Variables (Cells coloured in red for inversely correlated and coloured in green for directly correlated)

Anion Molecular Wt. (amu)

Anion E HOMO (eV)

Anion E LUMO (eV)

Anion Dipole (debye)

Anion CPK Area (Ų)

Anion CPK Volume (ų)

Anion CPK Ovality

Anion Polarizability

Anion HBD Count

Anion HBA Count

Cation Molecular Wt. (amu)

Cation E HOMO (eV)

Cation E LUMO (eV)

Cation Dipole (debye)

Cation CPK Area (Ų)

Cation CPK Volume (ų)

Cation CPK Ovality

Cation Polarizability

Cation HBD Count

Cation HBA Count

Anion Molecular Wt. (amu) 1.00 -0.44 -0.51 -0.01 0.84 0.83 0.79 0.84 -0.18 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion E HOMO (eV) -0.44 1.00 0.35 0.17 -0.28 -0.25 -0.37 -0.21 0.17 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion E LUMO (eV) -0.51 0.35 1.00 0.15 -0.31 -0.31 -0.28 -0.37 0.08 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion Dipole (debye) -0.01 0.17 0.15 1.00 0.36 0.33 0.41 0.32 0.05 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion CPK Area (Ų) 0.84 -0.28 -0.31 0.36 1.00 0.99 0.94 0.99 -0.13 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00

Anion CPK Volume (ų) 0.83 -0.25 -0.31 0.33 0.99 1.00 0.90 1.00 -0.13 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion CPK Ovality 0.79 -0.37 -0.28 0.41 0.94 0.90 1.00 0.89 -0.12 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion Polarizability 0.84 -0.21 -0.37 0.32 0.99 1.00 0.89 1.00 -0.12 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion HBD Count -0.18 0.17 0.08 0.05 -0.13 -0.13 -0.12 -0.12 1.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion HBA Count 0.04 -0.03 0.10 0.34 0.27 0.23 0.39 0.21 0.14 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00

Cation Molecular Wt. (amu) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.86 0.28 0.90 0.99 0.99 0.98 0.99 -0.06 -0.14Cation E HOMO (eV) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 1.00 0.24 0.83 0.83 0.84 0.82 0.85 -0.04 -0.10Cation E LUMO (eV) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.24 1.00 0.09 0.32 0.32 0.33 0.32 -0.28 -0.54Cation Dipole (debye) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.83 0.09 1.00 0.90 0.90 0.88 0.90 -0.04 -0.10Cation CPK Area (Ų) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.83 0.32 0.90 1.00 1.00 0.99 1.00 -0.13 -0.22

Cation CPK Volume (ų) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.84 0.32 0.90 1.00 1.00 0.99 1.00 -0.14 -0.23Cation CPK Ovality 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.82 0.33 0.88 0.99 0.99 1.00 0.99 -0.10 -0.18Cation Polarizability 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.85 0.32 0.90 1.00 1.00 0.99 1.00 -0.14 -0.23Cation HBD Count 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.28 -0.04 -0.13 -0.14 -0.10 -0.14 1.00 0.88Cation HBA Count 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.10 -0.54 -0.10 -0.22 -0.23 -0.18 -0.23 0.88 1.00

SM-22

Page 23: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

1. Additional Information for Association Rule Mining Algorithm

Table SM 4.1. Detailed Results of Association Rule Mining for Each Dataset*Solubility 13BD

Lhs rhs support

confidence lift coun

t

[1] {Anion CPK Area Ų>57,Anion HBA Count=0} =>

{Solubility=A} 0.05 0.94 2.82 93

[2] {Anion CPK Area Ų>57,Anion HBD Count=0,Anion HBA Count=0} =>

{Solubility=A} 0.05 0.94 2.82 93

[3] {Anion HBD Count=0,Cation Polarizability>72} =>

{Solubility=A} 0.08 0.82 2.47 135

[4] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>

{Solubility=A} 0.08 0.82 2.47 135

[5] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>

{Solubility=A} 0.08 0.82 2.47 135

[6] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>

{Solubility=A} 0.08 0.82 2.47 135

[7] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =>

{Solubility=A} 0.07 0.77 2.29 117

[8] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =>

{Solubility=A} 0.07 0.77 2.29 117

[9] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =>

{Solubility=A} 0.07 0.77 2.29 117

[10] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

} 0.07 0.77 2.29 117

[11] {Anion HBD Count=0,Cation CPK Area Ų>420} =

>{Solubility=A

} 0.11 0.76 2.27 186

[12] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =

>{Solubility=A

} 0.11 0.76 2.27 186

[13] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

} 0.11 0.76 2.27 186

[14] {Cation Polarizability>72} =

>{Solubility=A

} 0.09 0.75 2.26 149

[15] {Cation CPK Area Ų>420,Cation Polarizability>72} =

>{Solubility=A

} 0.09 0.75 2.26 149

[16] {Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

} 0.09 0.75 2.26 149

[17] {Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

} 0.09 0.75 2.26 149

[18] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

} 0.09 0.75 2.26 149

[19] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

} 0.09 0.75 2.26 149

[20] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

} 0.09 0.75 2.26 149

[21] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =

>{Solubility=A

} 0.07 0.74 2.22 120

[22] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

} 0.07 0.74 2.22 120

[23] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

} 0.07 0.74 2.22 120

[24] {Anion CPK Area Ų>300} =

>{Solubility=A

} 0.08 0.70 2.09 131

[25] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =

>{Solubility=A

} 0.08 0.70 2.09 131

[26] {Anion CPK Area Ų>300,Anion HBD Count=0} =

>{Solubility=A

} 0.08 0.70 2.09 131

[27] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

} 0.08 0.70 2.09 131

[28] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

} 0.10 0.69 2.07 173

[29] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

} 0.10 0.69 2.07 173

[30] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

} 0.10 0.69 2.07 173

[31] {Cation CPK Area Ų>420} =

>{Solubility=A

} 0.12 0.68 2.04 201

[32] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =

>{Solubility=A

} 0.12 0.68 2.04 201

[33] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

} 0.12 0.68 2.04 201

[34] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

} 0.12 0.68 2.04 201

[35] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

} 0.10 0.67 2.00 177

[36] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

} 0.10 0.67 2.00 177

[37] {Anion CPK Area Ų>57} =

>{Solubility=A

} 0.11 0.63 1.90 193

[38] {Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

} 0.11 0.63 1.90 193

[39 {Anion HBA Count=0,Cation.HBD.Count=0} = {Solubility=A 0.12 0.60 1.81 214

SM-23

Page 24: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

] > }[40] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =

>{Solubility=A

} 0.12 0.60 1.81 214

[41] {Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

} 0.12 0.60 1.80 207

[42] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

} 0.12 0.60 1.80 207

[43] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

} 0.12 0.60 1.80 207

[44] {Anion HBA Count=0} =

>{Solubility=A

} 0.13 0.59 1.78 231

[45] {Anion HBD Count=0,Anion HBA Count=0} =

>{Solubility=A

} 0.13 0.59 1.78 231

[46] {Anion HBD Count=0,65<Cation Polarizability<72} =

>{Solubility=A

} 0.07 0.50 1.51 123

[47] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBA.Count=2} =

>{Solubility=A

} 0.07 0.50 1.51 123

[48] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBD.Count=0} =

>{Solubility=A

} 0.07 0.50 1.51 123

*The rules corresponding to the same anion-cation pairs are separated with horizontal lines. The rules,which have exactly same support, confidence, lift, and count values, between two horizontal lines represent the same instances that can be described by more than one combination of the descriptor variables.

SM-24

Page 25: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Solubility 1B

lhs rhs support

confidence lift coun

t

[1] {Anion CPK Area Ų>57,Anion HBA Count=0,Cation.HBA.Count=2} =>

{Solubility=A}

0.05 0.91 2.68 71

[2] {Anion CPK Area Ų>57,Anion HBA Count=0,Cation.HBD.Count=0} =>

{Solubility=A}

0.06 0.88 2.59 73

[3] {Anion HBD Count=0,Cation Polarizability>72} =>

{Solubility=A}

0.10 0.83 2.44 136

[4] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>

{Solubility=A}

0.10 0.83 2.44 136

[5] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>

{Solubility=A}

0.10 0.83 2.44 136

[6] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>

{Solubility=A}

0.10 0.83 2.44 136

[7] {Anion CPK Area Ų>57,Anion HBA Count=0} =>

{Solubility=A}

0.06 0.81 2.37 79

[8] {Anion CPK Area Ų>57,Anion HBD Count=0,Anion HBA Count=0} =>

{Solubility=A}

0.06 0.81 2.37 79

[9] {Cation Polarizability>72} =>

{Solubility=A}

0.11 0.75 2.22 149

[10] {Cation CPK Area Ų>420,Cation Polarizability>72} =

>{Solubility=A

}0.11 0.75 2.22 149

[11] {Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.75 2.22 149

[12] {Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.75 2.22 149

[13] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.75 2.22 149

[14] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.75 2.22 149

[15] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.75 2.22 149

[16] {Anion HBD Count=0,Cation CPK Area Ų>420} =

>{Solubility=A

}0.14 0.74 2.19 183

[17] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =

>{Solubility=A

}0.14 0.74 2.19 183

[18] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

}0.14 0.74 2.19 183

[19] {42<Anion CPK Area Ų<43,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.05 0.73 2.14 69

[20] {42<Anion CPK Area Ų<43,Anion HBD Count=0} =

>{Solubility=A

}0.06 0.71 2.08 75

[21] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =

>{Solubility=A

}0.08 0.68 2.00 103

[22] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.08 0.68 2.00 103

[23] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.08 0.68 2.00 103

[24] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.08 0.68 2.00 103

[25] {42<Anion CPK Area Ų<43,Cation.HBD.Count=0} =

>{Solubility=A

}0.05 0.67 1.96 70

[26] {Cation CPK Area Ų>420} =

>{Solubility=A

}0.15 0.67 1.96 197

[27] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =

>{Solubility=A

}0.15 0.67 1.96 197

[28] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

}0.15 0.67 1.96 197

[29] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.15 0.67 1.96 197

[30] {42<Anion CPK Area Ų<43} =

>{Solubility=A

}0.06 0.66 1.93 76

[31] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =

>{Solubility=A

}0.08 0.65 1.92 105

[32] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.08 0.65 1.92 105

[33] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.08 0.65 1.92 105

[34] {Anion CPK Area Ų>300} =

>{Solubility=A

}0.08 0.61 1.80 111

[35] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =

>{Solubility=A

}0.08 0.61 1.80 111

[36] {Anion CPK Area Ų>300,Anion HBD Count=0} =

>{Solubility=A

}0.08 0.61 1.80 111

[37] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.08 0.61 1.80 111

[38] {Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.13 0.60 1.78 166

[39] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.13 0.60 1.78 166

[40] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.13 0.60 1.78 166

[41 {Anion CPK Area Ų>57,Cation.HBA.Count=2} = {Solubility=A 0.11 0.60 1.78 146

SM-25

Page 26: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

] > }[42] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.60 1.78 146

[43] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.60 1.78 146

[44] {Anion HBA Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.13 0.60 1.76 170

[45] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.13 0.60 1.76 170

[46] {Anion HBA Count=0} =

>{Solubility=A

}0.14 0.59 1.73 180

[47] {Anion HBD Count=0,Anion HBA Count=0} =

>{Solubility=A

}0.14 0.59 1.73 180

[48] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.58 1.72 148

[49] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.58 1.72 148

[50] {Anion CPK Area Ų>57} =

>{Solubility=A

}0.12 0.54 1.60 154

[51] {Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.12 0.54 1.60 154

SM-26

Page 27: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Solubility B

Lhs rhs support

confidence lift coun

t

[1] {Anion HBD Count=0,Cation Polarizability>72} =>

{Solubility=A}

0.09 0.99 2.97 163

[2] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>

{Solubility=A}

0.09 0.99 2.97 163

[3] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>

{Solubility=A}

0.09 0.99 2.97 163

[4] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>

{Solubility=A}

0.09 0.99 2.97 163

[5] {Anion HBD Count=0,Cation CPK Area Ų>420} =>

{Solubility=A}

0.13 0.99 2.96 243

[6] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =>

{Solubility=A}

0.13 0.99 2.96 243

[7] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =>

{Solubility=A}

0.13 0.99 2.96 243

[8] {Cation Polarizability>72} =>

{Solubility=A}

0.10 0.96 2.87 190

[9] {Cation CPK Area Ų>420,Cation Polarizability>72} =>

{Solubility=A}

0.10 0.96 2.87 190

[10] {Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.96 2.87 190

[11] {Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.10 0.96 2.87 190

[12] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.96 2.87 190

[13] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.10 0.96 2.87 190

[14] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.96 2.87 190

[15] {Cation CPK Area Ų>420} =

>{Solubility=A

}0.15 0.94 2.82 280

[16] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =

>{Solubility=A

}0.15 0.94 2.82 280

[17] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

}0.15 0.94 2.82 280

[18] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.15 0.94 2.82 280

[19] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.73 2.19 114

[20] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.73 2.19 114

[21] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.73 2.19 114

[22] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.73 2.19 114

[23] {Anion HBD Count=0,65<Cation Polarizability<72} =

>{Solubility=A

}0.10 0.72 2.14 176

[24] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.72 2.14 176

[25] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBD.Count=0} =

>{Solubility=A

}0.10 0.72 2.14 176

[26] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.69 2.07 116

[27] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.69 2.07 116

[28] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.69 2.07 116

[29] {65<Cation Polarizability<72} =

>{Solubility=A

}0.11 0.66 1.96 195

[30] {65<Cation Polarizability<72,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.66 1.96 195

[31] {65<Cation Polarizability<72,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.66 1.96 195

[32] {65<Cation Polarizability<72,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.66 1.96 195

[33] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.64 1.91 165

[34] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.64 1.91 165

[35] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.64 1.91 165

[36] {Anion CPK Area Ų>300} =

>{Solubility=A

}0.07 0.64 1.90 126

[37] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =

>{Solubility=A

}0.07 0.64 1.90 126

[38] {Anion CPK Area Ų>300,Anion HBD Count=0} =

>{Solubility=A

}0.07 0.64 1.90 126

[39] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.07 0.64 1.90 126

[40] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.09 0.60 1.80 167

[41 {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} = {Solubility=A 0.09 0.60 1.80 167

SM-27

Page 28: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

] > }[42] {Anion HBD Count=0,350<Cation CPK Area Ų<420} =

>{Solubility=A

}0.05 0.59 1.75 96

[43] {Anion HBD Count=0,350<Cation CPK Area Ų<420,65<Cation Polarizability<72} =

>{Solubility=A

}0.05 0.59 1.75 96

[44] {Anion HBD Count=0,350<Cation CPK Area Ų<420,Cation.HBA.Count=2} =

>{Solubility=A

}0.05 0.59 1.75 96

[45] {Anion HBD Count=0,350<Cation CPK Area Ų<420,Cation.HBD.Count=0} =

>{Solubility=A

}0.05 0.59 1.75 96

[46] {Anion CPK Area Ų>57} =

>{Solubility=A

}0.10 0.55 1.63 178

[47] {Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.10 0.55 1.63 178

[48] {350<Cation CPK Area Ų<420} =

>{Solubility=A

}0.06 0.53 1.59 105

[49] {350<Cation CPK Area Ų<420,65<Cation Polarizability<72} =

>{Solubility=A

}0.06 0.53 1.59 105

[50] {350<Cation CPK Area Ų<420,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.53 1.59 105

[51] {350<Cation CPK Area Ų<420,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.53 1.59 105

[52] {350<Cation CPK Area Ų<420,65<Cation Polarizability<72,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.53 1.59 105

[53] {350<Cation CPK Area Ų<420,65<Cation Polarizability<72,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.53 1.59 105

[54] {350<Cation CPK Area Ų<420,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.53 1.59 105

SM-28

Page 29: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Solubility C2B

Lhs rhs support

confidence lift coun

t

[1] {Anion HBD Count=0,Cation Polarizability>72} =>

{Solubility=A}

0.10 0.76 2.28 125

[2] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>

{Solubility=A}

0.10 0.76 2.28 125

[3] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>

{Solubility=A}

0.10 0.76 2.28 125

[4] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>

{Solubility=A}

0.10 0.76 2.28 125

[5] {42<Anion CPK Area Ų<43,Anion HBD Count=0,Cation.HBA.Count=2} =>

{Solubility=A}

0.05 0.74 2.22 64

[6] {42<Anion CPK Area Ų<43,Anion HBD Count=0,Cation.HBD.Count=0} =>

{Solubility=A}

0.06 0.74 2.21 68

[7] {42<Anion CPK Area Ų<43,Anion HBD Count=0} =>

{Solubility=A}

0.06 0.73 2.17 75

[8] {Anion HBD Count=0,Cation CPK Area Ų>420} =>

{Solubility=A}

0.14 0.68 2.04 168

[9] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =>

{Solubility=A}

0.14 0.68 2.04 168

[10] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

}0.14 0.68 2.04 168

[11] {42<Anion CPK Area Ų<43,Cation.HBA.Count=2} =

>{Solubility=A

}0.05 0.68 2.02 65

[12] {42<Anion CPK Area Ų<43,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.05 0.68 2.02 65

[13] {42<Anion CPK Area Ų<43,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.68 2.02 69

[14] {42<Anion CPK Area Ų<43} =

>{Solubility=A

}0.06 0.67 2.01 76

[15] {Cation Polarizability>72} =

>{Solubility=A

}0.11 0.66 1.98 131

[16] {Cation CPK Area Ų>420,Cation Polarizability>72} =

>{Solubility=A

}0.11 0.66 1.98 131

[17] {Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.66 1.98 131

[18] {Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.66 1.98 131

[19] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.66 1.98 131

[20] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.66 1.98 131

[21] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.66 1.98 131

[22] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.60 1.78 131

[23] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.60 1.78 131

[24] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.60 1.78 131

[25] {Cation CPK Area Ų>420} =

>{Solubility=A

}0.14 0.59 1.77 175

[26] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =

>{Solubility=A

}0.14 0.59 1.77 175

[27] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

}0.14 0.59 1.77 175

[28] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.14 0.59 1.77 175

[29] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.58 1.72 75

[30] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.58 1.72 75

[31] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.58 1.72 75

[32] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.58 1.72 75

[33] {Anion HBA Count=0} =

>{Solubility=A

}0.12 0.58 1.72 155

[34] {Anion HBD Count=0,Anion HBA Count=0} =

>{Solubility=A

}0.12 0.58 1.72 155

[35] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.58 1.72 133

[36] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.58 1.72 133

[37] {Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.57 1.70 139

[38] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.57 1.70 139

[39] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.57 1.70 139

[40] {Anion HBA Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.12 0.57 1.69 143

[41 {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} = {Solubility=A 0.12 0.57 1.69 143

SM-29

Page 30: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

] > }[42] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.56 1.66 76

[43] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.56 1.66 76

[44] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.56 1.66 76

[45] {Anion CPK Area Ų>57} =

>{Solubility=A

}0.12 0.55 1.63 143

[46] {Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.12 0.55 1.63 143

[47] {250<Anion CPK Area Ų<300,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.54 1.61 68

[48] {250<Anion CPK Area Ų<300,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.54 1.61 68

[49] {250<Anion CPK Area Ų<300,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.06 0.54 1.61 68

[50] {250<Anion CPK Area Ų<300,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.53 1.59 69

[51] {250<Anion CPK Area Ų<300,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.06 0.53 1.59 69

[52] {Anion CPK Area Ų>300} =

>{Solubility=A

}0.07 0.52 1.55 81

[53] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =

>{Solubility=A

}0.07 0.52 1.55 81

[54] {Anion CPK Area Ų>300,Anion HBD Count=0} =

>{Solubility=A

}0.07 0.52 1.55 81

[55] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.07 0.52 1.55 81

[56] {250<Anion CPK Area Ų<300} =

>{Solubility=A

}0.06 0.51 1.52 74

[57] {250<Anion CPK Area Ų<300,Anion HBD Count=0} =

>{Solubility=A

}0.06 0.51 1.52 74

SM-30

Page 31: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Solubility T2B

Lhs rhs support

confidence lift coun

t

[1] {Anion HBD Count=0,Cation Polarizability>72} =>

{Solubility=A}

0.10 0.92 2.66 151

[2] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>

{Solubility=A}

0.10 0.92 2.66 151

[3] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>

{Solubility=A}

0.10 0.92 2.66 151

[4] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>

{Solubility=A}

0.10 0.92 2.66 151

[5] {Cation Polarizability>72} =>

{Solubility=A}

0.11 0.87 2.51 172

[6] {Cation CPK Area Ų>420,Cation Polarizability>72} =>

{Solubility=A}

0.11 0.87 2.51 172

[7] {Cation Polarizability>72,Cation.HBA.Count=2} =>

{Solubility=A}

0.11 0.87 2.51 172

[8] {Cation Polarizability>72,Cation.HBD.Count=0} =>

{Solubility=A}

0.11 0.87 2.51 172

[9] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =>

{Solubility=A}

0.11 0.87 2.51 172

[10] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.87 2.51 172

[11] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.87 2.51 172

[12] {Anion HBD Count=0,Cation CPK Area Ų>420} =

>{Solubility=A

}0.13 0.86 2.48 211

[13] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =

>{Solubility=A

}0.13 0.86 2.48 211

[14] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

}0.13 0.86 2.48 211

[15] {Anion CPK Area Ų>57,Anion HBA Count=0} =

>{Solubility=A

}0.05 0.84 2.42 82

[16] {Anion CPK Area Ų>57,Anion HBD Count=0,Anion HBA Count=0} =

>{Solubility=A

}0.05 0.84 2.42 82

[17] {Cation CPK Area Ų>420} =

>{Solubility=A

}0.15 0.79 2.27 233

[18] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =

>{Solubility=A

}0.15 0.79 2.27 233

[19] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

}0.15 0.79 2.27 233

[20] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.15 0.79 2.27 233

[21] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.73 2.10 110

[22] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.73 2.10 110

[23] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.73 2.10 110

[24] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.73 2.10 110

[25] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =

>{Solubility=A

}0.07 0.71 2.04 113

[26] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.07 0.71 2.04 113

[27] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.07 0.71 2.04 113

[28] {Anion CPK Area Ų>300} =

>{Solubility=A

}0.08 0.66 1.90 123

[29] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =

>{Solubility=A

}0.08 0.66 1.90 123

[30] {Anion CPK Area Ų>300,Anion HBD Count=0} =

>{Solubility=A

}0.08 0.66 1.90 123

[31] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.08 0.66 1.90 123

[32] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.65 1.89 158

[33] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.65 1.89 158

[34] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.65 1.89 158

[35] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.10 0.63 1.83 161

[36] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.10 0.63 1.83 161

[37] {42<Anion CPK Area Ų<43} =

>{Solubility=A

}0.05 0.63 1.81 81

[38] {Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.60 1.73 181

[39] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.60 1.73 181

[40] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.60 1.73 181

[41 {Anion HBA Count=0,Cation.HBD.Count=0} = {Solubility=A 0.12 0.60 1.72 186

SM-31

Page 32: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

] > }[42] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.12 0.60 1.72 186

[43] {Anion HBA Count=0} =

>{Solubility=A

}0.13 0.60 1.72 200

[44] {Anion HBD Count=0,Anion HBA Count=0} =

>{Solubility=A

}0.13 0.60 1.72 200

[45] {Anion CPK Area Ų>57} =

>{Solubility=A

}0.11 0.58 1.68 172

[46] {Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.11 0.58 1.68 172

[47] {Anion HBD Count=0,65<Cation Polarizability<72} =

>{Solubility=A

}0.09 0.56 1.60 136

[48] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.56 1.60 136

[49] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBD.Count=0} =

>{Solubility=A

}0.09 0.56 1.60 136

SM-32

Page 33: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Solubility i-butane

rhs Lhs rhs support confidence lift coun

t

[1] {Anion CPK Area Ų>57,Anion HBA Count=0} =>

{Solubility=A}

0.05 0.97 2.87 96

[2] {Anion CPK Area Ų>57,Anion HBD Count=0,Anion HBA Count=0} =>

{Solubility=A}

0.05 0.97 2.87 96

[3] {Anion HBD Count=0,Cation Polarizability>72} =>

{Solubility=A}

0.08 0.91 2.71 150

[4] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>

{Solubility=A}

0.08 0.91 2.71 150

[5] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>

{Solubility=A}

0.08 0.91 2.71 150

[6] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>

{Solubility=A}

0.08 0.91 2.71 150

[7] {Anion HBD Count=0,Cation CPK Area Ų>420} =>

{Solubility=A}

0.11 0.87 2.58 214

[8] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =>

{Solubility=A}

0.11 0.87 2.58 214

[9] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =>

{Solubility=A}

0.11 0.87 2.58 214

[10] {Cation Polarizability>72} =

>{Solubility=A

}0.09 0.86 2.56 171

[11] {Cation CPK Area Ų>420,Cation Polarizability>72} =

>{Solubility=A

}0.09 0.86 2.56 171

[12] {Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.86 2.56 171

[13] {Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.09 0.86 2.56 171

[14] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.86 2.56 171

[15] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.09 0.86 2.56 171

[16] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.86 2.56 171

[17] {Cation CPK Area Ų>420} =

>{Solubility=A

}0.13 0.80 2.38 239

[18] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =

>{Solubility=A

}0.13 0.80 2.38 239

[19] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

}0.13 0.80 2.38 239

[20] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.13 0.80 2.38 239

[21] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.78 2.32 122

[22] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.78 2.32 122

[23] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.78 2.32 122

[24] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.78 2.32 122

[25] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =

>{Solubility=A

}0.07 0.77 2.28 127

[26] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.07 0.77 2.28 127

[27] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.07 0.77 2.28 127

[28] {Anion CPK Area Ų>300} =

>{Solubility=A

}0.07 0.72 2.12 138

[29] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =

>{Solubility=A

}0.07 0.72 2.12 138

[30] {Anion CPK Area Ų>300,Anion HBD Count=0} =

>{Solubility=A

}0.07 0.72 2.12 138

[31] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.07 0.72 2.12 138

[32] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.70 2.07 180

[33] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.70 2.07 180

[34] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.70 2.07 180

[35] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.10 0.68 2.03 186

[36] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.10 0.68 2.03 186

[37] {Anion CPK Area Ų>57} =

>{Solubility=A

}0.11 0.63 1.87 200

[38] {Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.11 0.63 1.87 200

[39] {Anion HBD Count=0,65<Cation Polarizability<72} =

>{Solubility=A

}0.08 0.60 1.77 147

[40] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBA.Count=2} =

>{Solubility=A

}0.08 0.60 1.77 147

[41 {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBD.Count=0} = {Solubility=A 0.08 0.60 1.77 147

SM-33

Page 34: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

] > }[42] {Anion HBA Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.12 0.60 1.77 221

[43] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.12 0.60 1.77 221

[44] {Anion HBA Count=0} =

>{Solubility=A

}0.13 0.60 1.77 239

[45] {Anion HBD Count=0,Anion HBA Count=0} =

>{Solubility=A

}0.13 0.60 1.77 239

[46] {Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.59 1.75 213

[47] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.59 1.75 213

[48] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.59 1.75 213

[49] {65<Cation Polarizability<72} =

>{Solubility=A

}0.08 0.52 1.53 152

[50] {65<Cation Polarizability<72,Cation.HBA.Count=2} =

>{Solubility=A

}0.08 0.52 1.53 152

[51] {65<Cation Polarizability<72,Cation.HBD.Count=0} =

>{Solubility=A

}0.08 0.52 1.53 152

[52] {65<Cation Polarizability<72,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.08 0.52 1.53 152

SM-34

Page 35: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Solubility i-butene

Lhs rhs support confidence lift coun

t

[1] {Cation CPK Area Ų>420,65<Cation Polarizability<72} =>

{Solubility=A}

0.05 0.93 2.70 92

[2] {Cation CPK Area Ų>420,65<Cation Polarizability<72,Cation.HBA.Count=2} =>

{Solubility=A}

0.05 0.93 2.70 92

[3] {Cation CPK Area Ų>420,65<Cation Polarizability<72,Cation.HBD.Count=0} =>

{Solubility=A}

0.05 0.93 2.70 92

[4] {Anion HBD Count=0,Cation CPK Area Ų>420} =>

{Solubility=A}

0.12 0.92 2.67 226

[5] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =>

{Solubility=A}

0.12 0.92 2.67 226

[6] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =>

{Solubility=A}

0.12 0.92 2.67 226

[7] {Anion HBD Count=0,Cation Polarizability>72} =>

{Solubility=A}

0.08 0.88 2.57 145

[8] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>

{Solubility=A}

0.08 0.88 2.57 145

[9] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>

{Solubility=A}

0.08 0.88 2.57 145

[10] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.08 0.88 2.57 145

[11] {Cation CPK Area Ų>420} =

>{Solubility=A

}0.14 0.86 2.49 254

[12] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =

>{Solubility=A

}0.14 0.86 2.49 254

[13] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =

>{Solubility=A

}0.14 0.86 2.49 254

[14] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.14 0.86 2.49 254

[15] {Cation Polarizability>72} =

>{Solubility=A

}0.09 0.82 2.38 162

[16] {Cation CPK Area Ų>420,Cation Polarizability>72} =

>{Solubility=A

}0.09 0.82 2.38 162

[17] {Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.82 2.38 162

[18] {Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.09 0.82 2.38 162

[19] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.82 2.38 162

[20] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =

>{Solubility=A

}0.09 0.82 2.38 162

[21] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.82 2.38 162

[22] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.77 2.23 119

[23] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.77 2.23 119

[24] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.77 2.23 119

[25] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.07 0.77 2.23 119

[26] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =

>{Solubility=A

}0.07 0.74 2.16 122

[27] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.07 0.74 2.16 122

[28] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.07 0.74 2.16 122

[29] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.70 2.03 177

[30] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.70 2.03 177

[31] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.70 2.03 177

[32] {Anion HBD Count=0,65<Cation Polarizability<72} =

>{Solubility=A

}0.09 0.69 2.01 170

[33] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBA.Count=2} =

>{Solubility=A

}0.09 0.69 2.01 170

[34] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBD.Count=0} =

>{Solubility=A

}0.09 0.69 2.01 170

[35] {Anion CPK Area Ų>300} =

>{Solubility=A

}0.07 0.69 2.00 132

[36] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =

>{Solubility=A

}0.07 0.69 2.00 132

[37] {Anion CPK Area Ų>300,Anion HBD Count=0} =

>{Solubility=A

}0.07 0.69 2.00 132

[38] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.07 0.69 2.00 132

[39] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Solubility=A

}0.10 0.68 1.98 181

[40] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.10 0.68 1.98 181

[41 {Anion CPK Area Ų>57} = {Solubility=A 0.11 0.63 1.82 193

SM-35

Page 36: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

] > }[42] {Anion CPK Area Ų>57,Anion HBD Count=0} =

>{Solubility=A

}0.11 0.63 1.82 193

[43] {65<Cation Polarizability<72} =

>{Solubility=A

}0.10 0.62 1.80 182

[44] {65<Cation Polarizability<72,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.62 1.80 182

[45] {65<Cation Polarizability<72,Cation.HBD.Count=0} =

>{Solubility=A

}0.10 0.62 1.80 182

[46] {65<Cation Polarizability<72,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.10 0.62 1.80 182

[47] {Anion HBA Count=0} =

>{Solubility=A

}0.12 0.59 1.72 215

[48] {Anion HBD Count=0,Anion HBA Count=0} =

>{Solubility=A

}0.12 0.59 1.72 215

[49] {Anion HBA Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.59 1.71 200

[50] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =

>{Solubility=A

}0.11 0.59 1.71 200

[51] {Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.59 1.70 194

[52] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.59 1.70 194

[53] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Solubility=A

}0.11 0.59 1.70 194

SM-36

Page 37: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Selectivity 13BD/1B

Lhs rhs support confidence lift count[1] {Cation.HBD.Count=2} => {Selectivity=A} 0.10 0.95 2.77 92[2] {Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92[3] {Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92[4] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2} => {Selectivity=A} 0.10 0.95 2.77 92[5] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} => {Selectivity=A} 0.10 0.95 2.77 92[6] {220<Cation CPK Area Ų<230,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92[7] {54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92

[8] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92

[9] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92

[10] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} => {Selectivity=A} 0.10 0.95 2.77 92

[11] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92

[12] {Anion HBD Count=0,Cation.HBD.Count=2} => {Selectivity=A} 0.08 0.94 2.74 75[13] {Anion HBD Count=0,Cation.HBA.Count=4} => {Selectivity=A} 0.08 0.94 2.74 75[14] {Anion HBD Count=0,Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A} 0.08 0.94 2.74 75

[15] {Anion HBD Count=0,220<Cation CPK Area Ų<230,Cation.HBD.Count=2} => {Selectivity=A} 0.08 0.94 2.74 75

[16] {Anion HBD Count=0,54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} => {Selectivity=A} 0.08 0.94 2.74 75

[17] {Anion HBD Count=0,220<Cation CPK Area Ų<230,Cation.HBA.Count=4} => {Selectivity=A} 0.08 0.94 2.74 75

[18] {Anion HBD Count=0,54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} => {Selectivity=A} 0.08 0.94 2.74 75

[19] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65} => {Selectivity=A} 0.06 0.64 1.89 58[20] {50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} => {Selectivity=A} 0.06 0.64 1.89 58[21] {Cation CPK Area Ų>4200,Cation.HBA.Count=3} => {Selectivity=A} 0.06 0.64 1.89 58

[22] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} => {Selectivity=A} 0.06 0.64 1.89 58

[23] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} => {Selectivity=A} 0.06 0.64 1.89 58

[24] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0,Cation.HBA.Count=3} => {Selectivity=A} 0.06 0.64 1.89 58

[25] {Cation CPK Area Ų>4200,Cation.HBD.Count=0,Cation.HBA.Count=3} => {Selectivity=A} 0.06 0.64 1.89 58[26] {100<Anion CPK Area Ų<125,Anion HBA Count=0} => {Selectivity=A} 0.07 0.63 1.84 68

[27] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Anion HBA Count=0} => {Selectivity=A} 0.07 0.63 1.84 68

[28] {100<Anion CPK Area Ų<125,Anion HBA Count=0,Cation.HBD.Count=0} => {Selectivity=A} 0.05 0.61 1.80 51

[29] {220<Cation CPK Area Ų<230} => {Selectivity=A} 0.10 0.60 1.76 92[30] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9} => {Selectivity=A} 0.10 0.60 1.76 92[31] {Anion HBD Count=0,220<Cation CPK Area Ų<230} => {Selectivity=A} 0.08 0.56 1.64 75

[32] {Anion HBD Count=0,220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9} => {Selectivity=A} 0.08 0.56 1.64 75

[33] {Anion HBD Count=0,Cation CPK Area Ų>4200} => {Selectivity=A} 0.10 0.55 1.61 90[34] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} => {Selectivity=A} 0.10 0.55 1.61 90[35] {Cation CPK Area Ų>4200} => {Selectivity=A} 0.11 0.54 1.57 105[36] {Cation CPK Area Ų>4200,Cation.HBD.Count=0} => {Selectivity=A} 0.11 0.54 1.57 105[37] {50.2<Cation Polarizability<51.65} => {Selectivity=A} 0.08 0.53 1.55 70[38] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} => {Selectivity=A} 0.08 0.53 1.55 70[39] {Cation.HBD.Count=0,Cation.HBA.Count=3} => {Selectivity=A} 0.07 0.52 1.53 68[40] {Anion HBD Count=0,50.2<Cation Polarizability<51.65} => {Selectivity=A} 0.06 0.52 1.53 57

[41] {Anion HBD Count=0,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} => {Selectivity=A} 0.06 0.52 1.53 57

SM-37

Page 38: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued

Selectivity 13BD/B

lhs rhs support

confidence lift count

[1] {Cation.HBA.Count=4} =>

{Selectivity=A}

0.05 0.81 2.39 76

[2] {Cation.HBD.Count=2} =>

{Selectivity=A}

0.05 0.81 2.39 76

[3] {Cation.HBD.Count=2,Cation.HBA.Count=4} =>

{Selectivity=A}

0.05 0.81 2.39 76

[4] {220<Cation CPK Area Ų<230,Cation.HBA.Count=4} =>

{Selectivity=A}

0.05 0.81 2.39 76

[5] {54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} =>

{Selectivity=A}

0.05 0.81 2.39 76

[6] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2} =>

{Selectivity=A}

0.05 0.81 2.39 76

[7] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} =>

{Selectivity=A}

0.05 0.81 2.39 76

[8] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2,Cation.HBA.Count=4} =>

{Selectivity=A}

0.05 0.81 2.39 76

[9] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2,Cation.HBA.Count=4} =>

{Selectivity=A}

0.05 0.81 2.39 76

[10]

{220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBA.Count=4}

=>

{Selectivity=A}

0.05 0.81 2.39 76

[11]

{220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBD.Count=2}

=>

{Selectivity=A}

0.05 0.81 2.39 76

[12] {Cation Polarizability>720} =

>{Selectivity=A

}0.06 0.60 1.76 89

[13] {Cation CPK Area Ų>4200,Cation Polarizability>720} =

>{Selectivity=A

}0.06 0.60 1.76 89

[14] {Cation Polarizability>720,Cation.HBA.Count=2} =

>{Selectivity=A

}0.06 0.60 1.76 89

[15] {Cation Polarizability>720,Cation.HBD.Count=0} =

>{Selectivity=A

}0.06 0.60 1.76 89

[16] {Cation CPK Area Ų>4200,Cation.HBA.Count=2} =

>{Selectivity=A

}0.06 0.60 1.76 89

[17] {Cation CPK Area Ų>4200,Cation Polarizability>720,Cation.HBA.Count=2} =

>{Selectivity=A

}0.06 0.60 1.76 89

[18] {Cation CPK Area Ų>4200,Cation Polarizability>720,Cation.HBD.Count=0} =

>{Selectivity=A

}0.06 0.60 1.76 89

[19] {Cation Polarizability>720,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.06 0.60 1.76 89

[20] {Cation CPK Area Ų>4200,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.06 0.60 1.76 89

[21] {Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.08 0.58 1.72 121

[22] {Cation CPK Area Ų>4200,Cation.HBD.Count=0} =

>{Selectivity=A

}0.08 0.58 1.72 121

[23] {150<Anion CPK Area Ų<175,Anion HBD Count=1} =

>{Selectivity=A

}0.05 0.57 1.68 79

[24] {150<Anion CPK Area Ų<175,49<Anion CPK Area Ų<51,Anion HBD Count=1} =

>{Selectivity=A

}0.05 0.57 1.68 79

[25] {75<Anion CPK Area Ų<100,43<Anion CPK Area Ų<44} =

>{Selectivity=A

}0.07 0.56 1.65 109

[26] {75<Anion CPK Area Ų<100,43<Anion CPK Area Ų<44,Cation.HBD.Count=0} =

>{Selectivity=A

}0.06 0.56 1.64 86

[27] {75<Anion CPK Area Ų<100} =

>{Selectivity=A

}0.09 0.52 1.55 143

[28] {49<Anion CPK Area Ų<51,Anion HBD Count=1} =

>{Selectivity=A

}0.05 0.52 1.54 80

[29] {Anion HBD Count=0,Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.06 0.52 1.54 83

[30] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} =

>{Selectivity=A

}0.06 0.52 1.54 83

[31] {75<Anion CPK Area Ų<100,Cation.HBD.Count=0} =

>{Selectivity=A

}0.07 0.52 1.53 112

[32] {Anion HBD Count=1} =

>{Selectivity=A

}0.10 0.51 1.50 155

SM-38

Page 39: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Selectivity 13BD/C2B

lhs rhs support

confidence lift coun

t

[1] {Anion CPK Area Ų>300} =>

{Selectivity=A}

0.11 0.86 2.36 25

[2] {Anion CPK Area Ų>57} =>

{Selectivity=A}

0.11 0.86 2.36 25

[3] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =>

{Selectivity=A}

0.11 0.86 2.36 25

[4] {Anion CPK Area Ų>300,Anion HBA Count=0} =>

{Selectivity=A}

0.11 0.86 2.36 25

[5] {Anion CPK Area Ų>300,Anion HBD Count=0} =>

{Selectivity=A}

0.11 0.86 2.36 25

[6] {Anion CPK Area Ų>57,Anion HBA Count=0} =>

{Selectivity=A}

0.11 0.86 2.36 25

[7] {Anion CPK Area Ų>57,Anion HBD Count=0} =>

{Selectivity=A}

0.11 0.86 2.36 25

[8] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBA Count=0} =>

{Selectivity=A}

0.11 0.86 2.36 25

[9] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =>

{Selectivity=A}

0.11 0.86 2.36 25

[10] {Anion CPK Area Ų>300,Anion HBD Count=0,Anion HBA Count=0} =

>{Selectivity=A

}0.11 0.86 2.36 25

[11] {Anion CPK Area Ų>57,Anion HBD Count=0,Anion HBA Count=0} =

>{Selectivity=A

}0.11 0.86 2.36 25

[12] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =

>{Selectivity=A

}0.09 0.83 2.28 20

[13] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Selectivity=A

}0.09 0.83 2.28 20

[14] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =

>{Selectivity=A

}0.09 0.83 2.28 20

[15] {Anion CPK Area Ų>300,Anion HBA Count=0,Cation.HBD.Count=0} =

>{Selectivity=A

}0.09 0.83 2.28 20

[16] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Selectivity=A

}0.09 0.83 2.28 20

[17] {Anion CPK Area Ų>57,Anion HBA Count=0,Cation.HBD.Count=0} =

>{Selectivity=A

}0.09 0.83 2.28 20

[18] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Selectivity=A

}0.09 0.83 2.28 20

[19] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =

>{Selectivity=A

}0.08 0.82 2.24 18

[20] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Selectivity=A

}0.08 0.82 2.24 18

[21] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =

>{Selectivity=A

}0.08 0.82 2.24 18

[22] {Anion CPK Area Ų>300,Anion HBA Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.08 0.82 2.24 18

[23] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.08 0.82 2.24 18

[24] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.08 0.82 2.24 18

[25] {Anion CPK Area Ų>57,Anion HBA Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.08 0.82 2.24 18

[26] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.08 0.82 2.24 18

[27] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.08 0.82 2.24 18

[28] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.07 0.76 2.09 16

[29] {100<Anion CPK Area Ų<125,Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.07 0.73 1.99 16

[30] {100<Anion CPK Area Ų<125,Cation CPK Area Ų>4200,Cation.HBD.Count=0} =

>{Selectivity=A

}0.07 0.73 1.99 16

[31] {Anion HBD Count=0,Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65} =

>{Selectivity=A

}0.10 0.72 1.99 21

[32] {Anion HBD Count=0,50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} =

>{Selectivity=A

}0.10 0.72 1.99 21

[33] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBA.Count=3} =

>{Selectivity=A

}0.10 0.72 1.99 21

[34] {Anion HBA Count=0,50.2<Cation Polarizability<51.65} =

>{Selectivity=A

}0.05 0.67 1.83 12

[35] {Anion HBA Count=0,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =

>{Selectivity=A

}0.05 0.67 1.83 12

[36] {Anion HBD Count=0,Anion HBA Count=0,50.2<Cation Polarizability<51.65} =

>{Selectivity=A

}0.05 0.67 1.83 12

[37] {Anion HBD Count=0,50.2<Cation Polarizability<51.65} =

>{Selectivity=A

}0.11 0.63 1.73 24

[38] {Anion HBD Count=0,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =

>{Selectivity=A

}0.11 0.63 1.73 24

[39] {Anion HBD Count=0,Cation.HBD.Count=0,Cation.HBA.Count=3} =

>{Selectivity=A

}0.10 0.63 1.72 22

[40] {Anion HBA Count=0,Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.10 0.60 1.64 21

[41 {Anion HBA Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} = {Selectivity=A 0.10 0.60 1.64 21

SM-39

Page 40: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

] > }[42] {Anion HBD Count=0,Anion HBA Count=0,Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.10 0.60 1.64 21

[43] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65} =

>{Selectivity=A

}0.10 0.58 1.60 21

[44] {50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} =

>{Selectivity=A

}0.10 0.58 1.60 21

[45] {Cation CPK Area Ų>4200,Cation.HBA.Count=3} =

>{Selectivity=A

}0.10 0.58 1.60 21

[46] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} =

>{Selectivity=A

}0.10 0.58 1.60 21

[47] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =

>{Selectivity=A

}0.10 0.58 1.60 21

[48] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0,Cation.HBA.Count=3} =

>{Selectivity=A

}0.10 0.58 1.60 21

[49] {Cation CPK Area Ų>4200,Cation.HBD.Count=0,Cation.HBA.Count=3} =

>{Selectivity=A

}0.10 0.58 1.60 21

[50] {Anion HBD Count=0,Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.17 0.56 1.54 37

[51] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} =

>{Selectivity=A

}0.17 0.56 1.54 37

SM-40

Page 41: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Selectivity 13BD/T2B

lhs rhs support

confidence lift coun

t

[1] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65} =>

{Selectivity=A}

0.06 0.79 2.32 72

[2] {50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} =>

{Selectivity=A}

0.06 0.79 2.32 72

[3] {Cation CPK Area Ų>4200,Cation.HBA.Count=3} =>

{Selectivity=A}

0.06 0.79 2.32 72

[4] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} =>

{Selectivity=A}

0.06 0.79 2.32 72

[5] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =>

{Selectivity=A}

0.06 0.79 2.32 72

[6] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0,Cation.HBA.Count=3} =>

{Selectivity=A}

0.06 0.79 2.32 72

[7] {Cation CPK Area Ų>4200,Cation.HBD.Count=0,Cation.HBA.Count=3} =>

{Selectivity=A}

0.06 0.79 2.32 72

[8] {100<Anion CPK Area Ų<125,Anion HBA Count=0} =>

{Selectivity=A}

0.07 0.70 2.05 88

[9] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Anion HBA Count=0} =>

{Selectivity=A}

0.07 0.70 2.05 88

[10] {100<Anion CPK Area Ų<125,Anion HBA Count=0,Cation.HBD.Count=0} =

>{Selectivity=A

}0.05 0.66 1.95 67

[11] {50.2<Cation Polarizability<51.65} =

>{Selectivity=A

}0.07 0.63 1.84 91

[12] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =

>{Selectivity=A

}0.07 0.63 1.84 91

[13] {Cation.HBD.Count=0,Cation.HBA.Count=3} =

>{Selectivity=A

}0.07 0.62 1.83 91

[14] {Anion HBD Count=0,Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.09 0.62 1.81 111

[15] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} =

>{Selectivity=A

}0.09 0.62 1.81 111

[16] {Anion HBA Count=0} =

>{Selectivity=A

}0.15 0.61 1.80 197

[17] {Anion HBD Count=0,Anion HBA Count=0} =

>{Selectivity=A

}0.15 0.61 1.80 197

[18] {Anion HBD Count=0,50.2<Cation Polarizability<51.65} =

>{Selectivity=A

}0.06 0.61 1.80 74

[19] {Anion HBD Count=0,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =

>{Selectivity=A

}0.06 0.61 1.80 74

[20] {Anion HBD Count=0,Cation.HBD.Count=0,Cation.HBA.Count=3} =

>{Selectivity=A

}0.06 0.61 1.80 74

[21] {Anion HBA Count=0,Cation.HBD.Count=0} =

>{Selectivity=A

}0.12 0.61 1.79 155

[22] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =

>{Selectivity=A

}0.12 0.61 1.79 155

[23] {Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.10 0.60 1.77 133

[24] {Cation CPK Area Ų>4200,Cation.HBD.Count=0} =

>{Selectivity=A

}0.10 0.60 1.77 133

[25] {100<Anion CPK Area Ų<125,45<Anion CPK Area Ų<47,Anion HBD Count=0} =

>{Selectivity=A

}0.06 0.60 1.75 72

[26] {Anion HBA Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.10 0.58 1.69 129

[27] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.10 0.58 1.69 129

[28] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.10 0.58 1.69 129

[29] {47<Anion CPK Area Ų<49,Anion HBA Count=0} =

>{Selectivity=A

}0.05 0.57 1.66 69

[30] {125<Anion CPK Area Ų<150,Anion HBA Count=0} =

>{Selectivity=A

}0.05 0.57 1.66 69

[31] {47<Anion CPK Area Ų<49,Anion HBD Count=0,Anion HBA Count=0} =

>{Selectivity=A

}0.05 0.57 1.66 69

[32] {125<Anion CPK Area Ų<150,Anion HBD Count=0,Anion HBA Count=0} =

>{Selectivity=A

}0.05 0.57 1.66 69

[33] {100<Anion CPK Area Ų<125,Anion HBD Count=0} =

>{Selectivity=A

}0.10 0.56 1.63 135

[34] {45<Anion CPK Area Ų<47,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Selectivity=A

}0.06 0.55 1.63 72

[35] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Cation.HBD.Count=0} =

>{Selectivity=A

}0.08 0.55 1.61 105

[36] {43<Anion CPK Area Ų<44,Anion HBD Count=0} =

>{Selectivity=A

}0.06 0.55 1.61 73

[37] {45<Anion CPK Area Ų<47,Anion HBD Count=0} =

>{Selectivity=A

}0.07 0.55 1.61 91

[38] {100<Anion CPK Area Ų<125,45<Anion CPK Area Ų<47} =

>{Selectivity=A

}0.06 0.52 1.53 77

[39] {100<Anion CPK Area Ų<125} =

>{Selectivity=A

}0.11 0.52 1.52 140

[40 {75<Anion CPK Area Ų<100,Anion HBD Count=0} = {Selectivity=A 0.06 0.52 1.52 73

SM-41

Page 42: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

] > }[41] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Cation.HBA.Count=2} =

>{Selectivity=A

}0.07 0.52 1.51 87

[42] {100<Anion CPK Area Ų<125,Cation.HBD.Count=0} =

>{Selectivity=A

}0.08 0.51 1.51 109

SM-42

Page 43: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Selectivity 13BD/iso-butane

lhs rhs support confidence lift coun

t

[1] {Cation.HBD.Count=2} =>

{Selectivity=A}

0.06 0.97 2.69 95

[2] {Cation.HBA.Count=4} =>

{Selectivity=A}

0.06 0.97 2.69 95

[3] {Cation.HBD.Count=2,Cation.HBA.Count=4} =>

{Selectivity=A}

0.06 0.97 2.69 95

[4] {350<Cation CPK Area Ų<420,Cation.HBD.Count=2} =>

{Selectivity=A}

0.06 0.97 2.69 95

[5] {350<Cation CPK Area Ų<420,Cation.HBA.Count=4} =>

{Selectivity=A}

0.06 0.97 2.69 95

[6] {350<Cation CPK Area Ų<420,Cation.HBD.Count=2,Cation.HBA.Count=4} =>

{Selectivity=A}

0.06 0.97 2.69 95

[7] {Anion HBD Count=0,Cation.HBD.Count=2} =>

{Selectivity=A}

0.05 0.96 2.67 78

[8] {Anion HBD Count=0,Cation.HBA.Count=4} =>

{Selectivity=A}

0.05 0.96 2.67 78

[9] {Anion HBD Count=0,Cation.HBD.Count=2,Cation.HBA.Count=4} =>

{Selectivity=A}

0.05 0.96 2.67 78

[10] {Anion HBD Count=0,350<Cation CPK Area Ų<420,Cation.HBD.Count=2} =

>{Selectivity=A

}0.05 0.96 2.67 78

[11] {Anion HBD Count=0,350<Cation CPK Area Ų<420,Cation.HBA.Count=4} =

>{Selectivity=A

}0.05 0.96 2.67 78

[12] {Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.10 0.61 1.69 151

[13] {Cation CPK Area Ų>4200,Cation.HBD.Count=0} =

>{Selectivity=A

}0.10 0.61 1.69 151

[14] {Anion HBD Count=0,Cation CPK Area Ų>4200} =

>{Selectivity=A

}0.08 0.59 1.65 117

[15] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} =

>{Selectivity=A

}0.08 0.59 1.65 117

[16] {Cation.HBD.Count=0,Cation.HBA.Count=3} =

>{Selectivity=A

}0.06 0.56 1.54 88

[17] {Anion HBD Count=0,350<Cation CPK Area Ų<420} =

>{Selectivity=A

}0.06 0.55 1.53 88

SM-43

Page 44: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.1. Continued Selectivity 13BD/iso-butene

lhs rhs support confidence lift count

[1] {Cation.HBA.Count=4} => {Selectivity=A}

0.06 0.98 2.81 96

[2] {Cation.HBD.Count=2} => {Selectivity=A}

0.06 0.98 2.81 96

[3] {Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A}

0.06 0.98 2.81 96

[4] {220<Cation CPK Area Ų<230,Cation.HBA.Count=4} => {Selectivity=A}

0.06 0.98 2.81 96

[5] {54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} => {Selectivity=A}

0.06 0.98 2.81 96

[6] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2} => {Selectivity=A}

0.06 0.98 2.81 96

[7] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} => {Selectivity=A}

0.06 0.98 2.81 96

[8] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A}

0.06 0.98 2.81 96

[9] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A}

0.06 0.98 2.81 96

[10] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} => {Selectivity=A

}0.06 0.98 2.81 96

[11] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} => {Selectivity=A

}0.06 0.98 2.81 96

[12] {100<Anion CPK Area Ų<125,Anion HBA Count=0} => {Selectivity=A}

0.05 0.71 2.03 89

[13] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Anion HBA Count=0} => {Selectivity=A}

0.05 0.71 2.03 89

[14] {Anion HBD Count=0,50.2<Cation Polarizability<51.65} => {Selectivity=A}

0.05 0.68 1.94 90

[15] {Anion HBD Count=0,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} => {Selectivity=A}

0.05 0.68 1.94 90

[16] {50.2<Cation Polarizability<51.65} => {Selectivity=A}

0.07 0.65 1.87 108

[17] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} => {Selectivity=A}

0.07 0.65 1.87 108

[18] {Anion HBD Count=0,Cation.HBD.Count=0,Cation.HBA.Count=3} => {Selectivity=A}

0.05 0.65 1.86 87

[19] {Anion HBD Count=0,Cation CPK Area Ų>4200} => {Selectivity=A}

0.08 0.64 1.83 135

[20] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} => {Selectivity=A}

0.08 0.64 1.83 135

[21] {Cation CPK Area Ų>4200} => {Selectivity=A}

0.10 0.63 1.80 163

[22] {Cation CPK Area Ų>4200,Cation.HBD.Count=0} => {Selectivity=A}

0.10 0.63 1.80 163

[23] {Cation.HBD.Count=0,Cation.HBA.Count=3} => {Selectivity=A}

0.06 0.62 1.78 104

[24] {Anion HBA Count=0} => {Selectivity=A}

0.13 0.60 1.71 209

[25] {Anion HBD Count=0,Anion HBA Count=0} => {Selectivity=A}

0.13 0.60 1.71 209

[26] {45<Anion CPK Area Ų<47,Anion HBD Count=0} => {Selectivity=A}

0.06 0.59 1.68 103

[27] {100<Anion CPK Area Ų<125,Anion HBD Count=0} => {Selectivity=A}

0.09 0.58 1.67 150

[28] {43<Anion CPK Area Ų<44,Anion HBD Count=0} => {Selectivity=A}

0.05 0.57 1.63 85

[29] {Anion HBA Count=0,Cation.HBD.Count=0} => {Selectivity=A}

0.09 0.57 1.62 155

[30] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} => {Selectivity=A}

0.09 0.57 1.62 155

[31] {Anion HBD Count=0,220<Cation CPK Area Ų<230} => {Selectivity=A}

0.06 0.56 1.61 99

[32] {Anion HBD Count=0,220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9} => {Selectivity=A

}0.06 0.56 1.61 99

[33] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Cation.HBD.Count=0} => {Selectivity=A}

0.07 0.55 1.58 112

[34] {Anion HBA Count=0,Cation.HBA.Count=2} => {Selectivity=A}

0.08 0.53 1.52 128

[35] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} => {Selectivity=A}

0.08 0.53 1.52 128

[36] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} => {Selectivity=A}

0.08 0.53 1.52 128

[37] {100<Anion CPK Area Ų<125} => {Selectivity=A}

0.10 0.53 1.52 158

[38] {220<Cation CPK Area Ų<230} => {Selectivity=A}

0.07 0.53 1.51 116

[39] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9} => {Selectivity=A}

0.07 0.53 1.51 116

SM-44

Page 45: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.2 The Solubulity/Selectivity Class Distribution of Anions and Cations for All Datasets

SOLUBILITY SELECTIVITY 13BD OVER13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-butene

Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count**[A1] 0.67 2 0.98 2 0.92 4 0.72 2 0.50 1 0.81 3 0.79 3 0.55 3 0.37 2 0.56 4 0.61 4 0.92 7 0.72 6[A1] 1.37 4 1.05 2 0.94 4 1.25 3 1.52 3 0.87 3 0.85 3 0.61 3 2.16 11 1.95 13 1.54 9 1.42 9 1.74 13[A1] 0.97 3 0.97 2 1.13 5 1.06 3 0.99 2 1.30 5 1.35 5 1.78 10 0.55 3 0.56 4 0.92 6 0.71 5 0.61 5[A2] 0.37 2 0.42 2 0.70 4 0.51 3 0.50 2 0.47 3 0.46 3 1.47 1 0.47 3 - - - - 0.35 2 0.41 2[A2] 1.35 7 0.90 4 0.90 5 0.98 5 1.01 4 1.01 6 1.32 8 1.63 1 1.82 11 1.26 2 1.62 2 0.83 4 0.46 2[A2] 1.28 7 1.66 8 1.39 8 1.50 9 1.49 6 1.50 10 1.25 8 - - 0.77 5 1.75 3 1.45 2 1.85 10 2.10 10[A3] 0.39 3 0.52 3 0.66 6 0.55 4 0.60 3 0.47 4 0.47 4 1.47 1 - - - - - - 0.35 1 0.41 1[A3] 1.34 10 1.11 6 0.79 7 1.27 8 1.01 5 1.28 10 1.38 11 - - 1.35 6 3.15 2 1.62 1 0.41 1 0.46 1[A3] 1.27 10 1.37 8 1.53 14 1.21 9 1.39 7 1.26 11 1.19 10 1.42 1 1.66 8 - - 1.45 1 2.22 6 2.10 5[A4] 0.43 3 0.45 2 0.66 4 0.54 3 0.60 2 0.47 3 0.61 4 0.49 1 0.31 2 0.31 2 0.34 2 0.48 4 0.25 2[A4] 1.47 10 0.97 4 1.02 6 0.83 4 1.21 4 1.01 6 0.82 5 0.54 1 1.82 11 0.50 3 0.38 2 1.73 12 1.81 13[A4] 1.11 8 1.57 7 1.31 8 1.59 9 1.19 4 1.50 10 1.56 10 1.90 4 0.92 6 2.15 14 2.22 13 0.90 7 1.02 8[A5] 0.67 2 0.98 2 0.92 4 0.72 2 0.50 1 0.81 3 0.79 3 0.46 3 0.16 1 0.80 6 0.55 4 1.58 12 0.96 8[A5] 1.37 4 1.05 2 0.94 4 0.83 2 1.52 3 0.87 3 0.85 3 1.37 8 1.99 12 1.58 11 2.01 13 0.63 4 1.60 12[A5] 0.97 3 0.97 2 1.13 5 1.42 4 0.99 2 1.30 5 1.35 5 1.20 8 0.92 6 0.66 5 0.55 4 0.71 5 0.49 4[A6] 0.21 1 0.23 1 0.92 4 0.41 2 - - 0.39 2 0.36 2 1.47 2 2.07 14 0.65 2 0.96 2 0.58 4 0.30 2[A6] 1.32 6 0.73 3 0.94 4 0.71 3 1.52 4 1.07 5 1.17 6 - - 0.47 3 0.35 1 - - 1.57 9 0.67 4[A6] 1.46 7 2.02 9 1.13 5 1.82 9 1.49 4 1.52 8 1.48 8 1.42 2 0.44 3 1.95 6 1.94 4 0.94 6 2.01 13[A7] 0.67 2 0.74 2 0.92 4 0.72 2 0.50 1 0.81 3 0.79 3 0.37 2 0.47 3 0.56 4 0.45 3 1.32 10 0.72 6[A7] 1.37 4 0.79 2 0.94 4 1.66 4 1.52 3 0.87 3 0.85 3 0.81 4 1.66 10 1.95 13 1.36 8 0.95 6 1.74 13[A7] 0.97 3 1.46 4 1.13 5 0.71 2 0.99 2 1.30 5 1.35 5 1.78 10 0.92 6 0.56 4 1.22 8 0.71 5 0.61 5[A8] 0.64 3 0.74 2 0.85 4 0.96 3 0.75 2 0.99 4 0.79 3 0.46 3 0.15 1 0.80 6 0.58 4 1.69 14 1.32 11[A8] 1.10 5 1.18 3 0.88 4 1.11 3 0.76 2 1.07 4 1.42 5 1.54 9 1.89 12 1.58 11 2.11 13 0.72 5 1.20 9[A8] 1.25 6 1.09 3 1.26 6 0.94 3 1.49 4 0.95 4 0.81 3 1.05 7 1.02 7 0.66 5 0.44 3 0.52 4 0.49 4[A9] 0.60 5 0.27 2 0.92 4 0.58 5 0.30 2 0.55 5 0.65 6 1.47 1 1.92 15 1.47 1 - - 0.69 2 1.15 2[A9] 0.86 7 1.43 10 0.94 4 1.33 10 1.06 7 1.07 9 1.28 11 1.63 1 0.41 3 1.58 1 3.24 2 0.41 1 - -[A9] 1.52 13 1.32 10 1.13 5 1.13 10 1.64 11 1.38 13 1.10 10 - - 0.63 5 - - - - 1.85 5 1.77 3[A10] 0.16 1 0.20 1 0.69 3 0.28 2 0.21 1 0.24 2 0.35 3 1.47 1 1.80 14 - - - - 0.55 2 0.96 2[A10] 1.30 8 1.05 5 1.18 5 1.43 9 0.87 4 1.28 10 1.25 10 1.63 1 0.68 5 2.10 2 3.24 2 0.33 1 - -[A10] 1.54 10 1.75 9 1.13 5 1.35 10 1.91 9 1.49 13 1.43 12 - - 0.51 4 0.97 1 - - 2.07 7 1.96 4[A11] 1.47 1 - - 0.75 3 0.29 1 - - 0.23 1 0.39 2 1.47 1 1.67 13 - - - - 0.43 2 0.52 2[A11] 1.63 1 1.58 4 0.77 3 1.00 3 1.52 3 1.23 5 0.84 4 1.63 1 0.68 5 1.26 2 3.24 2 0.25 1 0.58 2[A11] - - 1.46 4 1.47 6 1.70 6 1.49 3 1.54 7 1.78 9 - - 0.63 5 1.75 3 - - 2.28 10 1.87 7[A12] 1.50 6 1.47 4 0.92 4 1.44 4 1.12 3 1.48 6 1.32 5 2.04 16 0.14 1 2.03 18 2.04 17 1.94 14 2.10 19[A12] 0.51 2 0.79 2 0.94 4 0.83 2 1.14 3 0.80 3 0.85 3 0.57 4 0.30 2 0.61 5 0.68 5 0.50 3 0.49 4[A12] 0.97 4 0.73 2 1.13 5 0.71 2 0.74 2 0.71 3 0.81 3 0.37 3 2.50 18 0.34 3 0.24 2 0.44 3 0.34 3[A13] 1.47 2 - - 0.60 2 0.29 1 - - 0.23 1 0.39 2 1.47 2 1.84 15 0.73 2 0.58 1 0.44 3 0.30 2[A13] - - 1.58 3 1.23 4 1.00 3 1.52 3 0.74 3 0.84 4 - - 0.66 5 - - 0.65 1 1.05 6 0.67 4[A13] 1.42 2 1.46 3 1.18 4 1.70 6 1.49 3 1.98 9 1.78 9 1.42 2 0.49 4 2.19 6 1.74 3 1.56 10 2.01 13[A14] 1.47 2 - - - - - - - - - - - - 1.47 2 1.89 16 0.84 2 0.96 2 0.53 4 0.29 2[A14] - - - - 1.53 4 - - - - 0.80 1 1.57 2 - - 0.63 5 - - - - 1.89 12 0.64 4[A14] 1.42 2 2.91 2 1.47 4 2.83 - 2.98 2 2.14 3 1.48 2 1.42 2 0.47 4 2.09 5 1.94 4 0.71 5 2.06 14

*The three values of lifts and counts given in the same box of columns represent the values for high, medium, and low solubility/selectivity classes of each anion or cation in descending order. For example in the red colored cell; the lift values of [A1] are 0.67, 1.37, and 0.97 for high, medium, and low 13BD solubility classes the corresponding count values of 2, 4, and 3 respectively. The cells marked with “-“ indicate that there is

no instance in corresponding class.

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Page 46: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER

13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count

[A15] 1.60 8 1.34 5 0.85 6 1.44 6 1.19 4 1.58 8 1.57 7 1.76 12 0.18 1 2.00 17 1.88 15 0.69 4 1.91 16[A15] 0.82 4 0.86 3 0.88 6 0.55 2 1.21 4 0.85 4 0.72 3 0.98 6 0.39 2 0.38 3 0.56 4 2.07 10 0.67 5[A15] 0.58 3 0.79 3 1.26 9 0.94 4 0.60 2 0.57 3 0.69 3 0.28 2 2.37 13 0.58 5 0.51 4 0.37 2 0.37 3[A16] 1.50 4 0.98 2 0.69 3 1.08 3 1.00 2 1.32 4 1.09 3 1.96 16 0.20 1 2.15 19 2.16 18 2.05 17 2.21 20[A16] 0.77 2 1.05 2 1.18 5 0.83 2 1.01 2 1.07 3 1.17 3 0.54 4 0.84 4 0.61 5 0.54 4 0.58 4 0.49 4[A16] 0.73 2 0.97 2 1.13 5 1.06 3 0.99 2 0.64 2 0.74 2 0.47 4 1.94 10 0.22 2 0.24 2 0.26 2 0.23 2[A17] 0.53 3 0.68 3 0.70 4 0.68 4 0.69 3 0.66 4 0.65 4 1.17 2 0.59 4 0.42 1 0.48 1 0.52 3 0.30 2[A17] 1.45 8 0.73 3 0.90 5 0.78 4 0.70 3 0.89 5 1.22 7 - - 1.42 9 1.35 3 0.54 1 1.24 6 0.67 4[A17] 1.03 6 1.57 7 1.39 8 1.50 9 1.60 7 1.43 9 1.15 7 1.71 3 1.02 7 1.25 3 1.94 4 1.30 7 2.01 13[A18] 0.75 2 0.59 1 0.75 3 0.96 2 - - 1.11 3 0.73 2 1.59 13 0.52 3 2.03 18 1.80 15 2.20 19 2.02 19[A18] 0.77 2 1.26 2 1.28 5 1.11 2 2.28 3 0.80 2 0.78 2 0.95 7 1.85 10 0.61 5 0.95 7 0.55 4 0.59 5[A18] 1.46 4 1.16 2 0.98 4 0.94 2 0.74 1 1.07 3 1.48 4 0.47 4 0.69 4 0.34 3 0.24 2 0.12 1 0.33 3[A19] 1.73 19 1.96 22 2.09 23 2.36 27 1.90 21 2.42 27 2.47 28 - - - - - - - - - - - -[A19] 1.03 11 0.96 10 0.93 10 0.50 5 0.92 10 0.58 6 0.38 4 - - - - - - - - 3.31 1 - -[A19] 0.27 3 0.09 1 - - 0.09 1 0.18 2 - - 0.09 1 - - - - - - - - - - 2.94 1[A20] 0.75 6 0.79 4 0.83 8 0.96 6 0.92 4 0.74 6 0.73 6 0.73 1 - - 0.20 1 - - 0.18 1 0.30 2[A20] 1.16 9 1.05 5 0.85 8 0.92 5 0.93 4 1.20 9 0.91 7 0.81 1 0.35 1 0.63 3 1.22 3 0.66 3 0.84 5[A20] 1.10 9 1.16 6 1.32 13 1.10 7 1.15 5 1.07 9 1.36 11 1.42 2 2.59 8 2.14 11 1.82 5 2.17 11 1.86 12[A21] 1.60 8 1.23 5 0.75 4 1.44 6 1.49 5 1.58 8 1.57 7 1.47 10 0.12 1 1.96 16 1.70 13 0.87 5 1.79 15[A21] 0.82 4 0.79 3 1.15 6 0.55 2 0.91 3 0.85 4 0.96 4 1.14 7 1.05 8 0.53 4 0.88 6 1.86 9 0.67 5[A21] 0.58 3 0.97 4 1.10 6 0.94 4 0.60 2 0.57 3 0.46 2 0.43 3 1.82 15 0.49 4 0.40 3 0.37 2 0.49 4[A22] 1.45 14 1.10 9 1.22 13 1.22 11 1.14 8 1.43 14 1.20 12 0.73 1 - - 0.23 1 - - 2.77 1 0.38 2[A22] 1.28 12 0.79 6 1.44 15 0.90 7 0.87 6 1.43 13 0.97 9 0.81 1 3.15 1 0.48 2 1.08 2 - - 0.64 3[A22] 0.30 3 1.09 9 0.37 4 0.87 8 0.99 7 0.20 2 0.82 8 1.42 2 - - 2.25 10 1.94 4 - - 1.96 10[A23] 1.38 6 1.31 4 0.82 6 1.31 5 1.49 4 1.59 7 1.45 6 1.47 10 0.98 1 2.08 17 1.83 14 1.31 8 1.79 15[A23] 1.19 5 1.40 4 0.84 6 0.91 3 1.14 3 1.23 5 0.78 3 1.14 7 - - 0.39 3 0.74 5 1.36 7 0.80 6[A23] 0.45 2 0.32 1 1.34 10 0.77 3 0.37 1 0.22 1 0.74 3 0.43 3 1.94 2 0.49 4 0.40 3 0.35 2 0.37 3[A24] 1.04 8 1.26 6 0.83 8 1.35 7 1.38 6 1.03 9 1.11 8 0.45 2 - - 0.31 2 0.18 1 0.28 1 0.57 4[A24] 0.80 6 1.13 5 0.95 9 1.11 5 1.17 5 0.74 6 0.75 5 0.75 3 3.15 1 1.66 10 1.01 5 0.66 2 1.60 10[A24] 1.14 9 0.62 3 1.22 12 0.57 3 0.46 2 1.21 11 1.13 8 1.75 8 - - 1.08 7 1.82 10 2.07 7 0.88 6[A25] 1.09 8 1.36 6 0.83 8 1.16 6 1.38 6 1.13 8 1.16 8 0.42 2 - - 0.46 3 0.17 1 0.52 3 0.65 5[A25] 0.84 6 0.73 3 1.06 10 1.11 5 0.70 3 0.91 6 0.63 4 0.70 3 3.15 1 1.66 10 1.33 7 1.03 5 1.75 12[A25] 1.06 8 0.90 4 1.12 11 0.76 4 0.92 4 0.95 7 1.19 8 1.83 9 - - 0.92 6 1.54 9 1.48 8 0.67 5[A26] 1.97 21 1.12 11 1.36 15 1.20 12 1.17 11 1.57 17 1.27 14 0.73 1 - - - - - - 0.40 1 0.30 2[A26] 0.77 8 1.09 10 1.39 15 1.38 12 0.98 9 1.20 12 1.37 14 0.81 1 2.91 1 0.57 2 0.65 1 - - 0.84 5[A26] 0.27 3 0.80 8 0.27 3 0.49 5 0.85 8 0.27 3 0.37 4 1.42 2 - - 2.39 9 2.33 4 2.54 6 1.86 12[A27] 1.00 3 0.49 1 0.69 3 0.72 2 - - 0.89 3 1.09 3 0.80 6 0.16 1 1.69 15 1.08 9 1.85 16 1.91 18[A27] 1.03 3 1.58 3 1.18 5 0.83 2 2.02 4 0.96 3 1.17 3 1.77 12 2.15 13 0.85 7 1.49 11 0.69 5 0.71 6[A27] 0.97 3 0.97 2 1.13 5 1.42 4 0.99 2 1.14 4 0.74 2 0.52 4 0.77 5 0.45 4 0.48 4 0.37 3 0.33 3[A28] 1.50 7 1.31 4 0.90 6 1.05 4 1.49 4 1.27 6 1.45 6 1.60 12 0.18 1 2.08 17 1.80 15 1.69 14 1.99 18[A28] 1.10 5 1.05 3 0.92 6 1.21 4 0.76 2 1.14 5 0.52 2 1.03 7 0.20 1 0.66 5 0.68 5 0.43 3 0.62 5[A28] 0.42 2 0.65 2 1.18 8 0.77 3 0.74 2 0.61 3 0.99 4 0.39 3 2.55 14 0.24 2 0.48 4 0.77 6 0.34 3

SM-46

Page 47: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER

13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count

[A29] 1.04 9 1.15 7 1.12 12 1.10 8 1.16 7 1.12 11 1.12 10 0.73 1 - - 0.37 1 - - 1.39 1 0.41 2[A29] 1.07 9 0.88 5 1.44 15 0.95 6 0.84 5 0.88 8 0.72 6 0.81 1 - - 0.79 2 1.30 2 - - 0.69 3[A29] 0.90 8 0.97 6 0.46 5 0.94 7 0.99 6 0.99 10 1.14 10 1.42 2 2.91 1 1.83 5 1.74 3 1.48 1 1.89 9[A30] 1.27 11 1.26 6 0.80 8 0.91 6 1.28 6 0.91 8 1.06 8 0.42 2 - - 0.31 2 0.18 1 0.46 3 0.62 5[A30] 0.83 7 1.13 5 1.02 10 1.05 6 1.08 5 0.86 7 0.85 6 0.70 3 0.35 1 1.66 10 0.81 4 2.02 11 1.67 12[A30] 0.90 8 0.62 3 1.18 12 1.04 7 0.64 3 1.21 11 1.08 8 1.83 9 2.59 8 1.08 7 2.00 11 0.66 4 0.77 6[A31] 0.95 6 0.92 5 0.75 3 0.69 5 1.00 5 0.67 5 0.79 6 1.47 1 1.84 15 0.98 1 1.44 1 0.35 2 0.96 2[A31] 1.14 7 0.79 4 1.02 4 0.95 6 0.81 4 0.87 6 1.14 8 - - 0.66 5 1.05 1 - - 0.41 2 0.53 1[A31] 0.92 6 1.27 7 1.23 5 1.35 10 1.19 6 1.43 11 1.08 8 1.42 1 0.49 4 0.97 1 1.45 1 2.22 12 1.47 3[A32] 0.40 2 0.37 1 0.92 4 0.48 2 - - 0.39 2 0.58 3 0.65 2 0.74 5 0.31 2 0.34 2 0.84 7 0.52 4[A32] 1.03 5 1.18 3 0.94 4 1.11 4 2.02 4 0.85 4 0.63 3 0.72 2 1.57 10 0.83 5 0.57 3 1.44 10 1.75 12[A32] 1.56 8 1.46 4 1.13 5 1.42 6 0.99 2 1.71 9 1.78 9 1.58 5 0.73 5 1.85 12 2.05 12 0.77 6 0.80 6[A33] 0.12 1 0.52 3 0.70 4 0.35 3 0.35 2 0.33 3 0.43 4 1.47 1 1.03 7 - - - - 1.11 2 1.15 2[A33] 1.19 10 1.48 8 0.90 5 1.60 12 1.07 6 1.42 12 1.39 12 1.63 1 1.26 8 1.58 1 1.62 1 - - - -[A33] 1.69 15 1.03 6 1.39 8 1.13 10 1.58 9 1.27 12 1.21 11 - - 0.73 5 1.46 1 1.45 1 1.78 3 1.77 3[A34] 0.53 3 0.80 3 0.52 4 0.62 3 0.66 2 0.70 4 0.73 4 0.98 2 0.18 1 0.35 2 0.44 2 0.46 3 0.29 2[A34] 1.09 6 0.86 3 1.07 8 1.19 5 1.35 4 0.94 5 0.98 5 - - 1.18 6 0.37 2 0.50 2 2.02 11 1.60 10[A34] 1.38 8 1.32 5 1.41 11 1.21 6 0.99 3 1.34 8 1.30 7 1.90 4 1.64 9 2.24 13 2.01 9 0.66 4 1.18 8[A35] 1.00 10 0.94 8 0.75 3 1.10 11 1.04 8 1.02 10 1.10 11 2.93 1 2.09 17 - - - - 0.79 2 0.96 1[A35] 0.72 7 1.01 8 1.28 5 0.80 7 1.06 8 0.88 8 1.08 10 - - 0.66 5 3.15 1 3.24 1 0.47 1 1.07 1[A35] 1.27 13 1.05 9 0.98 4 1.07 11 0.91 7 1.08 11 0.82 8 - - 0.24 2 - - - - 1.69 4 0.98 1[A36] 1.12 3 0.98 2 0.75 3 0.96 2 0.50 1 1.11 3 1.09 3 1.59 13 0.47 3 2.03 18 2.04 17 2.08 18 2.10 19[A36] 1.16 3 1.05 2 1.02 4 1.11 2 1.52 3 1.20 3 1.17 3 0.95 7 1.66 10 0.61 5 0.68 5 0.41 3 0.62 5[A36] 0.73 2 0.97 2 1.23 5 0.94 2 0.99 2 0.71 2 0.74 2 0.47 4 0.92 6 0.34 3 0.24 2 0.37 3 0.23 2[A37] 0.41 4 0.61 6 0.82 9 0.84 9 0.64 6 0.83 9 1.18 13 3.25 1 - - - - - - 2.77 1 2.87 1[A37] 1.70 16 1.63 15 1.67 18 1.82 17 1.52 14 1.80 18 1.47 15 - - - - - - - - - - - -[A37] 0.91 9 0.80 8 0.54 6 0.46 5 0.85 8 0.45 5 0.37 4 - - 2.91 3 - - - - - - - -[A38] 0.64 6 0.68 6 0.75 8 0.83 8 0.48 4 0.61 6 0.90 9 2.93 1 - - - - - - 2.77 1 1.44 1[A38] 1.54 14 1.21 10 1.05 11 1.43 12 1.34 11 1.88 17 1.73 16 - - 0.31 1 - - - - - - - -[A38] 0.84 8 1.12 10 1.20 13 0.81 8 1.19 10 0.59 6 0.41 4 - - 2.62 9 2.92 1 - - - - 1.47 1[A39] 0.75 2 0.98 2 0.92 4 0.72 2 0.50 1 1.11 3 1.09 3 0.62 4 0.23 1 0.93 7 0.58 4 1.69 14 1.56 13[A39] 0.77 2 1.05 2 0.94 4 0.83 2 1.52 3 1.20 3 1.17 3 1.54 9 1.94 8 1.58 11 1.95 12 0.72 5 1.07 8[A39] 1.46 4 0.97 2 1.13 5 1.42 4 0.99 2 0.71 2 0.74 2 0.90 6 0.90 4 0.53 4 0.58 4 0.52 4 0.37 3[A40] 0.39 3 0.52 3 0.60 4 0.50 4 0.37 2 0.47 4 0.47 4 1.47 1 0.47 3 - - - - 0.20 1 0.26 1[A40] 1.47 11 1.11 6 1.07 7 1.16 8 1.14 6 1.28 10 1.38 11 1.63 1 1.82 11 1.58 2 3.24 2 0.71 3 0.29 1[A40] 1.14 9 1.37 8 1.32 9 1.35 11 1.49 8 1.26 11 1.19 10 - - 0.77 5 1.46 2 - - 2.12 10 2.41 9[A41] 1.96 2 - - - - - - - - - - - - 1.96 2 2.01 17 0.84 2 1.15 2 0.44 3 0.38 2[A41] - - - - 1.53 4 0.95 2 - - 0.91 2 0.78 2 - - 0.63 5 - - - - 1.05 6 0.43 2[A41] 0.95 1 2.91 4 1.47 4 2.02 5 2.98 2 2.04 5 2.23 6 0.95 1 0.35 3 2.09 5 1.74 3 1.56 10 2.16 11[A42] 0.26 2 0.39 2 0.85 4 0.51 3 0.21 1 0.27 2 0.36 3 1.47 1 1.77 12 0.49 1 - - 0.29 2 0.32 2[A42] 1.21 9 0.84 4 0.88 4 1.17 6 0.65 3 1.60 11 1.31 10 1.63 1 0.79 5 0.53 1 2.16 2 1.74 10 0.53 3[A42] 1.53 12 1.75 9 1.26 6 1.33 8 2.13 10 1.17 9 1.36 11 - - 0.44 3 1.95 4 0.97 1 1.09 7 2.13 13

SM-47

Page 48: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER

13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count

[A43] 1.55 15 1.16 11 1.27 14 1.21 13 0.96 9 1.48 16 1.45 16 - - - - - - - - 2.77 1 - -[A43] 1.28 12 1.35 12 1.67 18 1.39 13 1.41 13 1.20 12 1.17 12 3.25 1 - - - - - - - - - - -[A43] 0.20 2 0.52 5 0.09 1 0.46 5 0.64 6 0.36 4 0.37 4 - - 2.91 1 - - - - - - - -[A44] 0.53 3 0.59 2 0.66 4 0.62 3 0.66 2 0.52 3 0.73 4 0.73 2 0.16 1 0.31 2 0.34 2 0.66 5 0.39 3[A44] 1.27 7 1.26 4 1.02 6 0.71 3 1.35 4 1.13 6 0.98 5 0.41 1 1.99 12 0.83 5 0.38 2 1.73 11 1.89 13[A44] 1.20 7 1.16 4 1.31 8 1.62 8 0.99 3 1.34 8 1.30 7 1.78 5 0.92 6 1.85 12 2.22 13 0.71 5 0.80 6[A45] 0.40 2 0.74 2 0.85 4 0.64 2 0.50 1 0.63 3 0.67 3 0.39 2 0.62 4 0.29 2 0.30 2 1.21 10 0.60 5[A45] 0.82 4 0.79 2 0.88 4 1.48 4 1.52 3 0.69 3 0.72 3 0.65 3 1.66 10 1.89 12 0.85 5 1.30 9 1.74 13[A45] 1.75 9 1.46 4 1.26 6 0.94 3 0.99 2 1.63 8 1.60 7 1.90 10 0.77 5 0.88 6 1.84 12 0.52 4 0.74 6[A46] - - 2.86 32 2.99 33 2.89 33 2.90 32 2.96 33 2.91 33 - - - - - - - - - - 2.87 1[A46] - - 0.10 1 - - - - 0.09 1 - - - - - - - - - - - - - - - -[A46] - - - - - - - - - - - - - - - - - - - - - - - - - -[A47] 0.71 5 0.49 3 0.75 3 0.66 5 0.53 3 0.47 4 0.67 6 1.47 1 1.92 15 0.59 1 - - 0.31 2 0.82 2[A47] 1.03 7 1.23 7 1.28 5 1.06 7 1.07 6 1.02 8 0.96 8 1.63 1 0.68 5 0.63 1 3.24 2 0.37 2 0.92 2[A47] 1.25 9 1.29 8 0.98 4 1.29 10 1.40 8 1.49 13 1.37 12 - - 0.38 3 1.75 3 - - 2.31 14 1.26 3[A48] 0.98 1 - - 0.37 1 - - - - - - - - 0.98 1 1.84 15 0.84 2 - - 0.29 2 0.30 2[A48] 1.08 1 1.05 1 1.53 4 1.66 2 - - 1.07 2 1.34 3 1.08 1 0.66 5 - - 1.62 2 1.92 11 0.51 3[A48] 0.95 1 1.94 2 1.10 3 1.42 2 2.98 3 1.91 4 1.70 4 0.95 1 0.49 4 2.09 5 1.45 2 0.94 6 2.17 14[A49] 0.98 1 - - 0.75 3 0.44 2 - - 0.37 2 0.36 2 0.98 1 1.72 14 0.42 1 - - 0.35 2 0.36 2[A49] 1.08 1 1.58 4 0.77 3 1.02 4 2.02 4 0.80 4 0.78 4 1.08 1 0.66 5 0.45 1 1.62 2 0.83 4 0.60 3[A49] 0.95 1 1.46 4 1.47 6 1.52 7 0.99 2 1.79 10 1.86 10 0.95 1 0.61 5 2.09 5 1.45 2 1.85 10 2.02 11[A50] 0.43 3 - - 0.75 3 0.35 3 - - 0.24 2 0.45 4 1.47 1 1.84 15 - - - - 0.69 2 1.44 2[A50] 1.03 7 1.49 9 1.02 4 1.33 10 1.71 9 1.41 11 1.33 11 1.63 1 0.66 5 3.15 2 3.24 2 0.41 1 - -[A50] 1.53 11 1.53 10 1.23 5 1.36 12 1.30 7 1.37 12 1.26 11 - - 0.49 4 - - - - 1.85 5 1.47 2[A51] 0.67 4 0.98 4 0.85 8 1.03 5 1.00 4 0.99 6 1.03 6 0.84 2 - - 0.37 2 0.24 1 0.59 3 0.45 3[A51] 1.03 6 1.05 4 0.88 8 0.95 4 1.01 4 1.07 6 1.11 6 0.93 2 1.05 1 0.79 4 0.81 3 0.71 3 1.35 8[A51] 1.30 8 0.97 4 1.26 12 1.01 5 0.99 4 0.95 6 0.87 5 1.22 3 1.94 2 1.83 10 1.94 8 1.69 8 1.24 8[A52] 1.17 2 - - 0.60 2 - - - - - - 0.32 1 1.17 2 1.72 14 0.24 1 0.48 1 0.44 3 0.30 2[A52] - - 1.58 3 1.23 4 1.66 4 1.52 3 1.42 4 1.04 3 - - 0.79 6 0.79 3 0.54 1 1.74 10 0.67 4[A52] 1.71 3 1.46 3 1.18 4 1.42 4 1.49 3 1.59 5 1.65 5 1.71 3 0.49 4 1.95 8 1.94 4 0.94 6 2.01 13[A53] 0.50 2 0.29 1 0.66 2 0.41 2 0.30 1 0.39 2 0.34 2 1.47 1 1.84 15 0.98 2 1.44 1 0.29 2 0.52 2[A53] 1.54 6 1.26 4 1.36 4 1.19 5 1.21 4 1.07 5 1.29 7 1.63 1 0.66 5 - - 1.62 1 0.52 3 0.58 2[A53] 0.97 4 1.46 5 0.98 3 1.42 7 1.49 5 1.52 8 1.40 8 - - 0.49 4 1.95 4 - - 2.18 14 1.87 7[A54] 0.29 2 - - 0.37 1 - - - - - - - - 0.29 2 1.88 14 0.73 6 0.39 3 1.96 17 0.99 9[A54] 1.14 7 2.10 2 1.53 4 1.66 2 1.01 1 1.92 3 1.88 3 1.14 7 0.57 4 1.71 13 1.62 11 0.55 4 1.60 13[A54] 1.56 11 0.97 1 1.10 3 1.42 2 1.99 2 1.14 2 1.19 2 1.56 11 0.53 4 0.61 5 1.06 8 0.37 3 0.45 4[A55] 0.46 2 - - 0.75 3 0.24 1 - - - - 0.42 2 1.17 2 1.92 13 0.42 2 0.72 2 0.69 6 0.34 3[A55] 1.19 5 1.58 4 0.77 3 1.39 5 1.52 4 1.60 7 1.12 5 0.65 1 0.79 5 1.13 5 0.81 2 1.93 14 1.15 9[A55] 1.35 6 1.46 4 1.47 6 1.42 6 1.49 4 1.43 7 1.48 7 1.14 2 0.29 2 1.46 7 1.45 4 0.49 4 1.53 13[A56] 1.80 12 1.72 7 0.75 4 1.78 8 1.49 6 1.56 10 1.55 8 1.76 12 0.45 4 2.00 17 1.70 13 0.69 4 1.95 17[A56] 0.46 3 0.53 2 1.15 6 0.51 2 0.76 3 0.51 3 0.84 4 0.98 6 1.69 14 0.38 3 0.88 6 2.07 10 0.64 5[A56] 0.73 5 0.73 3 1.10 6 0.65 3 0.74 3 0.90 6 0.59 3 0.28 2 0.90 8 0.58 5 0.40 3 0.37 2 0.35 3

SM-48

Page 49: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER

13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count

[A57] 1.28 6 1.07 4 0.69 6 1.20 5 1.09 4 1.38 7 1.25 6 0.52 3 0.30 1 0.88 6 0.76 5 0.52 3 0.96 7[A57] 1.10 5 1.15 4 0.83 7 0.83 3 1.10 4 1.07 5 1.12 5 1.72 9 - - 1.58 10 1.71 10 1.45 7 1.53 10[A57] 0.63 3 0.79 3 1.47 13 0.94 4 0.81 3 0.57 3 0.64 3 0.84 5 2.62 9 0.58 4 0.61 4 1.11 6 0.56 4[A58] 0.30 2 0.52 3 0.66 4 0.50 4 0.53 3 0.47 4 0.45 4 1.47 1 0.31 2 - - - - 0.69 1 0.57 1[A58] 1.54 10 1.11 6 1.19 7 1.30 9 0.89 5 1.41 11 1.33 11 - - 1.99 12 1.58 1 - - 0.83 1 0.64 1[A58] 1.17 8 1.37 8 1.15 7 1.23 10 1.58 9 1.14 10 1.26 11 1.42 1 0.77 5 1.46 1 2.91 2 1.48 2 1.77 3[A59] 0.20 1 0.59 2 0.92 4 0.39 2 0.33 1 0.37 2 0.51 3 1.17 2 0.89 6 0.84 2 0.48 1 0.52 3 0.34 2[A59] 0.82 4 0.63 2 0.94 4 0.89 4 1.01 3 0.80 4 0.92 5 - - 1.26 8 0.45 1 0.54 1 0.83 4 0.75 4[A59] 1.95 10 1.75 6 1.13 5 1.70 9 1.65 5 1.79 10 1.57 9 1.71 3 0.87 6 1.67 4 1.94 4 1.67 9 1.90 11[A60] 0.15 1 0.52 3 0.60 4 0.48 4 0.53 3 0.34 3 0.45 4 1.47 1 0.33 2 - - - - 0.92 1 0.72 1[A60] 1.54 10 1.11 6 1.07 7 1.25 9 0.89 5 1.35 11 1.45 12 - - 2.10 12 1.58 1 - - - - 0.80 1[A60] 1.32 9 1.37 8 1.32 9 1.30 11 1.58 9 1.32 12 1.14 10 1.42 1 0.65 4 1.46 1 2.91 2 1.98 2 1.47 2[A61] 0.18 1 0.37 2 0.69 3 0.38 3 0.20 1 0.24 2 0.34 3 1.47 1 1.61 12 - - - - 0.69 1 0.72 1[A61] 1.09 6 0.79 4 1.18 5 1.16 8 1.01 5 1.28 10 1.45 12 - - 0.72 5 - - - - 0.83 1 0.80 1[A61] 1.72 10 1.82 10 1.13 5 1.48 12 1.79 9 1.49 13 1.26 11 1.42 1 0.66 5 2.92 2 2.91 2 1.48 2 1.47 2[A62] 0.50 3 - - 0.75 3 0.18 1 - - 0.16 1 0.31 2 1.47 2 1.84 15 0.84 2 0.48 1 0.48 4 0.27 2[A62] 1.03 6 1.31 5 0.77 3 1.25 6 1.38 5 1.07 6 1.32 8 - - 0.66 5 - - 0.54 1 1.87 13 0.46 3[A62] 1.46 9 1.70 7 1.47 6 1.59 9 1.62 6 1.75 11 1.41 9 1.42 2 0.49 4 2.09 5 1.94 4 0.77 6 2.24 16[A63] 0.29 2 0.37 2 0.75 4 0.43 3 0.37 2 0.37 3 0.47 4 1.47 1 1.03 7 - - - - 0.40 2 0.82 2[A63] 1.61 11 0.99 5 0.77 4 1.16 7 0.76 4 1.33 10 1.25 10 1.63 1 1.26 8 2.10 2 3.24 2 0.24 1 - -[A63] 1.11 8 1.64 9 1.47 8 1.42 10 1.86 10 1.31 11 1.31 11 - - 0.73 5 0.97 1 - - 2.33 11 2.10 5[A64] 0.56 3 0.74 2 0.85 4 0.48 2 0.37 1 0.59 3 0.58 3 0.45 2 0.59 4 0.29 2 0.30 2 0.96 8 0.48 4[A64] 0.96 5 0.79 2 0.88 4 1.11 4 1.14 3 1.07 5 0.84 4 0.75 3 1.57 10 1.10 7 0.85 5 1.58 11 1.87 14[A64] 1.46 8 1.46 4 1.26 6 1.42 6 1.49 4 1.33 7 1.58 8 1.75 8 0.87 6 1.61 11 1.84 12 0.52 4 0.74 6[A65] 0.30 2 0.21 1 0.92 4 0.29 2 - - 0.26 2 0.23 2 2.93 2 1.88 14 1.17 2 - - 0.29 2 0.36 2[A65] 1.23 8 1.13 5 0.94 4 1.33 8 1.30 6 1.25 9 1.25 10 - - 0.43 3 - - 2.16 2 0.87 5 0.40 2[A65] 1.46 10 1.66 8 1.13 5 1.42 10 1.70 8 1.49 12 1.54 13 - - 0.66 5 1.75 3 0.97 1 1.87 12 2.21 12[A66] 0.46 2 0.49 1 0.69 3 0.72 2 - - 0.54 2 0.58 2 0.31 2 1.33 9 0.40 3 0.29 2 1.73 15 0.69 6[A66] 0.47 2 1.58 3 1.18 5 0.83 2 1.52 3 1.16 4 1.25 4 0.86 5 0.94 6 1.72 12 1.78 11 0.83 6 1.79 14[A66] 2.02 9 0.97 2 1.13 5 1.42 4 1.49 3 1.30 5 1.19 4 1.80 12 0.73 5 0.93 7 1.02 7 0.37 3 0.59 5[A67] 0.27 1 - - 0.75 3 0.36 1 - - 0.54 2 0.53 2 0.33 2 1.92 13 0.53 4 0.29 2 1.85 16 0.80 7[A67] 1.40 5 1.89 3 1.28 5 1.25 3 2.28 3 0.58 2 0.57 2 0.54 3 0.31 2 1.43 10 1.46 9 0.69 5 1.67 13[A67] 1.33 5 1.16 2 0.98 4 1.42 4 0.74 1 1.82 7 1.89 7 2.05 13 0.73 5 1.06 8 1.31 9 0.37 3 0.59 5[A68] 0.69 6 0.84 6 0.75 8 0.67 6 0.66 4 0.85 8 0.83 8 1.47 1 - - - - - - 0.92 1 0.41 1[A68] 1.42 12 1.05 7 1.44 15 1.15 9 1.18 7 1.26 11 1.12 10 - - 0.79 1 - - - - - - 0.46 1[A68] 0.90 8 1.11 8 0.83 9 1.20 11 1.16 7 0.92 9 1.06 10 1.42 1 2.18 3 2.92 4 2.91 2 1.98 2 2.10 5[A69] 1.50 7 1.07 4 0.72 6 1.44 6 1.19 4 1.58 8 1.34 6 0.77 5 0.74 1 1.74 13 1.01 7 0.87 5 1.75 14[A69] 1.10 5 1.15 4 0.86 7 0.55 2 1.21 4 0.85 4 1.20 5 1.71 10 - - 0.86 6 1.62 10 1.86 9 0.70 5[A69] 0.42 2 0.79 3 1.41 12 0.94 4 0.60 2 0.57 3 0.46 2 0.60 4 2.18 3 0.40 3 0.44 3 0.37 2 0.51 4[A70] 1.00 7 1.05 5 0.83 8 1.08 6 0.92 4 1.08 8 1.02 7 0.84 2 - - 0.18 1 0.21 1 0.20 1 0.45 3[A70] 0.88 6 1.13 5 1.06 10 1.04 5 0.93 4 0.87 6 0.78 5 0.46 1 3.15 1 1.18 6 0.69 3 0.71 3 1.69 10[A70] 1.11 8 0.83 4 1.12 11 0.88 5 1.15 5 1.04 8 1.19 8 1.63 4 - - 1.64 9 2.08 10 2.12 10 0.93 6

SM-49

Page 50: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER

13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count

[A71] 1.39 13 0.91 8 1.18 13 1.13 11 0.92 8 1.18 12 1.20 12 1.47 1 - - - - - - 2.77 1 0.41 1[A71] 1.32 12 0.85 7 1.58 17 0.95 8 0.82 7 1.49 14 1.40 13 - - - - 0.79 1 - - - - 0.46 1[A71] 0.31 3 1.23 11 0.27 3 0.91 9 1.26 11 0.38 4 0.41 4 1.42 1 2.91 1 2.19 3 2.91 2 - - 2.10 5[A72] 1.36 5 1.10 3 0.69 3 1.44 4 1.28 3 1.23 5 1.29 4 2.04 16 0.20 1 2.15 19 2.16 18 2.11 16 2.10 19[A72] 0.84 3 1.18 3 1.18 5 0.83 2 0.87 2 0.80 3 1.04 3 0.57 4 0.21 1 0.48 4 0.54 4 0.16 1 0.62 5[A72] 0.80 3 0.73 2 1.13 5 0.71 2 0.85 2 0.95 4 0.66 2 0.37 3 2.52 13 0.34 3 0.24 2 0.56 4 0.23 2[A73] 0.55 2 - - 0.66 2 - - - - - - - - 1.47 1 1.89 16 0.73 1 - - 0.31 2 0.72 2[A73] 0.84 3 1.58 5 1.36 4 1.66 7 1.35 4 1.49 7 1.57 8 1.63 1 0.63 5 0.79 1 3.24 2 0.37 2 0.80 2[A73] 1.59 6 1.46 5 0.98 3 1.42 7 1.65 5 1.52 8 1.48 8 - - 0.47 4 1.46 2 - - 2.31 14 1.47 4[A74] 0.17 1 0.37 2 0.75 4 0.41 3 0.40 2 0.37 3 0.45 4 1.47 1 0.74 5 - - - - 0.40 1 0.96 2[A74] 1.71 10 0.79 4 0.96 5 1.27 8 0.81 4 1.33 10 1.33 11 1.63 1 1.57 10 2.10 2 3.24 2 0.47 1 - -[A74] 1.14 7 1.82 10 1.29 7 1.35 10 1.79 9 1.31 11 1.26 11 - - 0.73 5 0.97 1 - - 2.12 5 1.96 4[A75] 0.23 1 0.49 1 0.92 4 0.72 2 - - 0.46 2 0.53 2 0.37 2 0.89 6 0.44 3 0.30 2 1.57 13 0.72 6[A75] 0.71 3 1.58 3 0.94 4 0.83 2 1.52 3 0.98 4 1.14 4 0.81 4 1.26 8 1.73 11 0.85 5 0.86 6 1.74 13[A75] 2.02 9 0.97 2 1.13 5 1.42 4 1.49 3 1.54 7 1.35 5 1.78 10 0.87 6 0.88 6 1.84 12 0.52 4 0.61 5[A76] 0.12 1 0.37 2 0.85 4 0.35 3 0.37 2 0.34 3 0.43 4 1.47 1 1.92 13 0.98 1 - - 0.79 2 0.96 2[A76] 1.23 10 1.77 9 0.88 4 1.33 10 1.33 7 1.23 10 1.28 11 1.63 1 0.63 4 1.05 1 3.24 2 0.47 1 - -[A76] 1.64 14 0.91 5 1.26 6 1.36 12 1.30 7 1.43 13 1.32 12 - - 0.44 3 0.97 1 - - 1.69 4 1.96 4[A77] 0.64 3 0.74 2 0.69 3 0.96 3 0.75 2 0.68 3 0.79 3 0.46 3 0.44 3 0.53 4 0.43 3 1.62 14 1.03 9[A77] 1.10 5 0.79 2 1.18 5 1.11 3 0.76 2 1.23 5 0.85 3 0.86 5 1.73 11 1.86 13 1.78 11 0.83 6 1.54 12[A77] 1.25 6 1.46 4 1.13 5 0.94 3 1.49 4 1.10 5 1.35 5 1.65 11 0.87 6 0.66 5 0.87 6 0.49 4 0.47 4[A78] 0.80 4 0.80 3 0.94 6 0.96 4 1.12 3 0.79 4 0.83 4 0.42 2 0.21 1 0.46 3 0.34 2 0.92 6 0.82 6[A78] 1.03 5 0.86 3 0.81 5 1.11 4 1.14 3 0.85 4 0.90 4 0.93 4 1.35 6 1.33 8 0.95 5 1.47 8 1.68 11[A78] 1.17 6 1.32 5 1.24 8 0.94 4 0.74 2 1.33 7 1.27 6 1.63 8 1.46 7 1.23 8 1.71 10 0.66 4 0.56 4[A79] 1.61 7 1.31 4 0.70 4 1.44 5 1.49 4 1.59 7 1.45 6 1.73 13 0.16 1 2.00 17 1.92 16 2.28 14 2.15 18[A79] 0.95 4 1.05 3 0.90 5 1.00 3 1.14 3 1.23 5 0.52 2 0.89 6 0.33 2 0.50 4 0.54 4 0.39 2 0.53 4[A79] 0.45 2 0.65 2 1.39 8 0.57 2 0.37 1 0.22 1 0.99 4 0.39 3 2.45 16 0.47 4 0.48 4 0.17 1 0.25 2[A80] 0.23 1 - - 0.75 3 0.41 2 - - 0.39 2 0.39 2 1.17 2 1.88 14 0.53 2 0.96 2 0.58 4 0.30 2[A80] 0.71 3 1.58 4 1.02 4 0.48 2 2.02 4 0.85 4 0.84 4 - - 0.43 3 0.29 1 - - 1.57 9 0.67 4[A80] 2.02 9 1.46 4 1.23 5 2.02 10 0.99 2 1.71 9 1.78 9 1.71 3 0.66 5 2.13 8 1.94 4 0.94 6 2.01 13[A81] - - 2.76 30 2.90 32 2.71 30 2.80 30 2.78 30 2.82 31 - - - - - - - - 1.39 1 1.44 1[A81] - - 0.20 2 - - 0.21 2 0.19 2 0.20 2 0.10 1 - - - - - - - - - - - -[A81] 2.84 1 - - 0.09 1 - - - - - - - - 2.84 1 - - 2.92 1 - - 1.48 1 1.47 1[A82] 1.17 2 - - - - - - - - - - - - 1.17 2 1.84 15 0.39 2 0.82 2 0.58 5 0.34 3[A82] - - 1.05 1 1.53 4 1.33 2 - - 1.28 2 0.90 2 - - 0.66 5 0.84 4 0.46 1 1.93 14 1.15 9[A82] 1.71 3 1.94 2 1.47 4 1.70 3 2.98 3 1.71 3 2.12 5 1.71 3 0.49 4 1.75 9 1.66 4 0.62 5 1.53 13[A83] 1.56 12 1.59 7 0.69 6 1.78 8 1.38 6 1.55 12 1.45 8 0.77 5 0.31 2 1.66 13 1.29 9 0.21 1 1.75 14[A83] 0.40 3 0.73 3 0.83 7 1.02 4 0.70 3 0.56 4 0.98 5 1.71 10 0.33 2 0.82 6 1.30 8 0.76 3 0.70 5[A83] 1.02 8 0.67 3 1.47 13 0.22 1 0.92 4 0.87 7 0.56 3 0.60 4 2.30 15 0.51 4 0.44 3 2.05 9 0.51 4[A84] 1.56 12 1.59 7 0.69 6 1.54 8 1.61 7 1.42 12 1.54 9 0.77 5 0.31 2 1.66 13 0.86 6 0.28 1 1.62 13[A84] 0.54 4 1.21 5 0.83 7 0.89 4 0.70 3 0.64 5 0.74 4 1.54 9 0.33 2 0.82 6 1.62 10 0.66 2 0.84 6[A84] 0.89 7 0.22 1 1.47 13 0.57 3 0.69 3 0.91 8 0.70 4 0.75 5 2.30 15 0.51 4 0.58 4 2.07 7 0.51 4

SM-50

Page 51: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER

13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count

[A85] 1.56 12 1.59 7 0.69 6 1.54 8 1.61 7 1.48 12 1.54 9 0.77 5 0.31 2 1.60 12 1.01 7 0.25 1 1.50 12[A85] 0.54 4 1.21 5 0.83 7 0.89 4 0.70 3 0.67 5 0.74 4 1.54 9 0.33 2 1.00 7 1.46 9 0.60 2 0.98 7[A85] 0.89 7 0.22 1 1.47 13 0.57 3 0.69 3 0.83 7 0.70 4 0.75 5 2.30 15 0.40 3 0.58 4 2.16 8 0.51 4[A86] 1.71 8 1.07 4 0.82 6 1.44 6 1.38 6 1.48 7 1.45 6 1.03 7 0.37 1 1.66 13 - - 1.85 14 1.95 17[A86] 0.88 4 1.15 4 0.84 6 0.55 2 0.93 4 0.91 4 0.78 3 1.46 9 - - 0.82 6 - - 0.47 3 0.64 5[A86] 0.42 2 0.79 3 1.34 10 0.94 4 0.69 3 0.61 3 0.74 3 0.57 4 2.55 7 0.51 4 2.91 2 0.56 4 0.35 3[A87] 1.20 10 1.26 6 0.83 8 1.36 8 1.19 4 1.14 10 1.11 8 0.42 2 - - 0.31 2 2.19 19 0.21 1 0.57 4[A87] 0.86 7 1.35 6 0.95 9 0.78 4 1.21 4 0.74 6 0.90 6 0.70 3 3.15 1 1.82 11 0.52 4 0.51 2 1.60 10[A87] 0.94 8 0.42 2 1.22 12 0.83 5 0.60 2 1.10 10 0.99 7 1.83 9 - - 0.92 6 0.23 2 2.28 10 0.88 6[A88] 0.86 2 - - 0.75 3 0.96 2 1.28 6 0.74 2 0.73 2 0.59 4 0.82 5 0.98 8 - - 1.96 17 1.61 14[A88] 0.88 2 1.58 3 1.28 5 1.11 2 1.08 5 1.20 3 0.78 2 1.63 10 1.40 8 1.44 11 - - 0.55 4 1.03 8[A88] 1.25 3 1.46 3 0.98 4 0.94 2 0.64 3 1.07 3 1.48 4 0.85 6 0.81 5 0.61 5 - - 0.37 3 0.35 3[A89] 0.21 1 0.65 2 0.92 4 0.39 2 - - 0.35 2 0.51 3 0.73 1 1.62 11 0.42 1 2.32 21 0.37 2 0.41 2[A89] 0.66 3 0.70 2 0.94 4 0.89 4 2.28 3 0.75 4 0.92 5 0.81 1 0.79 5 0.45 1 0.37 3 0.88 4 0.69 3[A89] 2.09 10 1.62 5 1.13 5 1.70 9 0.74 1 1.85 11 1.57 9 1.42 2 0.58 4 2.09 5 0.22 2 1.78 9 1.89 9[A90] 0.53 3 0.54 2 0.75 4 0.58 3 0.33 1 0.52 3 0.68 4 0.98 2 0.44 3 0.35 2 0.64 2 0.66 5 0.39 3[A90] 1.45 8 1.15 4 0.96 5 1.11 5 1.01 3 1.13 6 0.92 5 1.90 4 1.73 11 0.56 3 0.36 1 1.73 11 1.60 11[A90] 1.03 6 1.32 5 1.29 7 1.32 7 1.65 5 1.34 8 1.40 8 - - 0.87 6 2.06 12 1.94 6 0.71 5 1.07 8[A91] 1.09 4 1.10 3 0.93 5 1.44 4 0.60 2 0.99 4 1.06 4 0.88 6 0.42 1 1.66 13 - - 1.85 14 1.84 16[A91] 1.12 4 1.18 3 0.96 5 0.83 2 1.21 4 1.07 4 1.14 4 1.63 10 - - 0.82 6 - - 0.63 4 0.77 6[A91] 0.80 3 0.73 2 1.10 6 0.71 2 1.19 4 0.95 4 0.81 3 0.57 4 2.50 6 0.51 4 - - 0.42 3 0.35 3[A92] 0.55 2 0.74 2 0.88 5 0.96 3 1.12 3 0.74 3 1.06 4 0.55 3 0.23 1 0.73 5 2.16 15 1.02 7 0.91 7[A92] 1.12 4 1.18 3 0.90 5 1.11 3 1.14 3 1.07 4 0.85 3 1.02 5 1.45 6 1.89 12 0.32 2 1.57 9 1.60 11[A92] 1.33 5 1.09 3 1.21 7 0.94 3 0.74 2 1.19 5 1.08 4 1.42 8 1.34 6 0.44 3 0.44 3 0.47 3 0.54 4[A93] 0.82 3 1.10 3 0.88 5 1.08 3 0.75 2 0.99 4 1.06 4 0.77 5 0.23 1 1.07 8 0.30 2 1.85 14 1.56 13[A93] 1.40 5 1.18 3 0.90 5 1.25 3 0.76 2 1.07 4 1.14 4 1.54 9 0.24 1 1.43 10 1.02 6 0.32 2 0.80 6[A93] 0.80 3 0.73 2 1.21 7 0.71 2 1.49 4 0.95 4 0.81 3 0.75 5 2.46 11 0.53 4 1.68 11 0.71 5 0.61 5[A94] 1.25 5 1.10 3 0.70 4 1.44 4 0.75 2 1.48 6 1.06 4 1.60 12 0.37 1 2.08 17 0.36 2 1.94 14 2.07 18[A94] 0.77 3 1.18 3 1.08 6 0.83 2 1.14 3 0.53 2 1.14 4 1.03 7 - - 0.53 4 0.41 2 0.33 2 0.51 4[A94] 0.97 4 0.73 2 1.21 7 0.71 2 1.12 3 0.95 4 0.81 3 0.39 3 2.55 7 0.37 3 2.18 12 0.59 4 0.35 3[A95] 2.73 30 2.59 29 2.63 29 2.54 29 1.12 3 2.96 33 2.64 30 - - - - - - 2.53 29 - - 1.44 1[A95] 0.28 3 0.29 3 0.37 4 0.30 3 1.14 3 - - 0.28 3 3.25 1 - - - - - 0.20 2 3.31 1 - -[A95] - - 0.09 1 - - 0.09 1 0.74 2 - - - - - - - - 2.92 1 0.18 2 - - 1.47 1[A96] 3.00 33 2.68 30 2.90 32 2.71 31 2.62 29 2.96 33 2.82 32 - - - - - - - - - - - -[A96] - - 0.29 3 0.09 1 0.20 2 0.28 3 - - 0.09 1 - - - - - - - - - - 3.20 1[A96] - - - - - - - - 0.09 1 - - - - 2.84 1 - - - - 2.91 1 2.96 1 - -[A97] 2.73 30 1.84 20 1.99 22 1.99 22 2.71 30 2.69 30 2.38 27 1.47 1 - - - - - - 2.77 1 0.57 1[A97] 0.28 3 0.89 9 0.93 10 0.83 8 0.28 3 0.29 3 0.47 5 - - 1.05 1 1.05 1 - - - - 0.64 1[A97] - - 0.27 3 0.09 1 0.18 2 - - - - 0.09 1 1.42 1 1.94 2 1.95 2 - - - - 1.77 3[A98] 1.76 17 1.25 11 1.22 13 1.28 12 1.93 20 1.39 15 1.30 13 0.59 1 - - 0.18 1 - - 2.77 1 0.34 2[A98] 0.96 9 0.49 4 1.44 15 0.74 6 0.88 9 1.20 12 1.08 10 1.30 2 3.15 1 0.79 4 - - - - 0.94 5[A98] 0.30 3 1.23 11 0.37 4 0.94 9 0.19 2 0.45 5 0.61 6 1.14 2 - - 2.01 11 - - - - 1.73 10

SM-51

Page 52: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER

13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count

[A99] 0.17 1 0.55 3 0.75 4 0.43 3 1.17 9 0.37 3 0.47 4 1.47 1 0.74 5 - - - - 0.46 1 0.96 2[A99] 1.37 8 0.99 5 0.96 5 1.16 7 0.79 6 1.20 9 1.25 10 1.63 1 1.57 10 0.79 1 - - 0.55 1 - -[A99] 1.46 9 1.46 8 1.29 7 1.42 10 1.04 8 1.43 12 1.31 11 - - 0.73 5 2.19 3 - - 1.98 4 1.96 4[C1] 1.50 13 1.21 7 0.60 3 1.24 9 1.31 7 1.14 10 1.16 10 1.37 27 1.97 50 1.49 35 1.39 27 1.57 48 1.50 45[C1] 0.47 4 1.11 6 1.02 5 0.79 5 1.14 6 0.49 4 0.50 4 0.95 17 0.42 10 0.87 19 1.16 20 0.78 20 0.78 21[C1] 1.01 9 0.69 4 1.37 7 0.94 7 0.56 3 1.32 12 1.31 11 0.69 14 0.58 15 0.64 15 0.47 9 0.59 17 0.68 20[C2] 0.89 8 1.10 6 0.57 4 0.84 7 1.28 6 0.79 8 0.64 7 1.22 20 1.56 39 1.25 26 1.26 21 1.23 35 1.29 36[C2] 0.69 6 0.59 3 1.02 7 0.55 4 0.65 3 0.64 6 0.69 7 1.15 17 0.89 21 0.98 19 1.15 17 1.01 24 0.92 23[C2] 1.41 13 1.27 7 1.40 10 1.53 13 1.06 5 1.52 16 1.67 18 0.65 11 0.55 14 0.77 16 0.61 10 0.75 20 0.77 21[C3] 0.81 17 0.70 9 0.46 4 0.69 11 0.84 9 0.62 12 0.66 12 0.89 13 1.66 46 1.19 21 1.25 20 1.20 33 1.05 27[C3] 0.78 16 0.83 10 1.06 9 0.87 12 0.95 10 0.95 17 1.00 17 1.06 14 0.65 17 1.09 18 0.63 9 1.05 24 1.00 23[C3] 1.39 30 1.46 19 1.47 13 1.42 23 1.21 13 1.40 28 1.34 24 1.06 16 0.67 19 0.73 13 1.07 17 0.74 19 0.95 24[C4] 0.78 6 0.87 5 0.43 4 0.79 6 1.00 5 0.58 7 0.60 7 0.84 12 1.08 26 1.03 19 1.02 16 0.92 23 1.04 26[C4] 0.94 7 0.37 2 0.99 9 0.60 4 0.40 2 0.62 7 0.46 5 1.24 16 1.29 29 1.23 21 1.01 14 1.20 25 1.02 23[C4] 1.27 10 1.71 10 1.58 15 1.54 12 1.59 8 1.75 22 1.92 22 0.95 14 0.66 16 0.76 14 0.97 15 0.90 21 0.94 23[C5] 0.54 12 0.60 8 0.54 6 0.55 9 0.66 8 0.48 10 0.48 10 0.24 3 1.10 29 0.73 12 0.77 11 0.74 19 0.72 17[C5] 1.24 27 0.65 8 0.74 8 1.13 16 0.67 8 1.24 24 1.31 25 1.49 17 1.29 32 1.18 18 1.03 13 1.12 24 1.27 27[C5] 1.22 28 1.72 23 1.70 19 1.33 22 1.65 20 1.29 28 1.24 25 1.31 17 0.63 17 1.10 18 1.21 17 1.17 28 1.04 24[C6] 0.53 6 1.18 6 0.40 7 0.40 8 0.52 7 0.42 6 0.43 6 0.26 3 0.22 4 - - 0.96 1 0.42 9 0.69 16[C6] 0.54 6 0.84 4 0.88 15 1.26 22 0.84 11 0.69 9 0.61 8 1.43 15 1.28 22 - - 1.08 1 1.38 25 1.24 26[C6] 1.89 22 0.97 5 1.70 30 1.37 28 1.64 22 1.84 27 1.96 27 1.34 16 1.51 28 2.92 6 0.97 1 1.28 26 1.10 25[C7] 0.52 13 0.46 7 0.46 6 0.60 6 1.28 6 0.44 11 0.44 10 - - 1.03 28 1.76 55 1.65 50 0.31 7 0.51 11[C7] 1.48 36 0.98 14 1.10 14 0.57 5 0.65 3 1.34 31 1.33 28 1.51 13 1.46 37 0.89 26 1.01 27 1.44 27 1.40 27[C7] 1.01 26 1.55 24 1.43 19 1.76 18 1.06 5 1.24 32 1.26 28 1.52 15 0.55 15 0.35 11 0.33 10 1.34 28 1.14 24[C8] 0.54 7 1.10 6 0.43 8 0.48 6 1.12 6 0.48 8 0.38 6 - - 0.09 2 0.33 5 0.41 5 0.17 3 0.43 9[C8] 1.03 13 1.18 6 0.77 14 0.65 7 0.95 5 0.85 13 0.68 10 1.28 11 1.20 24 1.26 18 1.02 11 1.24 18 1.39 26[C8] 1.42 19 0.73 4 1.79 34 1.81 23 0.93 5 1.63 28 1.94 30 1.73 17 1.71 37 1.43 22 1.58 19 1.67 27 1.23 25[C9] 0.53 9 0.59 6 0.43 11 0.40 6 0.66 6 0.50 10 0.47 9 - - - - - - 0.21 2 - - 0.06 1[C9] 0.85 14 0.74 7 0.68 17 0.70 9 0.67 6 0.81 15 0.67 12 0.96 5 0.94 15 1.11 13 1.04 9 1.03 10 1.44 22[C9] 1.60 28 1.65 17 1.87 49 1.84 28 1.65 15 1.65 34 1.86 35 2.01 12 2.04 35 1.90 24 1.77 17 2.04 22 1.56 26[C10] 0.61 18 0.44 9 0.40 12 0.47 12 0.45 8 0.57 17 0.47 14 - - - - - - 0.17 1 - - - -[C10] 1.47 42 1.10 21 0.72 21 1.26 28 0.69 12 1.44 40 1.40 39 - - 0.96 18 0.95 9 1.33 7 0.83 8 1.28 18[C10] 0.93 28 1.46 30 1.86 57 1.30 34 1.85 33 1.03 32 1.16 34 2.84 9 2.02 41 2.05 21 1.54 9 2.22 24 1.77 27[C11] 0.76 15 0.46 6 0.40 12 0.48 9 0.53 6 0.59 14 0.50 11 - - - - - - 0.34 2 - - - -[C11] 0.78 15 1.00 12 0.85 25 0.74 12 0.71 8 0.87 19 0.98 20 - - 0.13 1 0.79 7 1.14 6 0.17 1 1.07 14[C11] 1.44 29 1.53 20 1.73 53 1.73 33 1.75 20 1.51 37 1.53 33 2.84 9 2.80 24 2.19 21 1.54 9 2.82 19 1.96 28[C12] 0.75 17 0.56 10 0.41 13 0.51 11 0.56 8 0.64 18 0.55 15 - - - - - - 0.24 1 - - - -[C12] 0.77 17 0.83 14 1.27 39 1.02 19 1.13 16 0.93 24 1.10 28 - - - - 0.21 1 0.27 1 - - 0.52 5[C12] 1.46 34 1.59 29 1.32 42 1.46 32 1.32 19 1.41 41 1.37 37 2.84 3 - - 2.73 14 2.42 10 2.96 10 2.47 26[C13] 0.94 27 0.62 16 0.66 22 0.66 20 0.62 14 0.96 30 0.81 26 - - - - - - 1.44 1 - - - -[C13] 0.90 25 1.00 24 1.98 64 1.15 30 1.09 24 1.17 34 1.28 38 - - - - - - - - - - - -[C13] 1.16 34 1.38 36 0.39 13 1.20 37 1.29 29 0.89 29 0.93 29 - - - - 2.92 5 1.45 1 - - 2.94 7

SM-52

Page 53: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER

13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count

[C14] 1.11 34 0.85 26 1.06 35 1.01 33 0.79 23 1.14 37 1.06 35 - - - - - - 2.88 1 - - - -[C14] 1.14 34 1.23 35 1.89 61 1.45 41 1.15 33 1.60 48 1.66 51 - - - - - - - - - - - -[C14] 0.76 24 0.94 29 0.09 3 0.60 20 1.06 31 0.33 11 0.31 10 - - - - - - - - - - - -[C15] 1.23 39 1.10 35 2.12 70 1.30 44 1.11 35 1.41 47 1.62 55 - - - - - - - - - - - -[C15] 1.46 45 1.61 48 0.90 29 1.56 46 1.42 44 1.42 44 1.23 39 - - - - - - 3.24 1 - - - -[C15] 0.34 11 0.34 11 - - 0.23 8 0.48 15 0.23 8 0.15 5 - - - - - - - - - - - -[C16] 1.61 52 1.44 48 2.72 90 1.78 61 1.35 44 2.03 68 2.70 92 - - - - - - - - - - - -[C16] 1.24 39 1.35 42 0.28 9 1.11 33 1.44 46 0.87 27 0.22 7 - - - - - - 3.24 1 - - - -[C16] 0.18 6 0.24 8 - - 0.14 5 0.21 7 0.12 4 - - - - - - - - - - - - - -[C17] 2.51 83 2.35 79 2.84 94 2.60 89 2.17 72 2.63 88 2.17 74 - - - - - - - - - - - -[C17] 0.44 14 0.57 18 0.15 5 0.30 9 0.71 23 0.35 11 0.70 22 - - - - - - - - - - - -[C17] 0.06 2 0.06 2 - - 0.03 1 0.12 4 - - 0.09 3 - - - - - - 2.91 1 - - 2.94 7[C18] 2.00 66 2.08 70 2.90 96 2.42 83 1.78 59 2.48 83 2.58 88 - - - - - - - - - - - -[C18] 0.87 28 0.80 25 0.09 3 0.50 15 1.07 35 0.48 15 0.35 11 - - - - - - - - - - - -[C18] 0.15 5 0.12 4 - - 0.03 1 0.15 5 0.03 1 - - - - - - - - 2.91 1 - - - -[C19] 0.53 6 0.98 6 0.43 4 0.67 7 0.88 5 0.51 7 0.55 7 0.88 12 1.11 27 1.09 19 0.96 15 0.92 24 0.96 23[C19] 0.82 9 0.53 3 0.99 9 0.55 5 0.71 4 0.62 8 0.76 9 1.06 13 1.22 28 1.05 17 0.86 12 1.10 24 1.11 24[C19] 1.63 19 1.46 9 1.58 15 1.70 18 1.40 8 1.81 26 1.69 21 1.07 15 0.69 17 0.86 15 1.16 18 0.99 24 0.94 22[C20] 0.63 15 0.62 9 0.50 6 0.51 10 0.69 9 0.52 12 0.57 13 0.30 4 1.25 34 0.72 12 0.82 12 0.81 22 0.79 19[C20] 1.48 34 0.95 13 0.68 8 1.46 25 0.93 12 1.27 27 1.23 26 1.33 16 1.10 28 1.16 18 0.85 11 1.24 28 1.25 27[C20] 0.91 22 1.42 21 1.80 22 1.09 22 1.37 18 1.22 29 1.21 27 1.39 19 0.66 18 1.13 19 1.32 19 0.99 25 0.98 23[C21] 0.67 16 0.50 9 0.39 12 0.47 11 0.43 7 0.59 16 0.43 12 - - - - - - 0.24 1 - - - -[C21] 0.86 20 0.71 12 1.10 33 0.94 19 0.87 14 0.95 24 1.16 30 - - - - 0.93 5 0.27 1 0.17 1 0.61 7[C21] 1.46 36 1.76 32 1.50 47 1.56 37 1.70 28 1.45 41 1.43 39 - - - - 2.06 12 2.42 10 2.82 19 2.39 30[C22] 0.79 23 0.43 11 0.66 22 0.62 19 0.48 11 0.83 26 0.71 23 - - - - - - 2.88 1 - - - -[C22] 1.03 29 1.16 28 1.86 60 1.25 33 1.12 25 1.17 34 1.37 41 - - - - - - - - - - - -[C22] 1.18 35 1.42 37 0.51 17 1.16 36 1.40 32 1.01 33 0.95 30 - - - - 2.92 6 - - - - 2.94 14[C23] 1.04 32 0.76 23 1.03 34 0.89 29 0.75 22 1.12 36 1.04 34 - - - - - - 2.88 1 - - - -[C23] 1.17 35 1.24 35 1.86 60 1.49 42 1.12 32 1.55 46 1.71 52 - - - - - - - - - - - -[C23] 0.79 25 1.01 31 0.15 5 0.69 23 1.13 33 0.39 13 0.28 9 - - - - - - - - - - - -[C24] 0.68 5 0.91 4 0.58 6 1.16 6 1.09 4 0.81 6 1.09 6 0.82 16 0.58 13 1.05 26 0.83 17 1.06 31 1.21 37[C24] 0.84 6 0.49 2 0.79 8 0.44 2 0.55 2 0.87 6 0.98 5 1.20 21 1.14 24 0.95 22 1.26 23 1.27 31 1.20 33[C24] 1.46 11 1.57 7 1.61 17 1.32 7 1.35 5 1.30 10 0.93 5 1.00 20 1.28 29 1.00 25 0.94 19 0.70 19 0.60 18[C25] 0.55 8 0.93 6 0.56 6 0.63 7 1.05 6 0.47 7 0.51 7 0.72 10 0.96 24 1.02 18 0.98 15 0.92 25 0.97 25[C25] 0.49 7 0.66 4 0.77 8 0.42 4 0.71 4 0.51 7 0.63 8 1.27 16 1.36 32 1.09 18 1.03 14 1.19 27 1.00 23[C25] 1.93 29 1.38 9 1.66 18 1.86 21 1.23 7 1.95 30 1.86 25 1.04 15 0.71 18 0.90 16 0.99 15 0.91 23 1.03 26[C26] 0.86 2 1.18 6 0.34 6 0.96 2 0.50 1 0.47 6 0.48 6 - - - - 0.96 23 0.94 19 - - - -[C26] 1.32 3 0.63 3 0.93 16 1.66 3 1.52 3 1.01 12 0.70 8 - - - - 0.95 21 1.01 18 - - - -[C26] 0.84 2 1.16 6 1.72 31 0.47 1 0.99 2 1.50 20 1.81 22 - - - - 1.09 26 1.05 21 - - - -[C27] 0.71 8 0.49 1 0.56 3 0.69 6 1.19 6 0.89 3 0.65 2 2.78 92 2.39 76 0.66 13 0.58 9 2.69 95 2.81 96[C27] 1.00 11 2.10 4 0.96 5 0.93 7 0.61 3 0.96 3 1.39 4 0.10 3 0.44 13 1.19 22 1.30 18 0.07 2 0.03 1[C27] 1.29 15 0.49 1 1.47 8 1.36 12 1.19 6 1.14 4 0.99 3 0.06 2 0.15 5 1.16 23 1.16 18 0.03 1 0.03 1

SM-53

Page 54: SUPPLEMENTARY MATERIAL · Web viewTable SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the

Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER

13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count

[C28] 0.62 6 0.79 4 0.43 4 0.69 6 0.92 4 0.56 7 0.60 7 0.73 10 0.89 22 1.01 19 0.94 15 0.75 20 0.85 22[C28] 0.74 7 0.84 4 0.99 9 0.53 4 0.70 3 0.61 7 0.46 5 1.14 14 1.42 33 1.15 20 0.99 14 1.30 29 1.17 27[C28] 1.61 16 1.36 7 1.58 15 1.70 15 1.37 6 1.78 23 1.92 22 1.14 16 0.72 18 0.85 16 1.07 17 1.00 25 0.99 25[C29] 0.82 3 0.98 2 0.44 4 0.96 3 1.00 2 0.74 4 1.06 4 0.39 5 0.11 1 0.73 14 0.51 8 0.38 6 0.71 17[C29] 0.56 2 1.58 3 1.14 10 0.74 2 1.52 3 1.40 7 0.57 2 1.28 15 1.28 11 1.24 22 1.30 18 0.98 13 1.30 28[C29] 1.59 6 0.49 1 1.42 13 1.26 4 0.50 1 0.89 5 1.35 5 1.35 18 1.62 15 1.04 20 1.23 19 1.68 25 1.02 24[C30] 1.00 5 1.18 4 0.54 4 0.89 4 1.19 4 0.82 5 0.77 5 0.88 12 1.07 28 1.03 19 1.05 16 0.86 21 0.93 23[C30] 0.62 3 0.95 3 0.70 5 0.77 3 0.91 3 0.71 4 0.82 5 1.06 13 1.19 29 1.17 20 0.96 13 1.22 25 1.13 25[C30] 1.36 7 0.87 3 1.74 13 1.31 6 0.89 3 1.43 9 1.41 9 1.07 15 0.76 20 0.81 15 0.99 15 0.96 22 0.95 23[C31] 1.12 3 0.84 2 0.60 3 0.64 2 1.00 2 1.08 4 0.87 3 0.99 22 1.26 33 1.18 33 1.13 26 1.30 39 1.31 41[C31] 1.54 4 1.35 3 0.82 4 1.48 4 1.52 3 0.87 3 1.25 4 1.00 20 1.10 27 0.92 24 0.88 18 1.16 29 1.14 32[C31] 0.37 1 0.83 2 1.57 8 0.94 3 0.50 1 1.04 4 0.89 3 1.01 23 0.64 17 0.89 25 0.97 22 0.54 15 0.56 17[C32] 0.62 5 0.68 3 0.37 6 0.72 4 0.69 3 0.49 5 0.56 6 - - - - 0.13 2 0.23 3 0.06 1 0.23 5[C32] 0.77 6 0.97 4 0.75 12 1.04 5 0.70 3 0.75 7 0.71 7 0.93 8 - - 1.33 19 1.05 12 1.08 16 1.37 27[C32] 1.58 13 1.34 6 1.86 31 1.24 7 1.60 7 1.71 18 1.72 18 2.03 20 - - 1.56 24 1.73 22 1.94 32 1.45 31[C33] 1.28 3 1.18 2 0.60 2 1.16 2 1.19 2 1.97 4 0.97 2 1.89 58 1.60 32 2.32 72 1.87 56 2.24 68 2.51 82[C33] 0.88 2 0.63 1 0.92 3 0.67 1 0.61 1 1.07 2 1.04 2 0.87 24 0.80 15 0.55 16 0.83 22 0.47 12 0.31 9[C33] 0.84 2 1.16 2 1.47 5 1.13 2 1.19 2 - - 0.99 2 0.25 8 0.59 12 0.10 3 0.27 8 0.14 4 0.09 3

SM-54