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Supplementary material for

Predicting Ionic Liquid Melting Points using Machine Learning

Vishwesh Venkatraman, Sigvart Evjen, Hanna K. Knuutila, Anne Fiksdahl and Bjørn Kare Alsberg

1

Table S1: Molecular structures of the cations (prefixed with ”C”) and anions (prefixed with ”A”).

Cation/Anion Structure Cation/Anion StructureC0001 C0791

C0002 C0792

C0003 C0793

C0004 C0794

C0005 C0795

C0006 C0796

C0007 C0797

C0008 C0798

C0009 C0799

C0010 C0800

C0011 C0801

C0012 C0802

C0013 C0803

C0014 C0804

Continued on next page

2

Table S1 – Continued from previous pageCation/Anion Structure Cation/Anion Structure

C0015 C0805

C0016 C0806

C0017 C0807

C0018 C0808

C0019 C0809

C0020 C0810

C0021 C0811

C0022 C0812

C0023 C0813

C0024 C0814

C0025 C0815

C0026 C0816

C0027 C0817

C0029 C0818


3


C0030 C0819

C0031 C0820

C0032 C0821

C0033 C0822

C0034 C0823

C0035 C0824

C0036 C0825

C0037 C0826

C0038 C0827

C0039 C0828

C0040 C0829

C0041 C0830

C0042 C0831

C0043 C0832


4


C0044 C0833

C0045 C0834

C0046 C0835

C0047 C0836

C0048 C0837

C0049 C0838

C0050 C0839

C0051 C0840

C0052 C0841

C0053 C0842

C0054 C0843

C0055 C0844

C0056 C0845

C0057 C0846

C0058 C0847


5


C0059 C0849

C0060 C0850

C0061 C0851

C0062 C0852

C0063 C0853

C0064 C0854

C0065 C0855

C0066 C0856

C0067 C0857

C0068 C0858

C0069 C0859

C0070 C0860

C0071 C0861

C0072 C0862

C0073 C0863


6


C0074 C0864

C0075 C0865

C0076 C0866

C0077 C0867

C0078 C0868

C0079 C0869

C0080 C0870

C0081 C0871

C0082 C0872

C0083 C0873

C0084 C0874

C0085 C0875

C0086 C0876


7


C0087 C0877

C0088 C0878

C0089 C0879

C0090 C0880

C0091 C0881

C0092 C0882

C0093 C0883

C0094 C0884

C0095 C0885

C0096 C0886

C0097 C0887

C0099 C0888

C0100 C0889

C0101 C0890


8


C0102 C0891

C0103 C0892

C0104 C0893

C0105 C0894

C0106 C0895

C0107 C0896

C0108 C0898

C0109 C0899

C0110 C0900

C0111 C0902

C0112 C0903

C0113 C0904


9


C0114 C0905

C0115 C0906

C0116 C0907

C0117 C0908

C0118 C0909

C0119 C0910

C0120 C0911

C0121 C0912

C0122 C0913

C0123 C0914

C0124 C0915

C0125 C0916

C0126 C0917


10


C0127 C0918

C0128 C0920

C0129 C0921

C0130 C0922

C0131 C0923

C0132 C0924

C0133 C0925

C0134 C0926

C0135 C0927

C0136 C0928

C0137 C0929

C0138 C0930


11


C0139 C0931

C0140 C0932

C0141 C0933

C0142 C0934

C0143 C0935

C0144 C0936

C0145 C0937

C0147 C0938

C0148 C0939

C0149 C0941

C0152 C0942

C0153 C0943

C0154 C0944

C0155 C0945

C0156 C0946


12


C0157 C0947

C0158 C0948

C0159 C0949

C0160 C0950

C0161 C0951

C0162 C0952

C0163 C0953

C0164 C0954

C0165 C0955

C0166 C0956

C0167 C0957

C0168 C0958

C0169 C0959

C0170 C0960


13


C0171 C0961

C0172 C0962

C0173 C0963

C0174 C0964

C0175 C0965

C0176 C0966

C0177 C0967

C0178 C0968

C0179 C0969

C0180 C0970

C0181 C0971

C0182 C0972

C0183 C0973

C0184 C0974


14


C0185 C0975

C0186 C0976

C0187 C0977

C0188 C0978

C0189 C0979

C0190 C0980

C0191 C0981

C0192 C0982

C0193 C0983

C0194 C0984

C0195 C0985

C0196 C0986

C0197 C0987

C0198 C0988


15


C0199 C0989

C0200 C0990

C0201 C0991

C0202 C0992

C0203 C0993

C0204 C0994

C0205 C0995

C0206 C0996

C0207 C0997

C0208 C0998

C0209 C0999

C0210 C1000

C0211 C1001

C0212 C1002


16


C0213 C1003

C0214 C1004

C0215 C1005

C0216 C1006

C0217 C1007

C0218 C1008

C0219 C1009

C0220 C1010

C0221 C1011

C0222 C1012

C0223 C1013

C0224 C1014

C0225 C1015


17


C0226 C1016

C0227 C1017

C0228 C1018

C0229 C1019

C0230 C1020

C0231 C1021

C0232 C1022

C0233 C1023

C0234 C1024

C0235 C1025

C0236 C1026

C0237 C1027

C0238 C1028

C0239 C1029


18


C0241 C1030

C0242 C1032

C0243 C1033

C0244 C1034

C0246 C1035

C0247 C1036

C0248 C1037

C0249 C1038

C0250 C1039

C0251 C1040

C0252 C1041

C0253 C1042

C0254 C1043

C0255 C1044

C0256 C1045


19


C0257 C1046

C0258 C1047

C0259 C1048

C0260 C1049

C0261 C1050

C0262 C1051

C0263 C1052

C0264 C1053

C0265 C1054

C0266 C1055

C0267 C1056

C0268 C1057

C0269 C1058

C0270 C1059


20


C0271 C1060

C0272 C1061

C0273 C1062

C0274 C1063

C0275 C1064

C0276 C1065

C0277 C1066

C0278 C1067

C0279 C1068

C0280 C1069

C0281 C1070

C0282 C1072

C0283 C1073

C0284 C1075


21


C0285 C1076

C0286 C1077

C0287 C1078

C0288 C1079

C0289 C1080

C0290 C1081

C0291 C1083

C0292 C1084

C0293 C1085

C0294 C1086

C0296 C1087

C0297 C1088

C0298 C1089

C0300 C1090

C0301 C1091


22


C0302 C1092

C0303 C1093

C0304 C1094

C0305 C1095

C0306 C1096

C0308 C1097

C0309 C1098

C0310 C1099

C0312 C1100

C0313 C1101

C0315 C1102

C0316 C1103

C0317 C1104

C0318 C1105


23


C0319 C1106

C0320 C1107

C0321 C1108

C0322 C1109

C0323 C1110

C0324 C1111

C0325 C1112

C0326 C1113

C0327 C1114

C0328 C1115

C0329 C1116

C0330 C1117

C0331 C1118

C0332 C1119


24


C0334 C1120

C0335 C1121

C0336 C1123

C0337 C1124

C0338 C1125

C0339 C1126

C0340 C1127

C0341 C1128

C0342 C1129

C0343 C1130

C0344 C1131

C0345 C1132

C0346 C1133

C0347 C1134


25


C0348 C1135

C0349 C1136

C0350 C1137

C0351 C1138

C0352 C1139

C0353 C1140

C0354 C1141

C0355 C1142

C0357 C1143

C0358 C1144

C0359 C1145

C0360 C1146


26


C0361 C1147

C0362 C1148

C0363 C1149

C0364 C1150

C0365 C1151

C0366 C1152

C0367 C1153

C0368 C1154

C0369 C1155

C0370 C1156

C0371 C1157

C0372 C1158

C0373 C1160

C0374 C1161

C0375 C1163


27


C0376 C1164

C0377 C1165

C0378 C1166

C0379 C1167

C0380 C1168

C0382 C1169

C0383 C1170

C0384 C1171

C0385 C1173

C0386 C1174

C0387 C1175

C0388 C1176


28


C0389 C1177

C0390 C1178

C0391 C1179

C0392 C1180

C0393 C1181

C0394 C1182

C0395 C1183

C0396 C1184

C0397 C1185

C0398 C1186

C0399 C1187

C0400 C1188

C0401 C1189

C0402 C1190

C0403 C1191


29


C0404 C1192

C0405 C1193

C0406 C1194

C0408 C1195

C0409 C1196

C0411 C1197

C0412 C1198

C0413 C1199

C0414 C1200

C0415 C1201

C0416 C1202

C0417 C1203

C0418 C1204

C0419 C1205


30


C0420 C1206

C0421 C1207

C0423 C1208

C0424 C1209

C0425 C1210

C0426 C1211

C0428 C1212

C0429 C1213

C0430 C1214

C0431 C1215

C0432 C1216

C0433 C1217

C0434 C1218

C0435 C1219

C0436 C1220


31


C0437 C1221

C0438 C1222

C0439 C1223

C0440 C1224

C0441 C1225

C0442 C1226

C0443 C1227

C0444 C1228

C0445 C1229

C0446 C1230

C0447 C1231

C0448 C1232

C0449 C1233

C0450 C1234


32


C0451 C1235

C0452 C1236

C0453 C1237

C0454 C1238

C0455 C1239

C0456 C1240

C0457 C1241

C0458 C1242

C0459 C1243

C0460 C1244

C0461 C1245

C0462 C1246

C0463 C1247

C0464 C1248


33


C0465 C1249

C0466 C1250

C0467 C1251

C0468 C1252

C0469 C1254

C0470 C1255

C0471 C1256

C0472 C1257

C0473 C1258

C0474 C1259

C0475 C1260

C0476 C1261

C0477 C1262


34


C0478 C1263

C0479 C1266

C0480 C1267

C0481 C1268

C0482 C1269

C0483 C1270

C0484 C1271

C0485 C1272

C0486 C1273

C0487 C1274

C0488 C1275

C0489 C1276

C0490 C1277

C0491 C1278


35


C0492 C1279

C0493 C1280

C0494 C1281

C0495 C1288

C0496 C1289

C0497 C1306

C0498 C1309

C0499 C1323

C0500 C1324

C0501 C1428

C0502 C1488

C0503 C1490

C0504 C1505

C0505 C1537

C0506 C1541


36


C0507 C1550

C0508 C1560

C0509 C1562

C0510 C1591

C0511 C1593

C0512 C1600

C0513 C1602

C0514 C1604

C0515 C1683

C0516 C1757

C0517 C1758

C0518 C1867

C0519 C1976

C0520 C1977


37


C0521 C1980

C0522 C1982

C0523 C1984

C0524 C1985

C0525 C1988

C0526 C1990

C0527 C1991

C0528 C1992

C0529 C1993

C0530 C1996

C0531 C2000

C0532 C2003

C0533 C2004

C0534 C2006

C0535 C2007


38


C0536 C2010

C0537 C2011

C0538 C2012

C0539 C2013

C0540 C2014

C0541 C2015

C0542 C2016

C0543 C2017

C0544 C2018

C0545 C2020

C0546 C2021

C0547 C2022

C0550 C2023


39


C0551 C2024

C0552 C2025

C0553 C2030

C0554 C2031

C0557 C2032

C0558 C2033

C0559 C2038

C0560 C2039

C0561 C2040

C0562 C2041

C0563 C2043

C0564 C2044


40


C0565 C2045

C0568 C2046

C0569 C2047

C0570 C2048

C0571 C2049

C0573 C2050

C0574 C2051

C0575 C2054

C0576 C2055

C0577 C2056

C0578 C2057

C0579 C2058

C0580 C2059

C0581 C2060

C0582 C2061


41


C0583 C2062

C0584 C2063

C0585 C2064

C0586 C2065

C0587 C2066

C0588 C2067

C0589 C2068

C0590 C2069

C0591 C2070

C0592 C2071

C0593 C2072

C0594 C2073

C0595 C2074

C0596 C2075

C0597 C2076


42


C0598 C2077

C0599 C2078

C0600 C2079

C0601 C2080

C0602 C2081

C0603 C2082

C0604 C2083

C0605 C2084

C0606 C2085

C0607 C2086

C0608 C2087

C0609 C2088

C0610 C2089

C0611 C2090

C0612 C2091


43


C0613 C2092

C0614 C2093

C0615 C2094

C0616 C2095

C0617 C2096

C0618 C2097

C0619 C2098

C0620 C2099

C0621 C2100

C0622 C2103

C0623 C2107

C0625 C2108

C0626 C2109

C0627 C2110

C0628 C2115


44


C0629 C2117

C0630 C2119

C0631 C2158

C0632 C2159

C0633 C2160

C0634 C2173

C0635 C2174

C0636 C2175

C0638 C2176

C0639 C2177

C0640 C2178

C0641 C2179

C0642 C2180

C0643 A0002


45


C0644 A0003

C0645 A0004

C0646 A0005

C0647 A0006

C0648 A0007

C0649 A0008

C0650 A0009

C0651 A0010

C0652 A0011

C0653 A0012


46


C0654 A0013

C0655 A0014

C0656 A0015

C0658 A0017

C0659 A0019

C0660 A0020

C0661 A0021

C0662 A0024

C0663 A0025

C0664 A0026

C0665 A0027


47


C0666 A0028

C0668 A0029

C0669 A0030

C0670 A0031

C0671 A0032

C0672 A0033

C0673 A0034

C0674 A0035

C0675 A0036

C0676 A0037

C0677 A0038

C0678 A0039

C0679 A0040


48


C0680 A0041

C0681 A0043

C0682 A0044

C0683 A0047

C0684 A0048

C0685 A0049

C0686 A0050

C0687 A0051

C0688 A0054

C0689 A0055

C0690 A0056


49


C0691 A0058

C0693 A0061

C0694 A0062

C0695 A0063

C0696 A0064

C0697 A0065

C0698 A0067

C0699 A0069

C0700 A0070

C0701 A0071

C0702 A0073

C0703 A0074

C0704 A0075


50


C0705 A0077

C0706 A0078

C0708 A0079

C0709 A0080

C0710 A0081

C0711 A0083

C0712 A0084

C0713 A0085

C0715 A0086

C0716 A0087

C0717 A0088

C0718 A0089


51


C0719 A0090

C0720 A0091

C0721 A0092

C0722 A0093

C0723 A0094

C0724 A0095

C0725 A0096

C0726 A0097

C0727 A0098

C0728 A0099

C0729 A0100

C0730 A0101


52


C0731 A0102

C0732 A0103

C0733 A0104

C0734 A0105

C0735 A0106

C0736 A0107

C0737 A0109

C0738 A0110

C0739 A0111

C0740 A0114

C0741 A0117

C0742 A0120

C0743 A0121


53


C0744 A0161

C0745 A0179

C0746 A0180

C0747 A0186

C0749 A0188

C0750 A0207

C0751 A0230

C0752 A0260

C0753 A0261

C0754 A0266

C0755 A0320

C0756 A0324

C0757 A0325


54


C0758 A0326

C0759 A0327

C0760 A0328

C0761 A0329

C0763 A0330

C0764 A0331

C0765 A0333

C0766 A0334

C0767 A0336

C0768 A0337

C0769 A0338

C0770 A0339


55


C0771 A0340

C0772 A0341

C0773 A0342

C0774 A0343

C0775 A0344

C0776 A0345

C0777 A0346

C0778 A0347

C0779 A0348

C0780 A0349

C0781 A0350

C0782 A0351


56


C0783 A0352

C0784 A0353

C0785 A0354

C0786 A0356

C0787 A0357

C0788 A0358

C0789 A0379

C0790 A0380

57

Table S2: The table details the cations and anions for which experimental melting points (Tm) areavailable.

Cation Anion Tm ReferenceC0582 A0033 72 [187]C0582 A0004 41 [187]C0582 A0051 157 [187]C0582 A0020 37 [187]C0582 A0048 9 [187]C0582 A0067 11 [187]C0582 A0090 70 [187]C0582 A0084 84 [187]C0582 A0011 116 [187]C0582 A0064 51 [160]C0582 A0087 -23 [160]C0481 A0033 58 [187]C0481 A0004 60 [187]C0481 A0051 21 [187]C0481 A0090 31 [187]C0481 A0084 8 [187]C0958 A0033 125 [227]C0958 A0020 103 [109]C0958 A0048 22 [14]C0958 A0064 52 [19]C0958 A0008 15 [300]C0958 A0043 27 [300]C0958 A0009 11 [300]C0958 A0021 16 [300]C1130 A0033 181 [187]C1130 A0004 176 [187]C1130 A0051 64 [187]C1130 A0048 22 [187]C1130 A0067 15 [187]C1130 A0090 84 [187]C1130 A0084 119 [187]C1130 A0011 115 [187]C0460 A0033 80 [249]C0460 A0069 79 [180]C0460 A0008 -20 [300]C0460 A0043 1 [300]C0460 A0009 8 [300]C0460 A0021 -4 [300]C0460 A0002 -14 [302]C0460 A0041 -9 [302]C0460 A0025 16 [302]C0460 A0048 -16 [115]C0460 A0067 -1 [180]C0460 A0056 -21 [14]C0460 A0034 3 [164]C0460 A0062 55 [267]C0460 A0090 38 [267]C0460 A0027 -13 [115]C0460 A0079 28 [269]C0460 A0078 -16 [245]C0460 A0044 5 [14]C0460 A0065 -65 [14]C0460 A0071 -37 [113]C0460 A0064 -14 [269]C0460 A0087 -45 [269]C0460 A0088 -47 [233]C0460 A0003 39 [180]C0460 A0055 -10 [31]C0460 A0085 9 [14]C0460 A0015 -6 [14]C0553 A0033 178 [187]C0553 A0004 144 [187]C0553 A0051 7 [187]C0553 A0067 -19 [187]C0553 A0090 75 [187]C0553 A0084 33 [187]C1125 A0048 -40 [19]C1125 A0084 45 [19]C0064 A0084 23 [19]C0811 A0033 60 [75]C0811 A0020 -17 [184]C0811 A0008 -21 [300]C0811 A0043 -42 [300]C0811 A0009 -5 [300]C0811 A0021 -12 [300]C0811 A0048 -87 [184]C0811 A0079 34 [210]C0811 A0011 40 [180]C0854 A0069 114 [180]C0854 A0048 16 [180]C0854 A0028 29 [210]C0854 A0011 102 [180]


58

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0291 A0033 67 [154]C0291 A0008 2 [300]C0291 A0043 -9 [300]C0291 A0084 27 [19]C0291 A0011 26 [21]C0505 A0069 -72 [154]C0505 A0006 104 [182]C0505 A0013 104 [251]C0505 A0075 90 [251]C0505 A0043 -42 [300]C0505 A0029 -85 [298]C0505 A0048 -9 [10]C0505 A0056 -6 [14]C0505 A0084 16 [275]C0505 A0079 20 [14]C0505 A0077 -17 [245]C0505 A0086 -15 [245]C0505 A0078 -61 [245]C0505 A0064 -40 [19]C0505 A0087 -20 [14]C0505 A0085 -10 [14]C0782 A0006 82 [182]C0782 A0048 -9 [68]C0782 A0007 64 [29]C0835 A0048 -8 [14]C0835 A0084 2 [14]C0835 A0079 21 [14]C0835 A0064 -40 [19]C0190 A0033 -75 [14]C0190 A0006 82 [182]C0190 A0043 -10 [300]C0190 A0048 -7 [41]C0190 A0084 29 [14]C0190 A0071 -50 [113]C0698 A0004 49 [125]C0293 A0006 69 [182]C0293 A0048 7 [68]C1006 A0033 55 [75]C0810 A0004 126 [125]C0810 A0084 27 [6]C0810 A0011 130 [68]C0497 A0084 45 [6]C0290 A0006 75 [182]C0290 A0011 -40 [14]C0577 A0048 37 [68]C0577 A0011 103 [68]C0895 A0011 38 [197]C0496 A0011 48 [197]C0509 A0011 14 [68]C0242 A0030 70 [265]C1108 A0048 48 [68]C1108 A0011 52 [68]C0038 A0011 57 [197]C0280 A0011 -30 [260]C0515 A0033 38 [27]C0515 A0006 85 [182]C0515 A0048 -2 [68]C0515 A0030 79 [138]C0515 A0011 32 [68]C0241 A0020 21 [109]C0723 A0033 97 [27]C0723 A0004 -5 [19]C0723 A0020 34 [284]C0723 A0048 17 [20]C0723 A0084 40 [20]C0723 A0011 60 [284]C0723 A0006 72 [182]C0658 A0020 49 [109]C0665 A0033 19 [20]C0665 A0004 54 [44]C0665 A0020 38 [284]C0665 A0048 34 [20]C0665 A0084 50 [20]C0665 A0011 73 [97]C0059 A0020 55 [109]C0976 A0033 42 [20]C0976 A0004 40 [20]C0976 A0020 46 [284]C0976 A0048 42 [20]C0976 A0084 58 [20]C0976 A0011 75 [215]C0081 A0033 53 [20]C0081 A0020 67 [109]C0081 A0048 45 [20]C0081 A0084 66 [20]C0081 A0011 80 [97]


59

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0130 A0004 60 [20]C0495 A0033 17 [300]C0495 A0008 17 [300]C0495 A0043 -21 [300]C0288 A0069 141 [282]C0288 A0020 64 [282]C0288 A0048 42 [282]C1107 A0069 91 [282]C1107 A0020 25 [282]C1107 A0048 16 [282]C0431 A0069 78 [282]C0856 A0069 74 [282]C0399 A0048 45 [119]C0399 A0084 73 [119]C0987 A0020 54 [203]C0627 A0020 57 [203]C0073 A0020 69 [203]C1018 A0020 71 [203]C0076 A0020 79 [203]C0852 A0033 61 [290]C0852 A0011 23 [290]C0145 A0048 -43 [144]C0145 A0011 77 [92]C0159 A0079 43 [210]C0584 A0028 40 [210]C0082 A0069 69 [189]C0816 A0004 126 [189]C1030 A0069 133 [189]C0591 A0048 128 [189]C0448 A0020 35 [299]C0448 A0011 78 [299]C0197 A0033 50 [299]C0197 A0020 20 [299]C0197 A0011 35 [299]C0083 A0033 80 [299]C0083 A0020 -72 [299]C0083 A0029 -77 [299]C0083 A0011 75 [299]C0196 A0033 32 [299]C0196 A0020 -72 [299]C0196 A0011 -60 [299]C0249 A0020 -81 [88]C0249 A0011 -50 [88]C0166 A0020 -64 [88]C0166 A0011 -53 [88]C0739 A0020 -83 [88]C0739 A0011 -62 [88]C0393 A0020 -76 [88]C0393 A0011 -66 [88]C0226 A0020 -80 [88]C0226 A0011 -64 [88]C0094 A0020 -65 [88]C0094 A0011 -93 [88]C0257 A0048 -56 [231]C0742 A0048 -57 [231]C0892 A0048 -50 [231]C0705 A0011 54 [294]C0668 A0011 51 [294]C1077 A0011 125 [294]C0435 A0011 46 [294]C1139 A0033 137 [110]C0221 A0011 65 [92]C0878 A0011 63 [92]C0489 A0004 67 [92]C0489 A0048 44 [92]C0489 A0011 65 [92]C0733 A0029 -80 [298]C0316 A0020 -81 [298]C0316 A0029 -89 [298]C0188 A0029 -59 [298]C0253 A0020 67 [77]C0253 A0029 -55 [298]C1026 A0029 -87 [298]C0088 A0029 -70 [298]C0239 A0029 38 [298]C0630 A0004 58 [264]C0630 A0020 42 [264]C0630 A0011 93 [264]C1084 A0011 71 [289]C0528 A0033 65 [77]C0528 A0020 -23 [77]C0841 A0084 73 [138]C0841 A0030 114 [138]C0210 A0033 194 [180]C1086 A0033 189 [75]C0162 A0033 188 [180]


60

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0162 A0004 141 [180]C0162 A0067 25 [180]C0162 A0084 109 [19]C0162 A0064 59 [19]C0305 A0048 -39 [14]C0305 A0084 6 [19]C0443 A0031 16 [177]C0443 A0048 -22 [19]C0443 A0084 35 [19]C0148 A0033 138 [180]C0052 A0048 15 [14]C0052 A0067 34 [180]C0052 A0011 78 [180]C0862 A0048 28 [19]C0862 A0084 113 [19]C1098 A0020 37 [14]C1098 A0007 70 [29]C1098 A0079 60 [244]C1098 A0086 13 [245]C1098 A0078 -14 [245]C1098 A0058 36 [116]C1098 A0011 40 [135]C0888 A0084 -38 [229]C0571 A0033 105 [299]C0571 A0020 40 [299]C0571 A0011 85 [299]C0140 A0051 172 [278]C0140 A0090 163 [278]C1004 A0048 84 [123]C1036 A0048 -5 [41]C0673 A0004 6 [12]C0398 A0004 12 [12]C0003 A0004 16 [12]C1134 A0048 47 [123]C0214 A0048 -22 [14]C0517 A0051 186 [278]C0517 A0090 161 [278]C0904 A0051 146 [278]C0904 A0090 65 [278]C0503 A0069 213 [180]C0503 A0048 118 [180]C0503 A0011 166 [180]C0523 A0020 268 [125]C0459 A0048 29 [84]C0459 A0054 57 [84]C0459 A0030 120 [84]C0235 A0004 173 [84]C0235 A0048 69 [84]C0235 A0054 92 [84]C0235 A0030 143 [84]C0826 A0069 54 [279]C0583 A0051 63 [279]C0178 A0090 99 [279]C0554 A0004 85 [279]C0554 A0090 70 [279]C0550 A0084 33 [172]C0550 A0048 69 [172]C0172 A0048 55 [172]C0706 A0048 53 [172]C0579 A0048 62 [172]C0992 A0048 28 [172]C0074 A0048 22 [172]C1094 A0020 52 [172]C0522 A0084 46 [172]C0711 A0004 211 [173]C0593 A0090 1 [278]C0391 A0051 86 [278]C0391 A0090 54 [276]C0391 A0073 43 [223]C0125 A0051 55 [278]C0125 A0090 66 [278]C0125 A0019 -38 [277]C0125 A0035 80 [277]C0890 A0090 118 [278]C0689 A0090 147 [278]C0689 A0035 92 [277]C0771 A0090 97 [278]C0175 A0051 68 [278]C0175 A0090 98 [278]C0781 A0048 -55 [231]C0430 A0051 91 [276]C0430 A0090 121 [276]C0218 A0019 102 [276]C0218 A0035 137 [277]C0218 A0014 64 [277]C0218 A0051 83 [276]


61

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0218 A0090 69 [276]C0326 A0051 108 [276]C0326 A0090 -62 [276]C0007 A0051 138 [276]C0007 A0090 159 [276]C0007 A0035 153 [277]C0442 A0035 156 [277]C0058 A0035 102 [277]C1039 A0011 101 [295]C0322 A0004 88 [295]C0322 A0020 85 [295]C0322 A0011 113 [295]C1003 A0069 115 [280]C1003 A0048 49 [280]C0277 A0051 90 [280]C0277 A0020 98 [280]C0277 A0048 81 [280]C0801 A0051 128 [280]C0801 A0020 130 [280]C0801 A0048 70 [280]C0801 A0084 137 [280]C0902 A0090 87 [65]C0902 A0073 50 [223]C0298 A0090 31 [65]C0154 A0090 34 [65]C0936 A0090 10 [65]C0216 A0090 49 [65]C0405 A0004 131 [223]C0411 A0048 105 [164]C0411 A0056 115 [158]C0411 A0034 14 [164]C0411 A0032 48 [209]C0411 A0054 200 [95]C0411 A0079 198 [83]C0411 A0030 167 [95]C0411 A0039 74 [233]C0411 A0088 88 [233]C0876 A0056 -10 [158]C0876 A0054 40 [95]C0876 A0079 176 [83]C0876 A0030 120 [95]C0152 A0056 -35 [158]C0152 A0027 -18 [115]C0152 A0054 80 [95]C0152 A0030 80 [95]C0315 A0020 78 [217]C0315 A0008 -18 [303]C0315 A0043 22 [303]C0315 A0009 53 [303]C0315 A0021 61 [303]C0315 A0056 -55 [158]C0315 A0032 -58 [209]C0315 A0054 63 [95]C0315 A0079 94 [83]C0315 A0030 115 [95]C0315 A0012 112 [87]C0315 A0087 81 [291]C0821 A0056 -55 [158]C0821 A0032 -55 [209]C0821 A0054 86 [95]C0821 A0079 120 [83]C0821 A0030 137 [95]C1153 A0048 -42 [144]C0397 A0079 117 [83]C1075 A0064 38 [160]C1075 A0024 -32 [160]C1091 A0020 -18 [303]C1091 A0048 -21 [303]C1091 A0008 -4 [303]C1091 A0043 26 [303]C0141 A0020 12 [303]C0141 A0008 -16 [303]C0141 A0043 -3 [303]C0155 A0074 -4 [166]C0044 A0048 -42 [144]C0867 A0010 88 [103]C0867 A0036 152 [103]C0728 A0008 -16 [303]C0728 A0043 -15 [303]C0728 A0009 -9 [303]C0728 A0021 20 [303]C0137 A0020 146 [303]C0137 A0008 12 [303]C0137 A0043 41 [303]C0137 A0009 81 [303]C0137 A0021 92 [303]


62

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0168 A0020 92 [217]C0168 A0084 47 [217]C0645 A0048 45 [237]C1100 A0069 85 [237]C1100 A0048 19 [237]C0502 A0069 111 [237]C0502 A0048 36 [237]C0734 A0020 15 [69]C0734 A0048 26 [186]C0734 A0078 3 [245]C0734 A0031 11 [177]C0527 A0011 106 [97]C0527 A0006 64 [182]C0209 A0011 124 [97]C0428 A0011 126 [97]C0279 A0011 126 [97]C0845 A0031 10 [177]C1109 A0011 55 [97]C0853 A0011 56 [97]C0721 A0011 68 [97]C0676 A0011 71 [97]C0701 A0011 74 [97]C0620 A0011 75 [97]C0844 A0011 87 [97]C0222 A0011 88 [97]C0233 A0033 101 [297]C0233 A0020 62 [297]C0233 A0048 -65 [297]C0233 A0011 95 [297]C0062 A0078 -11 [245]C0541 A0048 33 [231]C1057 A0048 18 [231]C0570 A0048 36 [231]C1008 A0048 62 [230]C1008 A0084 88 [230]C0096 A0048 67 [230]C0096 A0084 98 [230]C0063 A0048 52 [230]C0063 A0084 104 [230]C1150 A0048 94 [230]C1150 A0084 109 [230]C1087 A0004 95 [41]C1083 A0004 222 [41]C0425 A0048 15 [41]C0791 A0048 10 [41]C0061 A0004 196 [41]C0009 A0004 119 [41]C0009 A0048 -2 [41]C0787 A0048 37 [41]C0777 A0012 90 [274]C0663 A0006 72 [182]C0619 A0006 31 [182]C0516 A0069 137 [149]C0516 A0020 111 [149]C0516 A0011 136 [149]C0681 A0011 42 [149]C0310 A0020 217 [164]C0310 A0048 45 [164]C0310 A0056 -1 [93]C0310 A0034 32 [164]C0598 A0034 32 [164]C0913 A0048 -8 [165]C0729 A0056 -28 [93]C0985 A0048 136 [15]C0767 A0048 105 [164]C0767 A0034 -10 [164]C0284 A0020 46 [39]C0284 A0048 5 [167]C0243 A0048 19 [164]C0243 A0034 10 [164]C0243 A0074 19 [166]C0091 A0048 129 [164]C0091 A0034 29 [164]C0441 A0048 96 [168]C0247 A0048 41 [164]C0247 A0034 -3 [164]C0717 A0048 45 [164]C0982 A0020 -16 [39]C0982 A0061 51 [275]C0231 A0048 -14 [168]C0597 A0048 129 [164]C0597 A0034 20 [164]C0597 A0007 26 [29]C0595 A0061 47 [275]C0918 A0061 48 [275]C0687 A0048 105 [164]


63

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0687 A0067 83 [180]C0687 A0034 20 [164]C0687 A0074 69 [166]C0687 A0080 5 [245]C0687 A0038 -9 [245]C0687 A0078 -13 [245]C0687 A0003 46 [180]C0025 A0020 158 [39]C0025 A0048 -8 [168]C0156 A0048 15 [168]C0156 A0055 7 [31]C0709 A0020 126 [39]C0709 A0048 27 [164]C1011 A0048 140 [168]C0907 A0048 148 [168]C0973 A0048 5 [164]C0910 A0004 100 [71]C0656 A0048 105 [236]C0656 A0007 96 [29]C0352 A0048 20 [168]C0352 A0032 -54 [209]C0352 A0054 62 [95]C0352 A0030 109 [95]C0297 A0048 90 [180]C0297 A0080 80 [245]C0297 A0038 -4 [245]C0297 A0078 -8 [245]C0297 A0003 59 [180]C0319 A0056 -43 [158]C0319 A0030 50 [95]C0832 A0048 25 [163]C0832 A0034 16 [166]C0832 A0074 25 [166]C0234 A0048 -8 [183]C0234 A0031 -50 [14]C0020 A0004 74 [71]C0565 A0033 -9 [14]C0565 A0048 11 [163]C0034 A0004 63 [71]C1093 A0048 31 [163]C0512 A0004 75 [71]C0079 A0048 31 [163]C0446 A0020 163 [198]C1138 A0020 205 [198]C1138 A0048 41 [198]C0394 A0069 82 [198]C0394 A0051 78 [198]C0394 A0020 70 [198]C0394 A0011 104 [198]C0394 A0064 73 [198]C0179 A0020 43 [198]C0864 A0020 71 [198]C0099 A0020 88 [198]C0962 A0020 71 [198]C0662 A0020 57 [198]C0823 A0020 46 [198]C0840 A0020 43 [198]C0934 A0020 99 [198]C0934 A0048 47 [198]C0213 A0020 151 [198]C0686 A0020 126 [198]C0272 A0020 186 [301]C0272 A0048 14 [301]C0272 A0008 95 [301]C0272 A0043 54 [301]C0272 A0009 57 [301]C0272 A0021 54 [301]C0981 A0020 165 [301]C0981 A0048 9 [301]C0981 A0008 -3 [301]C0981 A0043 15 [301]C0981 A0009 50 [301]C0981 A0021 60 [301]C0452 A0020 54 [301]C0452 A0048 37 [301]C0452 A0008 77 [301]C0452 A0043 30 [301]C0452 A0009 23 [301]C0452 A0021 50 [301]C0918 A0020 4 [301]C0918 A0008 8 [301]C0918 A0043 -33 [301]C0918 A0021 -28 [301]C0406 A0008 -22 [301]C0260 A0020 56 [301]C0260 A0008 10 [301]


64

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0260 A0043 3 [301]C0260 A0009 6 [301]C0260 A0021 11 [301]C0979 A0020 60 [171]C0979 A0006 36 [182]C0979 A0026 -8 [171]C0979 A0048 -39 [171]C0979 A0090 13 [171]C0979 A0030 78 [138]C0979 A0080 4 [245]C0979 A0038 -5 [245]C0979 A0078 -2 [245]C0979 A0017 -22 [171]C0979 A0011 59 [171]C0979 A0012 -23 [171]C0979 A0087 -23 [171]C0979 A0024 4 [171]C0979 A0070 -7 [171]C0979 A0047 18 [171]C0176 A0048 26 [291]C0623 A0010 -10 [102]C0623 A0037 -83 [102]C0623 A0036 -82 [102]C0623 A0005 -65 [102]C0932 A0090 22 [14]C0932 A0010 -93 [102]C0932 A0037 -65 [102]C0932 A0036 -65 [102]C0932 A0005 52 [102]C0134 A0010 -11 [102]C0134 A0037 -96 [102]C0134 A0036 -92 [102]C0134 A0005 -86 [102]C0036 A0010 97 [103]C0036 A0005 103 [103]C0036 A0015 6 [14]C0903 A0037 91 [103]C0903 A0005 124 [103]C0287 A0010 84 [103]C0287 A0005 71 [103]C0779 A0037 63 [103]C0779 A0005 140 [103]C0868 A0048 76 [292]C0473 A0048 3 [166]C0843 A0048 48 [166]C0843 A0090 9 [100]C0843 A0017 40 [100]C0843 A0087 87 [100]C0843 A0024 -15 [100]C0688 A0048 35 [70]C0449 A0090 51 [100]C0449 A0024 -82 [17]C0449 A0044 99 [100]C0818 A0004 76 [23]C0818 A0069 86 [23]C0332 A0004 54 [23]C0332 A0069 45 [23]C0813 A0004 58 [23]C0813 A0069 95 [23]C0822 A0004 75 [23]C0822 A0069 73 [23]C0225 A0090 45 [67]C0225 A0031 31 [67]C0225 A0089 29 [67]C0230 A0007 89 [29]C0230 A0049 49 [29]C0482 A0012 119 [87]C0873 A0090 8 [67]C0873 A0031 7 [67]C0873 A0089 32 [67]C0514 A0020 28 [202]C0514 A0062 -2 [202]C0358 A0020 56 [202]C0358 A0090 36 [202]C0745 A0090 85 [202]C0329 A0017 -11 [62]C0679 A0024 13 [100]C0647 A0090 4 [14]C0647 A0064 67 [32]C0647 A0024 50 [100]C0600 A0024 2 [100]C0600 A0015 21 [14]C0546 A0024 12 [100]C0511 A0024 26 [100]C0040 A0024 -1 [100]C0603 A0024 47 [100]


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Table S2 – Continued from previous pageCation Anion Tm ReferenceC0488 A0017 -12 [63]C0157 A0017 -9 [63]C0016 A0017 -7 [63]C0695 A0056 83 [138]C0695 A0084 109 [138]C0695 A0007 151 [138]C0695 A0015 88 [138]C1056 A0056 117 [138]C1056 A0084 83 [138]C1056 A0030 150 [138]C1056 A0007 194 [138]C1056 A0015 116 [138]C1115 A0048 7 [248]C0716 A0048 -3 [248]C0542 A0004 175 [185]C0542 A0020 166 [24]C0542 A0011 218 [24]C0205 A0020 231 [24]C0205 A0011 270 [24]C0035 A0033 149 [24]C0035 A0020 163 [24]C0035 A0011 161 [24]C1058 A0004 202 [24]C1058 A0020 206 [24]C1058 A0011 218 [24]C0313 A0011 164 [24]C0268 A0090 72 [90]C0268 A0063 75 [90]C0641 A0090 74 [90]C0304 A0090 3 [90]C1152 A0051 6 [90]C0046 A0051 39 [90]C0046 A0090 31 [90]C0164 A0051 28 [90]C0164 A0090 7 [90]C0164 A0011 -15 [273]C1029 A0051 128 [90]C1029 A0090 57 [90]C0568 A0051 78 [90]C0568 A0090 6 [90]C1019 A0051 94 [90]C1019 A0090 65 [90]C0409 A0033 46 [221]C0926 A0048 150 [15]C0872 A0048 118 [164]C0872 A0034 19 [15]C0057 A0033 101 [33]C0057 A0004 95 [33]C0057 A0090 60 [33]C1119 A0020 39 [37]C1119 A0011 40 [37]C0189 A0004 60 [37]C0455 A0004 70 [37]C0990 A0031 19 [177]C0010 A0048 21 [166]C0010 A0034 7 [166]C0010 A0074 40 [166]C0730 A0084 91 [66]C0738 A0048 97 [248]C0519 A0048 55 [248]C0161 A0048 17 [248]C1136 A0048 13 [248]C1114 A0048 14 [248]C0678 A0048 10 [248]C0638 A0004 59 [248]C0722 A0071 33 [113]C0870 A0071 1 [113]C1044 A0004 150 [290]C1044 A0048 -42 [144]C0318 A0051 91 [130]C0318 A0090 58 [130]C0318 A0011 86 [130]C0700 A0090 58 [130]C0700 A0084 68 [130]C0700 A0011 80 [130]C0793 A0011 72 [130]C0056 A0011 62 [130]C0440 A0010 62 [103]C0440 A0037 86 [103]C0440 A0036 72 [103]C0440 A0005 102 [103]C0561 A0048 29 [131]C0750 A0020 66 [303]C0750 A0048 35 [303]C0750 A0009 69 [303]C0750 A0021 76 [303]


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Table S2 – Continued from previous pageCation Anion Tm ReferenceC1051 A0020 85 [303]C1051 A0048 85 [303]C1051 A0008 1 [303]C1051 A0021 126 [303]C0961 A0063 85 [132]C0420 A0051 133 [278]C0746 A0069 121 [276]C0746 A0051 51 [276]C0371 A0069 124 [276]C0371 A0051 140 [276]C0371 A0090 94 [276]C0991 A0048 44 [130]C0991 A0011 41 [130]C0543 A0020 -12 [303]C0543 A0048 12 [303]C0543 A0043 -4 [303]C0543 A0009 53 [303]C0543 A0021 54 [303]C0401 A0043 1 [303]C0401 A0009 10 [303]C0401 A0021 18 [303]C0635 A0078 -7 [245]C0675 A0048 -14 [231]C0778 A0033 186 [111]C0778 A0020 116 [111]C0778 A0090 111 [111]C0778 A0011 101 [111]C0784 A0020 78 [111]C0784 A0090 159 [111]C0784 A0064 82 [111]C0474 A0020 76 [111]C0474 A0064 78 [111]C0251 A0090 134 [111]C0023 A0090 105 [111]C0491 A0090 44 [111]C0914 A0090 49 [111]C0492 A0020 -18 [111]C0492 A0048 -17 [111]C0492 A0090 61 [111]C0492 A0081 38 [111]C0492 A0015 62 [111]C0923 A0090 105 [111]C0964 A0090 -17 [111]C0964 A0081 -25 [111]C0278 A0090 -12 [111]C1001 A0090 -16 [111]C0416 A0090 74 [111]C0031 A0090 -17 [111]C0101 A0090 -14 [111]C0508 A0090 75 [111]C0654 A0090 92 [111]C0980 A0004 39 [105]C0163 A0069 55 [105]C0001 A0069 55 [105]C1079 A0048 71 [122]C0192 A0040 -79 [122]C0086 A0048 26 [122]C0945 A0048 40 [122]C0117 A0048 32 [122]C0881 A0084 84 [13]C0429 A0084 82 [13]C0881 A0064 58 [13]C0429 A0064 41 [13]C0881 A0069 144 [13]C0429 A0069 123 [13]C0203 A0048 44 [155]C0710 A0048 3 [155]C1014 A0030 146 [218]C1014 A0084 102 [218]C0905 A0030 106 [218]C0773 A0030 99 [218]C0958 A0030 95 [218]C0958 A0084 37 [218]C0182 A0011 141 [30]C0319 A0011 167 [30]C0319 A0048 24 [30]C0411 A0044 95 [270]C0103 A0044 99 [270]C0871 A0083 -80 [270]C0963 A0044 113 [270]C0561 A0044 45 [270]C0561 A0083 -68 [270]C1053 A0027 15 [104]C0533 A0027 21 [104]C1053 A0048 7 [104]C0533 A0048 26 [104]


67

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0863 A0048 68 [170]C0790 A0020 54 [170]C0664 A0048 8 [118]C0519 A0027 -16 [246]C0161 A0027 -35 [246]C1114 A0027 -14 [246]C0915 A0027 -18 [246]C0237 A0048 26 [272]C0121 A0048 -17 [272]C0669 A0048 -28 [272]C0055 A0044 38 [272]C0149 A0083 21 [272]C0865 A0044 -31 [272]C1135 A0083 -30 [272]C1013 A0050 -33 [272]C0493 A0027 0 [247]C0493 A0048 40 [247]C0433 A0027 -6 [247]C0433 A0048 13 [247]C0608 A0027 -5 [247]C0505 A0020 -82 [82]C0190 A0020 -82 [82]C0290 A0020 79 [82]C0505 A0011 10 [82]C0190 A0011 -61 [82]C0505 A0033 65 [82]C0958 A0044 35 [82]C0377 A0004 182 [252]C0755 A0004 200 [252]C1101 A0004 185 [252]C0685 A0004 163 [252]C0766 A0004 71 [252]C0486 A0004 98 [252]C0633 A0004 187 [252]C0803 A0004 154 [252]C0713 A0004 194 [252]C0576 A0004 187 [252]C0875 A0004 117 [252]C0998 A0004 212 [252]C0075 A0004 221 [252]C0523 A0004 268 [252]C1078 A0004 283 [252]C0323 A0004 201 [252]C0498 A0004 206 [252]C0702 A0004 283 [252]C0842 A0004 272 [252]C0487 A0004 135 [252]C1158 A0004 268 [252]C0544 A0004 229 [252]C0439 A0004 202 [252]C0317 A0004 225 [252]C0639 A0004 100 [252]C0122 A0004 155 [252]C0500 A0004 83 [252]C0461 A0004 284 [252]C0795 A0004 89 [252]C1127 A0004 202 [252]C0212 A0004 115 [252]C0809 A0004 156 [252]C0646 A0004 130 [252]C0860 A0004 134 [252]C0718 A0004 200 [252]C0467 A0004 120 [252]C0095 A0004 199 [252]C0169 A0004 117 [252]C0191 A0004 190 [252]C0839 A0004 138 [252]C1009 A0004 137 [252]C0972 A0004 141 [252]C0609 A0004 166 [252]C0564 A0004 138 [252]C1052 A0004 171 [252]C0618 A0004 140 [252]C0238 A0004 184 [252]C1055 A0004 174 [252]C0421 A0004 144 [252]C0014 A0004 170 [252]C0051 A0004 159 [252]C0547 A0004 105 [252]C0652 A0004 176 [252]C1154 A0004 190 [252]C1047 A0004 168 [252]C0560 A0004 130 [252]C1037 A0004 156 [252]C1092 A0004 169 [252]C0984 A0004 250 [252]


68

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0960 A0004 196 [252]C1025 A0004 178 [252]C0783 A0004 224 [252]C0792 A0004 120 [252]C0592 A0004 115 [252]C0885 A0004 115 [252]C1132 A0004 49 [252]C1069 A0004 82 [252]C0613 A0004 51 [252]C0861 A0004 155 [252]C0080 A0004 157 [252]C0977 A0004 181 [252]C0894 A0004 91 [252]C0340 A0004 154 [252]C0181 A0004 129 [252]C1081 A0004 155 [252]C1123 A0004 126 [252]C0106 A0004 134 [252]C0414 A0004 194 [252]C0424 A0004 220 [252]C0887 A0004 231 [252]C0312 A0004 197 [252]C0403 A0004 79 [252]C0246 A0004 142 [252]C1021 A0004 180 [252]C0019 A0004 186 [252]C0126 A0004 153 [252]C0594 A0004 147 [252]C0382 A0004 164 [252]C0929 A0004 180 [252]C0343 A0004 149 [252]C0261 A0004 179 [252]C1146 A0004 158 [252]C0070 A0004 176 [252]C1099 A0004 145 [252]C0858 A0004 212 [252]C0184 A0004 223 [252]C1124 A0004 231 [252]C0366 A0004 239 [252]C0950 A0004 172 [252]C1151 A0004 138 [252]C0540 A0004 166 [252]C1063 A0004 85 [252]C1145 A0004 178 [252]C0653 A0004 184 [252]C1073 A0004 203 [252]C0691 A0004 240 [252]C1042 A0004 232 [252]C1155 A0004 147 [252]C1023 A0004 216 [252]C0201 A0004 209 [252]C0643 A0004 158 [252]C0912 A0004 182 [252]C0785 A0004 251 [252]C0077 A0004 89 [252]C0011 A0004 273 [252]C0375 A0004 104 [252]C0648 A0004 116 [252]C0877 A0004 132 [252]C0590 A0004 174 [252]C0292 A0004 206 [252]C1096 A0004 154 [252]C0725 A0004 181 [252]C0041 A0004 152 [252]C1113 A0004 161 [252]C0276 A0004 158 [252]C0361 A0004 250 [252]C0045 A0004 94 [252]C0200 A0004 225 [252]C1111 A0004 172 [252]C0300 A0004 199 [252]C0683 A0004 211 [252]C0808 A0004 222 [252]C0874 A0004 134 [252]C0900 A0004 156 [252]C0466 A0004 216 [252]C0255 A0004 65 [252]C0463 A0004 118 [252]C0585 A0004 107 [252]C0966 A0004 175 [252]C0236 A0004 184 [252]C1010 A0004 184 [252]C0105 A0004 43 [252]C0335 A0004 171 [252]C0254 A0004 167 [252]C0828 A0004 12 [252]


69



70



71



72



73



74



75

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0814 A0004 121 [252]C0250 A0004 121 [252]C0789 A0004 122 [252]C0751 A0004 123 [252]C0273 A0004 127 [252]C0282 A0004 128 [252]C0370 A0004 133 [252]C0659 A0004 133 [252]C1110 A0004 137 [252]C0925 A0004 140 [252]C1041 A0004 140 [252]C0328 A0004 141 [252]C0223 A0004 142 [252]C0338 A0004 144 [252]C0879 A0004 144 [252]C1065 A0004 146 [252]C0325 A0004 147 [252]C0965 A0004 149 [252]C0599 A0004 150 [252]C0033 A0004 154 [252]C0478 A0004 155 [252]C1020 A0004 155 [252]C0167 A0004 157 [252]C1060 A0004 157 [252]C0847 A0004 160 [252]C0092 A0004 161 [252]C0660 A0004 163 [252]C0327 A0004 164 [252]C0378 A0004 166 [252]C0364 A0004 167 [252]C1121 A0004 168 [252]C0259 A0004 169 [252]C0520 A0004 170 [252]C0067 A0004 173 [252]C0607 A0004 175 [252]C1059 A0004 175 [252]C0400 A0004 176 [252]C0131 A0004 178 [252]C0345 A0004 179 [252]C0054 A0004 180 [252]C0882 A0004 184 [252]C0642 A0004 185 [252]C0402 A0004 186 [252]C0551 A0004 187 [252]C0650 A0004 188 [252]C0109 A0004 189 [252]C0587 A0004 190 [252]C0935 A0004 191 [252]C0891 A0004 193 [252]C0108 A0004 196 [252]C0631 A0004 199 [252]C0423 A0004 199 [252]C0921 A0004 199 [252]C0922 A0004 199 [252]C0274 A0004 200 [252]C0315 A0048 -5 [142]C1160 A0048 27 [142]C1161 A0048 26 [142]C0460 A0091 20 [73]C1163 A0092 29 [22]C1163 A0054 29 [22]C1164 A0092 43 [22]C1164 A0087 48 [22]C1164 A0024 63 [22]C1164 A0054 70 [22]C0287 A0092 63 [22]C0287 A0087 45 [22]C0287 A0024 28 [22]C0287 A0054 72 [22]C0287 A0093 87 [22]C0287 A0007 88 [22]C0932 A0054 71 [22]C1165 A0092 -18 [22]C1165 A0054 55 [22]C0473 A0054 24 [22]C0473 A0007 72 [22]C1166 A0092 -7 [22]C1166 A0087 48 [22]C1166 A0024 36 [22]C1166 A0054 45 [22]C1166 A0007 78 [22]C1167 A0092 -4 [22]C1167 A0087 31 [22]C1167 A0024 11 [22]C1167 A0054 122 [22]C1167 A0007 33 [22]


76

Table S2 – Continued from previous pageCation Anion Tm ReferenceC1169 A0044 36 [1]C1170 A0004 87 [1]C1170 A0048 27 [1]C1171 A0004 62 [1]C1171 A0083 32 [1]C1171 A0048 19 [1]C0870 A0004 92 [1]C1173 A0004 40 [1]C1174 A0004 83 [1]C1174 A0048 49 [1]C1175 A0004 60 [1]C1176 A0004 82 [1]C1177 A0004 86 [1]C1178 A0004 95 [1]C1179 A0004 73 [1]C1180 A0004 49 [1]C1181 A0004 96 [1]C1182 A0004 54 [1]C0741 A0033 89 [4]C0708 A0033 66 [4]C0786 A0033 29 [4]C1035 A0033 -30 [4]C0559 A0033 -20 [4]C1183 A0048 42 [152]C1196 A0033 20 [3]C1197 A0033 70 [3]C1198 A0033 78 [3]C1199 A0033 71 [3]C1200 A0033 48 [3]C0182 A0033 24 [3]C1201 A0033 53 [3]C1202 A0033 19 [3]C1203 A0033 23 [3]C1204 A0033 39 [3]C0460 A0020 15 [72]C0460 A0097 7 [72]C0460 A0084 -10 [72]C1184 A0004 237 [36]C1184 A0048 61 [36]C1184 A0020 186 [36]C1184 A0056 138 [36]C1185 A0004 222 [36]C1185 A0048 50 [36]C1185 A0020 116 [36]C1185 A0056 68 [36]C0406 A0020 8 [35]C1193 A0020 36 [35]C1194 A0020 6 [35]C0406 A0087 36 [35]C1193 A0087 40 [35]C1194 A0087 31 [35]C1195 A0087 34 [35]C1190 A0004 181 [200]C1191 A0024 23 [200]C1190 A0024 56 [200]C1192 A0087 50 [200]C1168 A0033 84 [145]C1168 A0004 90 [145]C1168 A0069 73 [145]C1168 A0090 80 [145]C1168 A0030 78 [145]C1168 A0094 266 [145]C1168 A0095 224 [145]C1186 A0048 54 [74]C1188 A0011 66 [195]C1189 A0011 89 [195]C0297 A0096 -18 [195]C0297 A0079 54 [195]C1187 A0096 5 [195]C0190 A0096 24 [195]C0290 A0096 35 [195]C0315 A0096 359 [195]C1205 A0033 33 [271]C1206 A0033 41 [271]C1207 A0033 40 [271]C0728 A0033 58 [271]C1208 A0033 88 [271]C1205 A0048 -25 [271]C1206 A0048 12 [271]C1207 A0048 -23 [271]C1208 A0048 -20 [271]C1209 A0098 24 [79]C1216 A0098 7 [79]C0519 A0100 17 [79]C0519 A0099 44 [79]C1211 A0099 16 [79]


77

Table S2 – Continued from previous pageCation Anion Tm ReferenceC1210 A0099 5 [79]C1212 A0099 16 [79]C1213 A0099 11 [79]C1210 A0102 -28 [79]C0352 A0098 60 [79]C1215 A0098 29 [79]C1215 A0099 -15 [79]C1219 A0099 51 [79]C1220 A0099 39 [79]C1220 A0048 49 [79]C1214 A0048 -10 [79]C0190 A0099 33 [79]C0190 A0101 34 [79]C1218 A0099 92 [79]C1217 A0098 58 [79]C1223 A0004 105 [147]C1224 A0004 82 [147]C1221 A0033 44 [147]C1222 A0033 30 [147]C1223 A0015 40 [147]C1224 A0015 50 [147]C1225 A0015 48 [147]C0687 A0020 71 [150]C0687 A0011 77 [150]C0756 A0020 162 [150]C0756 A0011 179 [150]C0352 A0020 88 [150]C0352 A0011 162 [150]C1226 A0020 101 [150]C1226 A0011 88 [150]C1227 A0069 240 [121]C1227 A0048 70 [121]C1228 A0069 190 [121]C1229 A0069 124 [121]C1230 A0004 180 [213]C1231 A0004 149 [213]C1232 A0004 87 [213]C1233 A0004 81 [240]C1234 A0004 80 [240]C1235 A0004 81 [240]C1236 A0004 142 [207]C1237 A0004 109 [283]C1238 A0004 159 [283]C0233 A0004 83 [146]C1239 A0004 183 [146]C1240 A0004 194 [146]C1241 A0004 160 [146]C1242 A0004 124 [146]C1243 A0004 139 [146]C1244 A0004 142 [146]C1245 A0004 120 [146]C1246 A0004 173 [146]C1247 A0004 152 [146]C1248 A0004 182 [146]C1249 A0004 192 [146]C1250 A0004 137 [146]C1251 A0004 142 [146]C1252 A0004 199 [146]C0364 A0048 44 [146]C1240 A0048 51 [146]C1245 A0048 48 [146]C1251 A0048 58 [146]C1252 A0048 62 [146]C0958 A0054 91 [18]C0460 A0054 31 [18]C0811 A0054 40 [18]C0505 A0054 74 [18]C0782 A0054 77 [18]C0290 A0054 38 [18]C0515 A0054 57 [18]C0811 A0103 19 [18]C0505 A0103 57 [18]C0782 A0103 54 [18]C0190 A0103 66 [18]C0811 A0104 32 [18]C0505 A0104 53 [18]C0811 A0105 47 [18]C0460 A0106 19 [18]C1254 A0107 130 [178]C1254 A0088 88 [178]C1254 A0017 62 [178]C1255 A0048 23 [98]C1256 A0048 34 [98]C1257 A0048 29 [98]C1258 A0048 -8.5 [98]C1259 A0048 24 [98]


78

Table S2 – Continued from previous pageCation Anion Tm ReferenceC1260 A0048 32 [98]C0152 A0084 77 [59]C1261 A0055 89 [59]C1262 A0004 10 [76]C1263 A0004 17 [76]C1262 A0056 -2 [76]C1263 A0056 6 [76]C1266 A0011 122 [117]C1267 A0011 139 [117]C1268 A0011 86 [117]C1269 A0011 86 [117]C1270 A0011 61 [117]C1271 A0048 14 [268]C1272 A0033 277 [139]C1273 A0063 93 [156]C1274 A0048 3 [281]C0584 A0048 0 [281]C1275 A0048 11 [281]C1276 A0048 50 [107]C1277 A0048 32 [107]C1278 A0048 17 [107]C1279 A0011 55 [107]C1280 A0048 -12 [214]C0598 A0048 -18 [214]C1281 A0048 -6 [214]C0519 A0109 11 [238]C0519 A0110 21 [238]C1210 A0111 -9 [238]C0471 A0048 -8 [143]C0649 A0048 36 [143]C1199 A0179 71 [226]C1199 A0180 69 [226]C0872 A0179 166 [226]C1976 A0048 -37 [2]C1977 A0048 69 [256]C1167 A0020 74 [153]C1167 A0084 109 [153]C1167 A0079 148 [153]C1167 A0207 110 [153]C1167 A0096 120 [153]C1980 A0048 85 [262]C1982 A0048 75 [262]C1984 A0048 112 [262]C1982 A0011 114 [262]C1985 A0048 80 [262]C1985 A0011 163 [262]C0152 A0048 7 [217]C0155 A0048 9 [217]C1988 A0011 74 [151]C1990 A0011 114 [151]C1991 A0011 85 [151]C1992 A0011 87 [151]C1993 A0011 113 [151]C1996 A0011 48 [151]C1188 A0067 38 [5]C0473 A0320 43 [228]C0473 A0030 68 [228]C0473 A0064 9 [228]C1272 A0048 134 [222]C2000 A0261 28 [120]C2000 A0056 9 [120]C2000 A0073 92 [120]C2003 A0261 58 [120]C0473 A0073 80 [120]C2004 A0073 75 [120]C0733 A0056 17 [224]C2006 A0056 49 [224]C2007 A0056 59 [224]C0460 A0006 140 [148]C0460 A0327 175 [148]C0190 A0327 68 [148]C2020 A0006 109 [148]C2020 A0327 215 [148]C2021 A0006 136 [148]C2021 A0327 216 [148]C2015 A0048 24 [263]C2016 A0048 16 [263]C2017 A0048 24 [263]C1223 A0048 29 [263]C2013 A0033 38 [250]C2014 A0004 44 [250]C2010 A0048 92 [232]C2010 A0067 36 [232]C2011 A0048 63 [232]C2012 A0048 105 [232]C2012 A0067 132 [232]


79

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0687 A0328 55 [208]C0460 A0328 40 [208]C0505 A0328 35 [208]C0290 A0328 10 [208]C1098 A0328 35 [208]C0505 A0329 9 [208]C0505 A0330 -3 [208]C0505 A0331 33 [208]C0505 A0333 22 [208]C0505 A0334 78 [208]C0505 A0336 70 [208]C2018 A0049 101 [16]C2018 A0337 228 [16]C1490 A0338 64 [16]C1490 A0339 39 [16]C1490 A0049 72 [16]C1490 A0337 54 [16]C2022 A0340 57 [199]C2022 A0341 74 [199]C2022 A0342 101 [199]C2023 A0340 68 [199]C2023 A0341 55 [199]C2023 A0342 76 [199]C2024 A0340 63 [199]C2024 A0341 61 [199]C2024 A0342 72 [199]C0639 A0027 -23 [259]C0316 A0027 -3 [259]C0639 A0048 4 [259]C2030 A0079 186 [34]C2031 A0020 48 [94]C2032 A0048 -58 [94]C2033 A0048 47 [94]C2031 A0048 -52 [94]C1199 A0326 115 [106]C0297 A0326 119 [106]C1199 A0344 145 [106]C0297 A0344 150 [106]C0231 A0345 17 [108]C0156 A0345 65 [108]C0981 A0345 91 [108]C1488 A0345 47 [108]C0161 A0345 35 [108]C0315 A0067 9 [7]C0152 A0067 6 [7]C0411 A0067 133 [7]C1119 A0048 33 [8]C1288 A0020 28 [11]C0460 A0114 10 [25]C1289 A0084 30 [26]C1187 A0048 -1 [26]C2097 A0090 123 [28]C2038 A0069 100 [38]C0234 A0051 110 [38]C0565 A0069 123 [38]C0832 A0015 50 [38]C2039 A0090 72 [38]C0297 A0004 122 [38]C0297 A0090 119 [38]C0832 A0004 103 [38]C0297 A0033 41 [38]C0234 A0020 94 [38]C0234 A0090 72 [38]C2038 A0051 105 [38]C0565 A0051 126 [38]C0234 A0004 104 [38]C2039 A0069 98 [38]C2039 A0004 108 [38]C0565 A0004 96 [38]C2040 A0004 122 [38]C0832 A0090 114 [38]C2039 A0051 103 [38]C2041 A0048 84 [40]C1550 A0004 99 [45]C1560 A0004 86 [45]C1537 A0004 82 [45]C1199 A0054 62 [47]C1309 A0030 56 [50]C0460 A0083 -37 [54]C0460 A0011 60 [56]C0460 A0030 50 [57]C0290 A0033 12 [46]C1683 A0064 7 [61]C2043 A0056 10 [61]C0514 A0090 32 [55]C0064 A0048 -11 [58]


80

Table S2 – Continued from previous pageCation Anion Tm ReferenceC0845 A0030 52 [52]C0845 A0048 18 [53]C2044 A0030 131 [53]C1289 A0030 51 [53]C0067 A0030 152 [53]C1604 A0048 44 [60]C0871 A0048 85 [49]C0137 A0015 31 [49]C1309 A0084 65 [51]C0315 A0015 22 [48]C2045 A0051 128 [64]C2046 A0011 52 [68]C2047 A0048 37 [68]C2046 A0048 48 [68]C2047 A0011 103 [68]C0505 A0044 -4 [78]C0961 A0090 121 [80]C0315 A0071 4 [81]C0162 A0048 25 [85]C1490 A0064 42 [89]C1490 A0084 41 [89]C1490 A0121 -50 [89]C1199 A0260 26 [91]C0597 A0044 33 [96]C1758 A0083 53 [96]C0876 A0083 25 [96]C1166 A0017 81 [99]C2041 A0017 129 [99]C2041 A0012 116 [99]C0449 A0120 106 [100]C0505 A0017 29 [101]C0290 A0048 -23 [112]C1428 A0020 102 [114]C1098 A0033 93 [124]C1867 A0048 46 [126]C2049 A0048 17 [126]C2050 A0085 6 [129]C2051 A0073 38 [133]C0315 A0117 20 [136]C2050 A0055 -9 [137]C0315 A0055 -7 [137]C1226 A0346 74 [150]C0062 A0048 30 [155]C1324 A0048 0 [155]C0062 A0056 -33 [157]C0203 A0056 3 [157]C0397 A0048 8 [159]C0821 A0048 3 [159]C1226 A0048 14 [159]C0141 A0071 0 [161]C2054 A0048 36 [162]C1306 A0048 6 [169]C0482 A0161 96 [174]C2055 A0048 -47 [176]C2056 A0048 16 [176]C2025 A0048 -21 [176]C2058 A0011 38 [179]C0152 A0011 110 [179]C1199 A0011 225 [179]C0460 A0348 53 [180]C2050 A0003 39 [180]C0052 A0033 138 [180]C1757 A0048 55 [188]C0448 A0230 93 [188]C2059 A0054 122 [190]C2060 A0020 68 [190]C2061 A0054 92 [190]C2062 A0020 145 [190]C2061 A0020 80 [190]C2059 A0020 113 [190]C2063 A0004 45 [191]C2064 A0004 265 [191]C2022 A0004 247 [191]C0845 A0079 70 [193]C0845 A0084 38 [193]C0290 A0079 32 [193]C0290 A0084 5 [193]C0290 A0056 -5 [193]C2065 A0069 87 [193]C1087 A0084 91 [192]C1600 A0069 82 [192]C1602 A0084 17 [192]C2066 A0084 74 [192]C1600 A0084 76 [192]C1087 A0056 -1 [192]C2065 A0056 53 [192]


81

Table S2 – Continued from previous pageCation Anion Tm ReferenceC1087 A0015 13 [192]C1600 A0015 -38 [192]C2067 A0015 20 [192]C1600 A0020 56 [192]C1109 A0033 87 [196]C1323 A0033 79 [196]C1289 A0033 111 [196]C2068 A0033 76 [196]C0844 A0033 112 [196]C0701 A0033 110 [196]C0721 A0033 95 [196]C2069 A0266 -35 [206]C2070 A0266 33 [206]C2071 A0266 24 [206]C2072 A0266 -14 [206]C2073 A0266 9 [206]C0527 A0266 115 [206]C0428 A0266 105 [206]C0514 A0266 50 [206]C2074 A0266 72 [206]C0337 A0044 62 [211]C1196 A0044 38 [211]C0155 A0004 250 [212]C2040 A0349 263 [216]C0297 A0017 172 [219]C2075 A0033 72 [220]C2076 A0033 64 [220]C2077 A0033 92 [220]C1541 A0033 92 [220]C1309 A0033 77 [220]C2078 A0033 108 [220]C0876 A0048 91 [234]C0876 A0020 66 [234]C0315 A0004 204 [234]C2079 A0069 92 [235]C2079 A0033 124 [235]C2080 A0069 72 [235]C2080 A0033 64 [235]C2081 A0033 51 [235]C2082 A0033 119 [235]C2081 A0069 113 [235]C2081 A0051 93 [235]C2083 A0048 45 [239]C0841 A0048 42 [239]C1095 A0048 19 [241]C0515 A0084 23 [243]C1187 A0350 2 [253]C0315 A0028 98 [253]C0876 A0028 155 [253]C0482 A0028 30 [253]C0482 A0079 163 [253]C0515 A0020 7 [254]C0482 A0048 33 [255]C0062 A0054 62 [255]C0062 A0084 32 [255]C0979 A0064 12 [258]C0315 A0084 5 [257]C0811 A0069 18 [257]C2084 A0020 125 [261]C2084 A0030 120 [261]C2084 A0054 105 [261]C2084 A0084 128 [261]C0505 A0114 34 [266]C2085 A0090 -54 [279]C0178 A0051 -56 [279]C0826 A0090 -57 [279]C0826 A0051 -52 [279]C0583 A0090 -56 [279]C0554 A0051 -46 [279]C0175 A0069 116 [278]C0391 A0069 101 [278]C0593 A0351 110 [278]C2086 A0051 116 [278]C2086 A0090 124 [278]C0420 A0090 94 [278]C0689 A0051 123 [278]C0267 A0048 -16 [281]C2087 A0011 118 [287]C0062 A0011 103 [286]C2088 A0084 -14 [288]C2089 A0084 20 [288]C2090 A0084 -6 [288]C2091 A0084 -14 [288]C2092 A0084 16 [288]C2093 A0084 17 [288]C2094 A0084 -19 [288]


82

Table S2 – Continued from previous pageCation Anion Tm ReferenceC2095 A0048 48 [293]C2096 A0051 88 [304]C0482 A0064 32 [194]C0482 A0352 71 [194]C0482 A0186 39 [194]C0482 A0350 23 [194]C0482 A0353 47 [194]C0482 A0354 48 [194]C0482 A0188 64 [194]C1273 A0347 110 [175]C1505 A0343 10 [204]C0505 A0343 6 [204]C0527 A0341 -34 [204]C0527 A0340 -31 [204]C0428 A0340 6.5 [204]C1562 A0004 156 [42]C2098 A0004 188 [42]C2099 A0004 56 [42]C2100 A0341 121 [205]C1428 A0341 120 [205]C1163 A0341 83 [205]C1164 A0341 143 [205]C2103 A0325 38 [43]C1197 A0324 -21 [296]C2022 A0356 79 [134]C2023 A0356 -15 [134]C0514 A0356 12 [134]C0505 A0357 17 [242]C0315 A0357 16 [242]C1095 A0357 56 [242]C0979 A0357 11 [242]C2107 A0069 134 [141]C2108 A0069 114 [141]C2109 A0069 83 [141]C2110 A0069 73 [141]C2048 A0048 84 [9]C2057 A0048 53 [9]C2115 A0358 -36 [86]C2119 A0341 64 [181]C2119 A0340 37 [181]C2119 A0342 27 [181]C2160 A0020 56 [190]C2062 A0011 125 [190]C2059 A0011 95 [190]C2061 A0011 102 [190]C2060 A0011 61 [190]C2158 A0011 62 [190]C2159 A0011 39 [190]C2160 A0011 43 [190]C2117 A0048 4 [127]C2174 A0004 202 [128]C2174 A0048 90 [128]C2173 A0069 230 [128]C2173 A0056 130 [128]C2173 A0379 174 [128]C0871 A0380 40 [201]C0155 A0380 60 [201]C0137 A0380 64 [201]C1591 A0380 40 [201]C1593 A0380 20 [201]C2175 A0380 19 [201]C2176 A0380 -27 [201]C2177 A0380 37 [201]C2178 A0380 60 [201]C2179 A0380 46 [201]C2180 A0380 46 [201]

83

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120

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Melting Point (°C)

Figure F1: Histogram of the ionic liquid melting points.

84

Table S3: For each regression model, a number of parameters were varied to achieve the best possibleperformance. In each case, the number of variables used is list as the first number. For GBM: numberof trees, maximum nodes per tree, learning Rate and the minimum number of observations in trees’terminal nodes; Cubist: boosting iterations and the number nearest neighbors in the training set; RF:the number of variables randomly sampled at each split, number of trees set to 500; k-nn: the numberof neighbours used; SVR: sigma value for the radial basis kernel, regularization term in the Lagrangeformulation; PLSR: number of components.

Method Parameters RMSEcv R2cv RMSEtest R2

test

PLSR 104/7 55 0.50 58 0.53SVR 104/0.02/3 47 0.64 46 0.65k-nn 34/9 47 0.64 49 0.61RF 19/5 44 0.67 46 0.66

GBM 104/300/ 45 0.66 45 0.67CUBIST 104/100/9 45 0.67 47 0.64

85

Table S4: Table summarises the machine learning performances for different regression methodsapplied to imidazolium ionic liquids.

MethodTraining Testing

RMSE (MAE) R2 RMSE (MAE) R2

RF 46 (16) 0.69 37 (28) 0.80CUBIST 46 (11) 0.70 39 (29) 0.78

Table S5: Table summarises the machine learning performances for different regression methodsapplied to pyridinium ionic liquids.



RF 37 (14) 0.62 37 (31) 0.57CUBIST 39 (13) 0.54 37 (29) 0.60

Table S6: Table summarises the machine learning performances for different regression methodsapplied to bistriflimide ionic liquids.



RF 34 (11) 0.35 32 (25) 0.32CUBIST 35 (18) 0.36 33 (25) 0.41

86

Experimental DetailsDifferential scanning calorimetry (Netzch DSC 214 Polyma) was used to measure the melting point. The samples were heated in an inert atmosphere from133.15 K to 373.15 K at a heating rate of 10 K/min. The ionic liquids below were prepared based on previously reported methods[285, 140, 225].

3-(2-(Diethylamino)ethyl)-1-methylimidazolium bis((trifluoromethyl)sulfonyl)imide C2187 A0048 [285]; M.p. -84◦C

1-Methyl-3-(2-(piperidin-1-yl)ethyl)-imidazolium bis((trifluoromethyl)sulfonyl)imide C2188 A0048[140]; M.p. -67◦C

1-Butyl-3-methylimidazolium 1,2,4-triazolate C0505 A0295[225]; M.p. -68◦C

1-Butyl-3-methylimidazolium 1,2,3-triazolate C0505 A0205[225]; M.p. -70◦C

1-Butyl-1-methylpyrrolidinium 1,2,4-triazolate C0315 A0295[225]; M.p. -68◦C

87

Table S7: Table summarises the machine learning performances for different regression methodsapplied to semiempirical PM7-derived descriptors.



RF 44 (14) 0.68 46 (34) 0.63CUBIST 45 (13) 0.66 46 (34) 0.65

GBM 45 (14) 0.66 45 (34) 0.66

88

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Average Euclidean distance

Tm

(°C

)

A

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)

B

Figure F2: Cubist model based applicability domain boundaries for the test set and external valida-tion set.

−100

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Figure F3: Random forests based applicability domain boundaries for the test set and externalvalidation set.

89

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)

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Figure F4: Support vector machine based applicability domain boundaries for the test set andexternal validation set.

90

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dict

ion

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erta

inty

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SVR

Figure F5: Plots of the absolute deviations vs prediction uncertainties for combined test set.

91

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