Online Resource 1 The names and experimental retention indices of 237 compounds as training set and 49 compounds as test set studied in this work

Article title: / QSRR Study on Flavor Compounds of Diverse Structures on Different Columns with the Help of New Chemometric Methods
Journal name: / Chromatographia
Author names: / Xian Chen, Hong-Dong Li, Fang-Qiu Guo, Jun Yan, Dong-Sheng Cao, Yi-Zeng Liang
Affiliation: / Research center of modernization of traditional Chinese medicines, Central South University, Changsha 410083, P. R. China
Corresponding author: / Prof. Yi-Zeng Liang, Email:

Table 1 The names and experimental retention indices of 237 compounds as training set studied in this work

No. / Name / CAS / OV101 / DB5 / OV17 / C20M
1 / (4E,6Z)-2,6-dimethylocta-2,4,6-triene / 7216-56-0 / 1035 / 1052 / 968 / 1225
2 / 3-hydroxybutan-2-one / 513-86-0 / 701 / 718 / 809 / 1066
3 / (E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-one / 79-77-6 / 1233 / 1250 / 1341 / 1598
4 / methacrylic acid / 79-41-4 / 562 / 579 / 670 / 927
5 / methyl methacrylate / 80-62-6 / 636 / 685 / 744 / 927
6 / prop-2-en-1-ol / 107-18-6 / 672 / 689 / 780 / 1037
7 / pent-1-en-3-ol / 616-25-1 / 792 / 809 / 900 / 1157
8 / 2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane / 79-92-5 / 957 / 974 / 818 / 1075
9 / 7-methyl-3-methyleneocta-1,6-diene / 123-35-3 / 990 / 992 / 1020 / 1145
10 / pent-1-en-3-one / 1629-58-9 / 680 / 680 / 775 / 973
11 / (E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol / 40716-66-3 / 1564 / 1581 / 1752 / 2009
12 / 2-methoxy-4-vinylphenol / 7786-61-0 / 1306 / 1323 / 1472 / 1729
13 / furan-2-carbaldehyde / 98-01-1 / 800 / 817 / 908 / 1165
14 / furan-2-ylmethanethiol / 98-02-2 / 895 / 912 / 985 / 1242
15 / 1-(2-aminophenyl)ethanone / 551-93-9 / 1292 / 1309 / 1400 / 2223
16 / 1-phenylethane-1,2-diol / 93-56-1 / 1372 / 1389 / 1480 / 1737
17 / 2-phenylacetic acid / 103-82-2 / 1245 / 1262 / 1353 / 1610
18 / 2-phenylacetaldehyde / 122-78-1 / 1004 / 1053 / 1174 / 1625
19 / 1H-indole / 120-72-9 / 1275 / 1292 / 1524 / 1781
20 / benzo[d]thiazole / 95-16-9 / 1223 / 1240 / 1331 / 1588
21 / thiophene / 110-02-1 / 626 / 643 / 734 / 991
22 / 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene / 586-62-9 / 1089 / 1090 / 1112 / 1284
23 / (Z)-3,7-dimethylocta-3,6-dien-1-ol / 5944-20-7 / 1237 / 1254 / 1525 / 1782
24 / (E)-3,7-dimethylocta-2,6-dien-1-ol / 106-24-1 / 1258 / 1275 / 1590 / 1847
25 / (E)-6,10-dimethylundeca-5,9-dien-2-one / 3796-70-1 / 1431 / 1448 / 1539 / 1796
26 / (Z)-3,7-dimethylocta-2,6-dien-1-ol / 106-25-2 / 1234 / 1251 / 1513 / 1770
27 / 2,6-dimethylhept-5-enal / 106-72-9 / 1039 / 1056 / 1147 / 1404
28 / 3,7-dimethyloct-6-enal / 106-23-0 / 1138 / 1155 / 1246 / 1450
29 / 3,7-dimethyloct-6-enyl acetate / 150-84-5 / 1335 / 1352 / 1350 / 1607
30 / 6-methylhept-5-en-2-one / 110-93-0 / 965 / 982 / 1079 / 1336
31 / 3-methylbut-2-en-1-ol / 556-82-1 / 762 / 779 / 870 / 1127
32 / 1-(4,5-dihydrothiazol-2-yl)ethanone / 29926-41-8 / 1138 / 1105 / 1246 / 1767
33 / 1-(furan-2-yl)ethanone / 1192-62-7 / 876 / 893 / 1233 / 1490
34 / 1-(thiophen-2-yl)ethanone / 88-15-3 / 1073 / 1090 / 1240 / 1497
35 / 4-(4-hydroxyphenyl)butan-2-one / 5471-51-2 / 1498 / 1515 / 1606 / 1863
36 / 1-(pyrazin-2-yl)ethanone / 22047-25-2 / 1010 / 1023 / 1118 / 1605
37 / acetic acid / 64-19-7 / 710 / 600 / 809 / 1450
38 / benzyl acetate / 140-11-4 / 1147 / 1164 / 1255 / 1512
39 / butane-2,3-diol / 513-85-9 / 1218 / 1235 / 1326 / 1583
40 / (4-isopropylphenyl)methanol / 536-60-7 / 1322 / 1339 / 1801 / 2058
41 / 2-isopropyl-5-methylcyclohexanone / 10458-14-7 / 1125 / 1142 / 1233 / 1490
42 / 3-methylbutan-2-one / 563-80-4 / 849 / 866 / 957 / 1214
43 / isobutyraldehyde / 78-84-2 / 789 / 806 / 897 / 1154
44 / 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane / 3387-41-5 / 970 / 987 / 866 / 1123
45 / 2-isopropyl-3-methoxypyrazine / 25773-40-4 / 1083 / 1097 / 1151 / 1408
46 / methyl 2-hydroxybenzoate / 119-36-8 / 1217 / 1234 / 1488 / 1745
47 / p-cymene / 99-87-6 / 1025 / 1027 / 1076 / 1245
48 / (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol / 7541-49-3 / 2111 / 2128 / 2314 / 2571
49 / 3-methylbutan-1-ol / 123-51-3 / 736 / 736 / 844 / 1205
50 / isopentyl acetate / 123-92-2 / 862 / 876 / 938 / 1195
51 / (E)-pent-2-enal / 1576-87-0 / 766 / 783 / 874 / 1131
52 / (2E,6Z)-nona-2,6-dienal / 557-48-2 / 1117 / 1154 / 1260 / 1575
53 / 2-methylbutanal / 96-17-3 / 639 / 653 / 744 / 1001
54 / 2-methylbutan-1-ol / 137-32-6 / 843 / 860 / 951 / 1208
55 / 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde / 564-94-3 / 1216 / 1233 / 1324 / 1596
56 / 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol / 124-76-5 / 1157 / 1174 / 1265 / 1522
57 / 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one / 76-22-2 / 1126 / 1143 / 1234 / 1491
58 / (E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-one / 14901-07-6 / 1466 / 1493 / 1620 / 1912
59 / 2,4,5-trimethylthiazole / 13623-11-5 / 978 / 995 / 1072 / 1329
60 / 2-methyl-3-(methylthio)furan / 63012-97-5 / 844 / 868 / 924 / 1181
61 / 1,2-bis(2-methylfuran-3-yl)disulfane / 28588-75-2 / 1469 / 1540 / 1640 / 1897
62 / 3-methyl-1H-indole / 83-34-1 / 1370 / 1387 / 1628 / 1885
63 / tridecanal / 10486-19-8 / 1576 / 1593 / 1695 / 1952
64 / toluene / 108-88-3 / 756 / 773 / 785 / 1042
65 / o-xylene / 95-47-6 / 818 / 835 / 926 / 1183
66 / 1-p-tolylethanone / 122-00-9 / 1224 / 1191 / 1332 / 1759
67 / o-cresol / 95-48-7 / 1175 / 1192 / 1283 / 2017
68 / 2,3,5-trimethylpyrazine / 14667-55-1 / 970 / 1000 / 1078 / 1395
69 / 2-methylpyrazine / 109-08-0 / 811 / 828 / 919 / 1176
70 / 1-(1H-pyrrol-2-yl)propan-1-one / 1073-26-3 / 1009 / 1026 / 1104 / 1361
71 / 3-mercaptopentan-2-one / 67633-97-0 / 875 / 898 / 998 / 1255
72 / methyl 2-methylbutanoate / 868-57-5 / 764 / 776 / 837 / 1015
73 / butan-2-ol / 78-92-2 / 659 / 676 / 767 / 1024
74 / 2-ethylbutyl methacrylate / 5138-86-3 / 1022 / 1033 / 1056 / 1178
75 / (E)-hex-2-en-1-ol / 928-95-0 / 826 / 854 / 957 / 1220
76 / 2-methylbut-3-en-2-ol / 115-18-4 / 603 / 620 / 711 / 968
77 / 3-hydroxy-2-methyl-4H-pyran-4-one / 118-71-8 / 1070 / 1111 / 1202 / 1459
78 / 2-ethyl-3-methylpyrazine / 15707-23-0 / 1030 / 1047 / 1138 / 1395
79 / 2,3-diethyl-5-methylpyrazine / 18138-04-0 / 1147 / 1158 / 1218 / 1535
80 / 4-ethylbenzaldehyde / 4748-78-1 / 1154 / 1171 / 1262 / 1519
81 / 2-ethyl-5-methylpyrazine / 13360-64-0 / 976 / 993 / 1084 / 1341
82 / hex-1-en-3-one / 1629-60-3 / 747 / 775 / 865 / 1106
83 / methyl butyrate / 623-42-7 / 706 / 723 / 733 / 990
84 / isopropyl butyrate / 638-11-9 / 830 / 847 / 938 / 1195
85 / benzyl butyrate / 103-37-7 / 1318 / 1335 / 1426 / 1683
86 / pentan-2-ol / 6032-29-7 / 933 / 950 / 861 / 1118
87 / methyl 3-hydroxyhexanoate / 21188-58-9 / 1312 / 1329 / 1420 / 1677
88 / (2E,4E)-nona-2,4-dienal / 5910-87-2 / 1211 / 1201 / 1319 / 1549
89 / 2-ethylhexan-1-ol / 104-76-7 / 1015 / 1032 / 1123 / 1380
90 / 5-butyldihydrofuran-2(3H)-one / 104-50-7 / 1407 / 1288 / 1515 / 1924
91 / 6-propyltetrahydro-2H-pyran-2-one / 698-76-0 / 1516 / 1533 / 1625 / 1881
92 / pentane / 109-66-0 / 500 / 500 / 500 / 500
93 / hexan-2-one / 591-78-6 / 726 / 896 / 987 / 1244
94 / (E)-hept-2-enal / 18829-55-5 / 954 / 957 / 1062 / 1243
95 / ethyl pentanoate / 539-82-2 / 884 / 904 / 964 / 1131
96 / (2E,4E)-deca-2,4-dienal / 25152-84-5 / 1283 / 1317 / 1434 / 1710
97 / heptan-2-ol / 543-49-7 / 908 / 925 / 1016 / 1273
98 / octan-3-ol / 20296-29-1 / 995 / 1012 / 1131 / 1388
99 / oct-1-en-3-ol / 3391-86-4 / 969 / 982 / 1077 / 1394
100 / 6-butyltetrahydro-2H-pyran-2-one / 3301-94-8 / 1451 / 1366 / 1599 / 2042
101 / hexane / 110-54-3 / 600 / 600 / 600 / 600
102 / heptan-2-one / 110-43-0 / 872 / 895 / 913 / 1170
103 / oct-1-en-3-one / 4312-99-6 / 956 / 979 / 1058 / 1221
104 / octan-3-one / 106-68-3 / 879 / 896 / 987 / 1244
105 / methyl hexanoate / 106-70-7 / 917 / 934 / 931 / 1188
106 / ethyl hexanoate / 123-66-0 / 983 / 1003 / 1064 / 1229
107 / butyl hexanoate / 626-82-4 / 1175 / 1192 / 1283 / 1540
108 / (E)-non-2-enal / 18829-56-6 / 1128 / 1162 / 1282 / 1447
109 / 2-nonenal / 2463-53-8 / 1137 / 1154 / 1245 / 1502
110 / non-1-en-3-ol / 21964-44-3 / 1059 / 1076 / 1148 / 1405
111 / octan-2-ol / 123-96-6 / 987 / 1004 / 1095 / 1352
112 / hexanal / 66-25-1 / 772 / 801 / 881 / 1024
113 / methyl 2-(3-oxo-2-pentylcyclopentyl)acetate / 24851-98-7 / 1649 / 1666 / 1757 / 2014
114 / heptane / 142-82-5 / 700 / 700 / 700 / 700
115 / octan-2-one / 111-13-7 / 982 / 999 / 1090 / 1285
116 / (E)-dec-2-enal / 3913-81-3 / 1234 / 1262 / 1368 / 1590
117 / heptanal / 111-71-7 / 885 / 903 / 985 / 1174
118 / octane / 111-65-9 / 800 / 800 / 800 / 800
119 / nonan-2-one / 821-55-6 / 1093 / 1093 / 1184 / 1441
120 / methyl octanoate / 111-11-5 / 1024 / 1041 / 1132 / 1389
121 / butyl octanoate / 589-75-3 / 1371 / 1388 / 1353 / 1610
122 / hexyl octanoate / 1117-55-1 / 1441 / 1458 / 1549 / 1806
123 / (E)-undec-2-enal / 2463-77-6 / 1333 / 1350 / 1455 / 1712
124 / octanal / 124-13-0 / 982 / 1006 / 1096 / 1280
125 / nonane / 111-84-2 / 900 / 900 / 900 / 900
126 / methyl nonanoate / 1731-84-6 / 1207 / 1224 / 1315 / 1572
127 / decane / 124-18-5 / 1000 / 1000 / 1000 / 1000
128 / ethyl decanoate / 110-38-3 / 1380 / 1399 / 1464 / 1633
129 / butyl decanoate / 30673-36-0 / 1450 / 1467 / 1558 / 1815
130 / undecane / 1120-21-4 / 1100 / 1100 / 1100 / 1100
131 / dodecane / 112-40-3 / 1200 / 1200 / 1200 / 1200
132 / methyl dodecanoate / 111-82-0 / 1430 / 1447 / 1538 / 1795
133 / dodecanal / 112-54-9 / 1391 / 1408 / 1499 / 1756
134 / tridecane / 629-50-5 / 1300 / 1300 / 1300 / 1300
135 / tetradecane / 629-59-4 / 1400 / 1400 / 1400 / 1400
136 / ethyl tetradecanoate / 124-06-1 / 1778 / 1798 / 1867 / 2044
137 / pentadecane / 629-62-9 / 1500 / 1500 / 1500 / 1500
138 / pentadecanal / 2765-11-9 / 1694 / 1711 / 1802 / 2059
139 / ethyl palmitate / 628-97-7 / 1978 / 1999 / 2070 / 2251
140 / heptadecane / 629-78-7 / 1700 / 1700 / 1700 / 1700
141 / octadecane / 593-45-3 / 1800 / 1800 / 1800 / 1800
142 / nonadecane / 629-92-5 / 1900 / 1900 / 1900 / 1900
143 / icosane / 112-95-8 / 2000 / 2000 / 2000 / 2000
144 / henicosane / 629-94-7 / 2100 / 2100 / 2100 / 2100
145 / docosane / 629-97-0 / 2200 / 2200 / 2200 / 2200
146 / tricosane / 638-67-5 / 2300 / 2300 / 2300 / 2300
147 / undecan-1-ol / 112-42-5 / 1354 / 1371 / 1462 / 1719
148 / nonan-1-ol / 143-08-8 / 1079 / 1104 / 1195 / 1385
149 / octan-1-ol / 111-87-5 / 1071 / 1072 / 1296 / 1553
150 / heptan-1-ol / 111-70-6 / 945 / 962 / 1053 / 1310
151 / hexan-1-ol / 111-27-3 / 858 / 851 / 1103 / 1360
152 / hexyl hexanoate / 6378-65-0 / 1373 / 1390 / 1481 / 1738
153 / pentan-1-ol / 71-41-0 / 747 / 764 / 855 / 1255
154 / butan-1-ol / 71-36-3 / 780 / 797 / 888 / 1145
155 / butyl acetate / 123-86-4 / 800 / 817 / 818 / 1075
156 / propyl propionate / 106-36-5 / 795 / 812 / 903 / 1050
157 / ethyl isobutyrate / 97-62-1 / 839 / 756 / 808 / 955
158 / ethyl 3-hydroxybutanoate / 5405-41-4 / 921 / 935 / 1267 / 1524
159 / ethyl benzoate / 93-89-0 / 1283 / 1300 / 1391 / 1648
160 / diethyl succinate / 123-25-1 / 1324 / 1341 / 1432 / 1689
161 / ethyl formate / 109-94-4 / 488 / 504 / 609 / 719
162 / methyl cinnamate / 103-26-4 / 1096 / 1113 / 1204 / 1491
163 / methyl 2-aminobenzoate / 134-20-3 / 1320 / 1337 / 1428 / 1685
164 / dimethylsulfane / 75-18-3 / 527 / 505 / 596 / 853
165 / 1,2-dimethyldisulfane / 624-92-0 / 725 / 742 / 833 / 1090
166 / 1,3-dimethyltrisulfane / 3658-80-8 / 949 / 974 / 1038 / 1377
167 / butyraldehyde / 123-72-8 / 662 / 679 / 770 / 1027
168 / ethyl acetate / 141-78-6 / 587 / 604 / 691 / 822
169 / methyl 3-methylbutanoate / 556-24-1 / 657 / 674 / 765 / 1022
170 / ethyl propionate / 105-37-3 / 686 / 704 / 773 / 925
171 / pyrrolidine / 123-75-1 / 643 / 660 / 751 / 1008
172 / 2-methylprop-2-en-1-ol / 513-42-8 / 734 / 751 / 842 / 1099
173 / 2-methylthiophene / 554-14-3 / 748 / 765 / 827 / 1084
174 / furan-2-ylmethanol / 98-00-0 / 834 / 851 / 942 / 1199
175 / hept-1-en-3-one / 2918-13-0 / 856 / 873 / 964 / 1221
176 / (E)-hex-2-en-1-ol / 928-94-9 / 870 / 887 / 1120 / 1377
177 / (Z)-hept-4-enal / 6728-31-0 / 875 / 902 / 983 / 1230
178 / propyl butyrate / 105-66-8 / 881 / 898 / 989 / 1246
179 / pent-4-enoic acid / 591-80-0 / 894 / 911 / 1002 / 1090
180 / 1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone / 85213-22-5 / 898 / 923 / 1013 / 1320
181 / benzaldehyde / 100-52-7 / 920 / 968 / 1238 / 1495
182 / 3-(methylthio)propan-1-ol / 505-10-2 / 945 / 962 / 1466 / 1723
183 / thiophene-3-carbaldehyde / 498-62-4 / 978 / 995 / 1133 / 1390
184 / ethyl 2-hydroxypropanoate / 97-64-3 / 993 / 1010 / 1101 / 1358
185 / 1-methyl-4-prop-1-en-2-ylcyclohexene / 5989-27-5 / 1016 / 1033 / 1055 / 1312
186 / (E)-oct-3-en-1-ol / 20125-84-2 / 1023 / 1040 / 1131 / 1285
187 / 1-isopropyl-4-methylcyclohexa-1,3-diene / 99-86-5 / 1020 / 1037 / 921 / 1178
188 / 2-methylthiazole / 3581-87-1 / 1003 / 1020 / 1140 / 1397
189 / 2-ethyl-3,5-dimethylpyrazine / 27043-05-6 / 1046 / 1086 / 1154 / 1455
190 / 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene / 13466-78-9 / 1017 / 1034 / 891 / 1148
191 / ethyl 4-hydroxybutanoate / 999-10-0 / 1022 / 1039 / 1130 / 1387
192 / 1-(pyridin-2-yl)ethanone / 1122-62-9 / 995 / 1012 / 1328 / 1585
193 / 2,3,3-trimethylbicyclo[2.2.1]heptan-2-ol / 465-31-6 / 1152 / 1169 / 1260 / 1517
194 / 1-(4-methylcyclohex-3-enyl)ethanone / 6090-09-1 / 1141 / 1158 / 1249 / 1539
195 / hexyl butyrate / 2639-63-6 / 1168 / 1185 / 1276 / 1533
196 / 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol / 498-16-8 / 1169 / 1186 / 1420 / 1677
197 / 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol / 1365-19-1 / 1195 / 1212 / 1303 / 1560
198 / decanal / 112-31-2 / 1186 / 1207 / 1303 / 1484