cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/kdlknwupoaembf-cwbxhpnxsa-n/ir
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H32N4O6/c33-24(34)14-13-20-25(35)30-21(16-18-8-3-1-4-9-18)26(36)31-22(17-19-10-5-2-6-11-19)28(38)32-15-7-12-23(32)27(37)29-20/h1-6,8-11,20-23H,7,12-17H2,(H,29,37)(H,30,35)(H,31,36)(H,33,34)/t20-,21-,22-,23+/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3269, 3030, 2971, 1737, 1725, 1711, 1660, 1611, 1546, 1529, 1517, 1495, 1442, 1366, 1230, 1201, 1132, 1032, 832, 799, 759, 746, 722, 699, 638, 614, 583, 559, 544, 526, 477, 469, 461, 426, 408 cm–1.
DOI: 10.14272/kqbmptundihoqf-uhfffaoysa-n.1
title: 4-bromo-2,6-di(propan-2-yl)pyridine
title: InChI=1S/C11H16BrN/c1-7(2)10-5-9(12)6-11(13-10)8(3)4/h5-8H,1-4H3

description: This dataset contains experimental data from a sample (4-bromo-2,6-di(propan-2-yl)pyridine, InChI=1S/C11H16BrN/c1-7(2)10-5-9(12)6-11(13-10)8(3)4/h5-8H,1-4H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/kqbmptundihoqf-uhfffaoysa-n/ir
title: IR (4-bromo-2,6-di(propan-2-yl)pyridine, InChI=1S/C11H16BrN/c1-7(2)10-5-9(12)6-11(13-10)8(3)4/h5-8H,1-4H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 2961, 2928, 2867, 2359, 1743, 1723, 1562, 1468, 1403, 1376, 1360, 1338, 1305, 1230, 1162, 1150, 1107, 1079, 1058, 936, 891, 854, 773, 616, 571 cm–1.
DOI: 10.14272/lvdvdcvnbxqdhr-rycsrdmisa-n.1
title: C24H32O3
title: InChI=1S/C24H32O3/c1-23-11-9-17(25)13-16(23)4-5-18-20-7-6-19(15-3-8-22(26)27-14-15)24(20,2)12-10-21(18)23/h3,6,8,14,16-18,20-21,25H,4-5,7,9-13H2,1-2H3/t16-,17-,18-,20-,21-,23-,24+/m0/s1

description: This dataset contains experimental data from a sample (5-[(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one, InChI=1S/C24H32O3/c1-23-11-9-17(25)13-16(23)4-5-18-20-7-6-19(15-3-8-22(26)27-14-15)24(20,2)12-10-21(18)23/h3,6,8,14,16-18,20-21,25H,4-5,7,9-13H2,1-2H3/t16-,17-,18-,20-,21-,23-,24+/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/lvdvdcvnbxqdhr-rycsrdmisa-n/ir
title: infrared absorption spectroscopy (IR) (5-[(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one)
title: InChI=1S/C24H32O3/c1-23-11-9-17(25)13-16(23)4-5-18-20-7-6-19(15-3-8-22(26)27-14-15)24(20,2)12-10-21(18)23/h3,6,8,14,16-18,20-21,25H,4-5,7,9-13H2,1-2H3/t16-,17-,18-,20-,21-,23-,24+/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3473, 3408, 2921, 2850, 2364, 1749, 1703, 1630, 1528, 1446, 1395, 1378, 1303, 1292, 1259, 1227, 1166, 1128, 1116, 1082, 1043, 967, 948, 922, 851, 820, 805, 734, 713, 693, 670, 643, 632, 618, 595, 578, 564, 535, 506, 500, 476, 459, 418, 407, 397, 385 cm–1.
DOI: 10.14272/noivnpmxitxrqc-uhfffaoysa-n.1
title: C13H18O3
title: InChI=1S/C13H18O3/c1-13(2,3)9-6-11(15-4)10(8-14)12(7-9)16-5/h6-8H,1-5H3

description: This dataset contains experimental data from a sample (4-tert-butyl-2,6-dimethoxybenzaldehyde, InChI=1S/C13H18O3/c1-13(2,3)9-6-11(15-4)10(8-14)12(7-9)16-5/h6-8H,1-5H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/noivnpmxitxrqc-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (4-tert-butyl-2,6-dimethoxybenzaldehyde)
title: InChI=1S/C13H18O3/c1-13(2,3)9-6-11(15-4)10(8-14)12(7-9)16-5/h6-8H,1-5H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3006, 2957, 2938, 2867, 2855, 2771, 1739, 1727, 1680, 1643, 1601, 1562, 1503, 1462, 1454, 1403, 1364, 1309, 1238, 1201, 1128, 1109, 1032, 934, 834, 820, 781, 730, 667, 581, 561, 506, 457 cm–1.
DOI: 10.14272/pktisiufpdnmfw-uhfffaoysa-n.1
title: C14H8BrN5S
title: InChI=1S/C14H8BrN5S/c15-9-4-6-10(7-5-9)20-8-13(16-19-20)11-2-1-3-12-14(11)18-21-17-12/h1-8H

description: This dataset contains experimental data from a sample (InChI=1S/C14H8BrN5S/c15-9-4-6-10(7-5-9)20-8-13(16-19-20)11-2-1-3-12-14(11)18-21-17-12/h1-8H).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/pktisiufpdnmfw-uhfffaoysa-n/ir
title: IR (, InChI=1S/C14H8BrN5S/c15-9-4-6-10(7-5-9)20-8-13(16-19-20)11-2-1-3-12-14(11)18-21-17-12/h1-8H)

description: dataset for IR
      
      IR (ATR, ṽ) = 3160, 3101, 3065, 2361, 2047, 1898, 1605, 1585, 1568, 1493, 1477, 1436, 1404, 1391, 1357, 1307, 1275, 1238, 1188, 1171, 1133, 1111, 1071, 1041, 1014, 984, 885, 857, 822, 796, 754, 710, 694, 670, 657, 636, 626, 603, 589, 571, 545, 509, 496, 465, 445, 419, 405, 385 cm–1.
DOI: 10.14272/rgeofkqegvqsbx-uhfffaoysa-n.1
title: 2,6-dibutylpyridine
title: InChI=1S/C13H21N/c1-3-5-8-12-10-7-11-13(14-12)9-6-4-2/h7,10-11H,3-6,8-9H2,1-2H3

description: This dataset contains experimental data from a sample (2,6-dibutylpyridine, InChI=1S/C13H21N/c1-3-5-8-12-10-7-11-13(14-12)9-6-4-2/h7,10-11H,3-6,8-9H2,1-2H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/rgeofkqegvqsbx-uhfffaoysa-n/ir
title: IR (2,6-dibutylpyridine, InChI=1S/C13H21N/c1-3-5-8-12-10-7-11-13(14-12)9-6-4-2/h7,10-11H,3-6,8-9H2,1-2H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3063, 2955, 2928, 2859, 2363, 2327, 1739, 1588, 1576, 1454, 1376, 1217, 1154, 1103, 1064, 991, 924, 777, 750, 591 cm–1.
DOI: 10.14272/rppuoufxohyxao-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (methyl 3-imidazol-1-yl-4-(4-methoxycarbonylphenyl)benzoate)
title: InChI=1S/C19H16N2O4/c1-24-18(22)14-5-3-13(4-6-14)16-8-7-15(19(23)25-2)11-17(16)21-10-9-20-12-21/h3-12H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2955, 1714, 1608, 1575, 1560, 1521, 1496, 1426, 1402, 1310, 1286, 1273, 1232, 1187, 1146, 1103, 1054, 1021, 999, 953, 919, 899, 873, 850, 841, 816, 778, 762, 742, 730, 703, 667, 656, 632, 582, 540, 513, 496, 476, 429 cm–1.
DOI: 10.5281/zenodo.3258907
title: DWD European Weather 2

description: opendata.dwd.de - OpenData by Deutscher Wetter Dienst

Conditions: https://www.dwd.de/EN/service/copyright/copyright_node.html

dates and times are UTC.
DOI: 10.14272/brhlimrqunpnpa-rojlcikysa-n.1
title: C34H34N2O4
title: InChI=1S/C34H34N2O4/c37-21-31(27-7-3-1-4-8-27)35-33(39)29-19-23-11-15-25(29)17-13-24-12-16-26(18-14-23)30(20-24)34(40)36-32(22-38)28-9-5-2-6-10-28/h1-12,15-16,19-20,31-32,37-38H,13-14,17-18,21-22H2,(H,35,39)(H,36,40)/t31-,32-/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C34H34N2O4/c37-21-31(27-7-3-1-4-8-27)35-33(39)29-19-23-11-15-25(29)17-13-24-12-16-26(18-14-23)30(20-24)34(40)36-32(22-38)28-9-5-2-6-10-28/h1-12,15-16,19-20,31-32,37-38H,13-14,17-18,21-22H2,(H,35,39)(H,36,40)/t31-,32-/m1/s1).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/brhlimrqunpnpa-rojlcikysa-n/ir
title: IR (, InChI=1S/C34H34N2O4/c37-21-31(27-7-3-1-4-8-27)35-33(39)29-19-23-11-15-25(29)17-13-24-12-16-26(18-14-23)30(20-24)34(40)36-32(22-38)28-9-5-2-6-10-28/h1-12,15-16,19-20,31-32,37-38H,13-14,17-18,21-22H2,(H,35,39)(H,36,40)/t31-,32-/m1/s1)

description: dataset for IR
      
      IR (ATR, ṽ) = 3456, 3354, 3216, 3167, 3061, 3028, 2934, 2924, 2861, 1739, 1727, 1633, 1613, 1588, 1544, 1525, 1495, 1478, 1454, 1440, 1364, 1329, 1301, 1274, 1230, 1205, 1158, 1134, 1111, 1093, 1066, 1030, 964, 901, 832, 799, 763, 738, 695, 671, 630, 577, 561, 546, 530, 510, 485 cm–1.
DOI: 10.14272/csmkrozagqdxrj-pdkvrdfnsa-n.1
title: C27H40O8
title: InChI=1S/C27H40O8/c1-15(28)32-14-27-13-24(34-17(3)30)23(33-16(2)29)12-19(27)6-7-20-21-8-9-25(35-18(4)31)26(21,5)11-10-22(20)27/h19-25H,6-14H2,1-5H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+/m0/s1

description: This dataset contains experimental data from a sample ([(2R,3R,5S,8R,9S,10R,13S,14S,17S)-2,3,17-triacetyloxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate, InChI=1S/C27H40O8/c1-15(28)32-14-27-13-24(34-17(3)30)23(33-16(2)29)12-19(27)6-7-20-21-8-9-25(35-18(4)31)26(21,5)11-10-22(20)27/h19-25H,6-14H2,1-5H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/jkrzuorawnjfpk-uhfffaoysa-n.1
title: trimethyl-[2-(4-tributylstannylphenyl)ethynyl]silane
title: InChI=1S/C11H13Si.3C4H9.Sn/c1-12(2,3)10-9-11-7-5-4-6-8-11;3*1-3-4-2;/h5-8H,1-3H3;3*1,3-4H2,2H3;

description: This dataset contains experimental data from a sample (trimethyl-[2-(4-tributylstannylphenyl)ethynyl]silane, InChI=1S/C11H13Si.3C4H9.Sn/c1-12(2,3)10-9-11-7-5-4-6-8-11;3*1-3-4-2;/h5-8H,1-3H3;3*1,3-4H2,2H3;).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/jkrzuorawnjfpk-uhfffaoysa-n/ir
title: IR (trimethyl-[2-(4-tributylstannylphenyl)ethynyl]silane, InChI=1S/C11H13Si.3C4H9.Sn/c1-12(2,3)10-9-11-7-5-4-6-8-11;3*1-3-4-2;/h5-8H,1-3H3;3*1,3-4H2,2H3;)

description: dataset for IR
      
      IR (ATR, ṽ) = 3061, 3006, 2957, 2924, 2871, 2853, 2357, 2327, 2276, 2249, 2219, 2157, 2068, 2013, 1996, 1982, 1929, 1907, 1876, 1851, 1835, 1813, 1778, 1739, 1727, 1713, 1688, 1658, 1639, 1629, 1582, 1550, 1529, 1511, 1493, 1482, 1462, 1456, 1415, 1376, 1358, 1342, 1305, 1291, 1248, 1219, 1185, 1150, 1105, 1066, 1046, 1015, 1001, 960, 863, 840, 814, 759, 691, 659, 597, 540, 506, 453, 432, 414 cm–1.
DOI: 10.14272/kwjvcnqmyduarm-hsjatwpusa-n.1
title: C21H30O4
title: InChI=1S/C21H30O4/c1-12(22)25-17-9-13-3-4-14-15-5-6-19(23)20(15,2)8-7-16(14)21(13)10-18(17)24-11-21/h13-18H,3-11H2,1-2H3/t13-,14-,15-,16-,17+,18-,20-,21+/m0/s1

description: This dataset contains experimental data from a sample ([(1R,2S,5S,9S,10R,13S,15R,16S)-5-methyl-6-oxo-17-oxapentacyclo[14.2.1.01,13.02,10.05,9]nonadecan-15-yl] acetate, InChI=1S/C21H30O4/c1-12(22)25-17-9-13-3-4-14-15-5-6-19(23)20(15,2)8-7-16(14)21(13)10-18(17)24-11-21/h13-18H,3-11H2,1-2H3/t13-,14-,15-,16-,17+,18-,20-,21+/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/kwjvcnqmyduarm-hsjatwpusa-n/ir
title: infrared absorption spectroscopy (IR) ([(1R,2S,5S,9S,10R,13S,15R,16S)-5-methyl-6-oxo-17-oxapentacyclo[14.2.1.01,13.02,10.05,9]nonadecan-15-yl] acetate)
title: InChI=1S/C21H30O4/c1-12(22)25-17-9-13-3-4-14-15-5-6-19(23)20(15,2)8-7-16(14)21(13)10-18(17)24-11-21/h13-18H,3-11H2,1-2H3/t13-,14-,15-,16-,17+,18-,20-,21+/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2991, 2973, 2944, 2926, 2906, 2871, 2857, 2826, 2361, 2345, 2327, 2278, 2239, 2214, 2155, 2125, 2108, 2066, 2019, 1725, 1697, 1682, 1660, 1639, 1631, 1588, 1550, 1529, 1513, 1497, 1470, 1450, 1407, 1368, 1321, 1293, 1268, 1242, 1219, 1199, 1158, 1144, 1134, 1115, 1103, 1089, 1077, 1054, 1034, 1022, 1013, 1001, 987, 924, 909, 877, 846, 828, 787, 750, 722, 706, 653, 616, 595, 567, 512, 495, 473, 445, 428, 406 cm–1.
DOI: 10.14272/lcivjthfcbzakr-uhfffaoysa-n.1
title: C18H31N3Sn
title: InChI=1S/C6H4N3.3C4H9.Sn/c7-9-8-6-4-2-1-3-5-6;3*1-3-4-2;/h2-5H;3*1,3-4H2,2H3;

description: This dataset contains experimental data from a sample (InChI=1S/C6H4N3.3C4H9.Sn/c7-9-8-6-4-2-1-3-5-6;3*1-3-4-2;/h2-5H;3*1,3-4H2,2H3;).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/muamzysbuqadbn-uhfffaoysa-n.1
title: C20H14N8
title: InChI=1S/C20H14N8/c1-3-10-21-15(8-1)19-17(23-27-25-19)13-6-5-7-14(12-13)18-20(26-28-24-18)16-9-2-4-11-22-16/h1-12H,(H,23,25,27)(H,24,26,28)

description: This dataset contains experimental data from a sample (InChI=1S/C20H14N8/c1-3-10-21-15(8-1)19-17(23-27-25-19)13-6-5-7-14(12-13)18-20(26-28-24-18)16-9-2-4-11-22-16/h1-12H,(H,23,25,27)(H,24,26,28)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/muamzysbuqadbn-uhfffaoysa-n/ir
title: IR (, InChI=1S/C20H14N8/c1-3-10-21-15(8-1)19-17(23-27-25-19)13-6-5-7-14(12-13)18-20(26-28-24-18)16-9-2-4-11-22-16/h1-12H,(H,23,25,27)(H,24,26,28))

description: dataset for IR
      
      IR (ATR, ṽ) = 3098, 2711, 2363, 1596, 1570, 1523, 1506, 1493, 1475, 1442, 1421, 1405, 1383, 1264, 1194, 1150, 1108, 1091, 1054, 1028, 1007, 994, 982, 907, 792, 768, 748, 732, 710, 698, 632, 620, 572, 526, 462, 418, 407, 398, 385 cm–1.
DOI: 10.14272/myaiouzmqhxenr-uhfffaoysa-n.1
title: C24H22O2
title: InChI=1S/C24H22O2/c1-26-24(25)22-14-12-21(13-15-22)23-16-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16H,6-8,10H2,1H3

description: This dataset contains experimental data from a sample (methyl 4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzoate, InChI=1S/C24H22O2/c1-26-24(25)22-14-12-21(13-15-22)23-16-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16H,6-8,10H2,1H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/myaiouzmqhxenr-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (methyl 4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)benzoate)
title: InChI=1S/C24H22O2/c1-26-24(25)22-14-12-21(13-15-22)23-16-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16H,6-8,10H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2969, 2955, 2942, 2924, 2889, 2849, 1737, 1715, 1605, 1593, 1503, 1433, 1415, 1393, 1376, 1313, 1278, 1230, 1217, 1193, 1177, 1105, 1017, 971, 907, 885, 858, 818, 795, 775, 738, 730, 708, 646, 630, 589, 553, 522, 500, 479, 467, 451 cm–1.
DOI: 10.14272/rxvaluxwpwfemq-uhfffaoysa-n.1
title: 4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine
title: InChI=1S/C42H28N6/c1-2-4-33(5-3-1)42-47-40(38-24-34(29-6-14-43-15-7-29)22-35(25-38)30-8-16-44-17-9-30)28-41(48-42)39-26-36(31-10-18-45-19-11-31)23-37(27-39)32-12-20-46-21-13-32/h1-28H

description: This dataset contains experimental data from a sample (4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine, InChI=1S/C42H28N6/c1-2-4-33(5-3-1)42-47-40(38-24-34(29-6-14-43-15-7-29)22-35(25-38)30-8-16-44-17-9-30)28-41(48-42)39-26-36(31-10-18-45-19-11-31)23-37(27-39)32-12-20-46-21-13-32/h1-28H).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/rxvaluxwpwfemq-uhfffaoysa-n/ir
title: IR (4,6-bis(3,5-dipyridin-4-ylphenyl)-2-phenylpyrimidine, InChI=1S/C42H28N6/c1-2-4-33(5-3-1)42-47-40(38-24-34(29-6-14-43-15-7-29)22-35(25-38)30-8-16-44-17-9-30)28-41(48-42)39-26-36(31-10-18-45-19-11-31)23-37(27-39)32-12-20-46-21-13-32/h1-28H)

description: dataset for IR
      
      IR (ATR, ṽ) = 3057, 3026, 2355, 1739, 1586, 1564, 1548, 1529, 1495, 1444, 1433, 1403, 1389, 1362, 1319, 1295, 1223, 1217, 1175, 1154, 1093, 1068, 1024, 993, 875, 814, 763, 693, 667, 630, 612, 567, 530, 498, 445 cm–1.
DOI: 10.14272/ulhiqssxuyreca-uhfffaoysa-n.1
title: 3-ethenyl-1H-indazole
title: InChI=1S/C9H8N2/c1-2-8-7-5-3-4-6-9(7)11-10-8/h2-6H,1H2,(H,10,11)

description: This dataset contains experimental data from a sample (3-ethenyl-1H-indazole, InChI=1S/C9H8N2/c1-2-8-7-5-3-4-6-9(7)11-10-8/h2-6H,1H2,(H,10,11)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/ulhiqssxuyreca-uhfffaoysa-n/ir
title: IR (3-ethenyl-1H-indazole, InChI=1S/C9H8N2/c1-2-8-7-5-3-4-6-9(7)11-10-8/h2-6H,1H2,(H,10,11))

description: dataset for IR
      
      IR (ATR, ṽ) = 3201, 3160, 3139, 3108, 3075, 3034, 2989, 2951, 2911, 2871, 2826, 2747, 2717, 1953, 1914, 1827, 1788, 1666, 1635, 1619, 1577, 1500, 1480, 1459, 1375, 1367, 1343, 1285, 1255, 1241, 1130, 1091, 1065, 1033, 1010, 990, 943, 909, 854, 771, 742, 707, 603, 579, 558, 513, 484, 426 cm–1.
DOI: 10.14272/zbmlhtdwafzbde-uhfffaoysa-n.1
title: 1,3-bis(2-fluorophenyl)thiourea
title: InChI=1S/C13H10F2N2S/c14-9-5-1-3-7-11(9)16-13(18)17-12-8-4-2-6-10(12)15/h1-8H,(H2,16,17,18)

description: This dataset contains experimental data from a sample (N,N'-bis(2-fluorophenyl)carbamimidothioic acid, InChI=1S/C13H10F2N2S/c14-9-5-1-3-7-11(9)16-13(18)17-12-8-4-2-6-10(12)15/h1-8H,(H2,16,17,18)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/zbmlhtdwafzbde-uhfffaoysa-n/ir
title: IR (N,N'-bis(2-fluorophenyl)carbamimidothioic acid, InChI=1S/C13H10F2N2S/c14-9-5-1-3-7-11(9)16-13(18)17-12-8-4-2-6-10(12)15/h1-8H,(H2,16,17,18))

description: dataset for IR
      
      IR (ATR, ṽ) = 3346, 3306, 3167, 3040, 2995, 2982, 2953, 2927, 2851, 2364, 1911, 1793, 1594, 1538, 1503, 1492, 1449, 1368, 1299, 1278, 1264, 1239, 1222, 1210, 1188, 1153, 1102, 1030, 941, 858, 820, 755, 744, 722, 701, 647, 622, 611, 562, 547, 517, 499, 460, 441, 402 cm–1.
DOI: 10.15482/usda.adc/1504012
title: Unit Process for Wood Chip Briquette Production, 2016
DOI: 10.25551/w1qr
title: LEO-Wyndor

description: The name Wyndor and the production part of this problem is borrowed from a very popular OR textbook (Hillier and Lieberman (2012)). Our example extends the original Wyndor model to one in which the production plan is to be made while bearing in mind that the allocation of the advertising time slots affects sales of Wyndor products (two types of doors), and the final production plan will be guided by firm orders (sales) in the future.
DOI: 10.25551/wapt
title: MnM2

description: This instance is the same with MnM instance. However, for this instance, the MIP problem is solved by Cplex in python. Using data on "likes" from the Internet (e.g., epicurious.com), we create an objective function based on ideas from matrix completion (a Netflix competition), and then formulate a MIP problem whose objective is the sum of preferences of the roommates.
DOI: 10.25551/wcf8
title: Multi-dimensional Newsvendor (MDNV)

description: This is an instance from http://simopt.org/wiki/index.php?title=Multi-dimensional_Newsvendor_Problem. The example is adapted from the article Kim, S. (2006). Gradient-Based Simulation Optimization. Proceedings of the 2006 Winter Simulation Conference, 159-167. For this instance, we compare the performance of different stochastic algorithms: Stochastic Approximation(SA), Robust Stochastic Approximation(RSA) and Stochastic Decomposition(SD). To run the experiment of SA/RSA, please download the input file(model file for the subproblem) and the program files. Both algorithms run 10 replications, while all the parameters are setup in the corresponding config file. To run SD, please download the SMPS file and compile the SD code. The parameters are setup in the config.sd file.
DOI: 10.14272/csmkrozagqdxrj-pdkvrdfnsa-n/ir
title: infrared absorption spectroscopy (IR) ([(2R,3R,5S,8R,9S,10R,13S,14S,17S)-2,3,17-triacetyloxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate)
title: InChI=1S/C27H40O8/c1-15(28)32-14-27-13-24(34-17(3)30)23(33-16(2)29)12-19(27)6-7-20-21-8-9-25(35-18(4)31)26(21,5)11-10-22(20)27/h19-25H,6-14H2,1-5H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2948, 2927, 2915, 2873, 2847, 2364, 1734, 1468, 1452, 1435, 1367, 1235, 1222, 1149, 1069, 1044, 1031, 993, 983, 973, 956, 916, 897, 881, 850, 823, 688, 670, 647, 609, 575, 562, 547, 516, 470, 422, 385 cm–1.
DOI: 10.14272/doxnnxnmkguddu-uhfffaoysa-n.1
title: 4-tributylstannylbenzenethiol
title: InChI=1S/C6H5S.3C4H9.Sn/c7-6-4-2-1-3-5-6;3*1-3-4-2;/h2-5,7H;3*1,3-4H2,2H3;

description: This dataset contains experimental data from a sample (4-tributylstannylbenzenethiol, InChI=1S/C6H5S.3C4H9.Sn/c7-6-4-2-1-3-5-6;3*1-3-4-2;/h2-5,7H;3*1,3-4H2,2H3;).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/doxnnxnmkguddu-uhfffaoysa-n/ir
title: IR (4-tributylstannylbenzenethiol, InChI=1S/C6H5S.3C4H9.Sn/c7-6-4-2-1-3-5-6;3*1-3-4-2;/h2-5,7H;3*1,3-4H2,2H3;)

description: dataset for IR
      
      IR (ATR, ṽ) = 3077, 2955, 2918, 2869, 2851, 2728, 2357, 2335, 2212, 2151, 1890, 1754, 1737, 1727, 1713, 1690, 1678, 1660, 1639, 1631, 1580, 1566, 1552, 1531, 1513, 1468, 1415, 1376, 1358, 1342, 1291, 1248, 1228, 1217, 1193, 1177, 1148, 1085, 1068, 1046, 1024, 1007, 958, 875, 865, 842, 814, 769, 742, 724, 691, 667, 597, 546, 495, 485, 453, 445, 424, 408 cm–1.
DOI: 10.14272/khmjzqfkdobods-uhfffaoysa-n.1
title: 5-(2-bromophenyl)-1-trityltetrazole
title: InChI=1S/C26H19BrN4/c27-24-19-11-10-18-23(24)25-28-29-30-31(25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H

description: This dataset contains experimental data from a sample (5-(2-bromophenyl)-1-trityltetrazole, InChI=1S/C26H19BrN4/c27-24-19-11-10-18-23(24)25-28-29-30-31(25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/krvxbecjusodah-uhfffaoysa-n.1
title: 5-bromo-3-ethenyl-1H-indole
title: InChI=1S/C10H8BrN/c1-2-7-6-12-10-4-3-8(11)5-9(7)10/h2-6,12H,1H2

description: This dataset contains experimental data from a sample (5-bromo-3-ethenyl-1H-indole, InChI=1S/C10H8BrN/c1-2-7-6-12-10-4-3-8(11)5-9(7)10/h2-6,12H,1H2).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/krvxbecjusodah-uhfffaoysa-n/ir
title: IR (5-bromo-3-ethenyl-1H-indole, InChI=1S/C10H8BrN/c1-2-7-6-12-10-4-3-8(11)5-9(7)10/h2-6,12H,1H2)

description: dataset for IR
      
      IR (ATR, ṽ) = 3420, 3410, 2927, 2359, 1711, 1653, 1626, 1558, 1521, 1456, 1439, 1417, 1374, 1334, 1309, 1242, 1217, 1176, 1136, 1096, 1045, 997, 932, 878, 858, 830, 795, 778, 752, 727, 669, 629, 581, 547, 516, 490, 449, 418, 385 cm–1.
DOI: 10.14272/lcivjthfcbzakr-uhfffaoysa-n/ir
title: IR (, InChI=1S/C6H4N3.3C4H9.Sn/c7-9-8-6-4-2-1-3-5-6;3*1-3-4-2;/h2-5H;3*1,3-4H2,2H3;)

description: dataset for IR
      
      IR (ATR, ṽ) = 3464, 3364, 3073, 3036, 2955, 2920, 2871, 2853, 2732, 2357, 2343, 2219, 2190, 2174, 2157, 2123, 2059, 2043, 2031, 2019, 2013, 1998, 1982, 1960, 1949, 1935, 1876, 1856, 1837, 1817, 1782, 1754, 1739, 1727, 1713, 1690, 1678, 1660, 1639, 1619, 1603, 1572, 1564, 1515, 1499, 1462, 1415, 1374, 1307, 1283, 1250, 1232, 1217, 1195, 1175, 1152, 1117, 1075, 1048, 1024, 1001, 960, 875, 869, 846, 830, 797, 748, 691, 671, 606, 504, 467, 453, 430, 410 cm–1.
DOI: 10.14272/offjmdbnjhfcgb-agoptvsrsa-n.1
title: C26H30N4O4
title: InChI=1S/C26H30N4O4/c1-17-23(31)28-20(15-18-9-4-2-5-10-18)24(32)29-21(16-19-11-6-3-7-12-19)26(34)30-14-8-13-22(30)25(33)27-17/h2-7,9-12,17,20-22H,8,13-16H2,1H3,(H,27,33)(H,28,31)(H,29,32)/t17-,20-,21-,22+/m0/s1

description: This dataset contains experimental data from a sample ((3S,6S,9S,12R)-3,6-dibenzyl-9-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone, InChI=1S/C26H30N4O4/c1-17-23(31)28-20(15-18-9-4-2-5-10-18)24(32)29-21(16-19-11-6-3-7-12-19)26(34)30-14-8-13-22(30)25(33)27-17/h2-7,9-12,17,20-22H,8,13-16H2,1H3,(H,27,33)(H,28,31)(H,29,32)/t17-,20-,21-,22+/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/offjmdbnjhfcgb-agoptvsrsa-n/ir
title: infrared absorption spectroscopy (IR) ((3S,6S,9S,12R)-3,6-dibenzyl-9-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone)
title: InChI=1S/C26H30N4O4/c1-17-23(31)28-20(15-18-9-4-2-5-10-18)24(32)29-21(16-19-11-6-3-7-12-19)26(34)30-14-8-13-22(30)25(33)27-17/h2-7,9-12,17,20-22H,8,13-16H2,1H3,(H,27,33)(H,28,31)(H,29,32)/t17-,20-,21-,22+/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3438, 3277, 3026, 2969, 2924, 2359, 2341, 2331, 2325, 2212, 2019, 1752, 1737, 1725, 1711, 1688, 1664, 1660, 1650, 1641, 1631, 1619, 1607, 1564, 1548, 1529, 1513, 1495, 1482, 1452, 1442, 1433, 1378, 1368, 1348, 1327, 1305, 1283, 1230, 1201, 1130, 1032, 983, 936, 918, 897, 867, 832, 803, 750, 720, 697, 669, 648, 583, 557, 540, 524, 493, 469, 442, 414, 408 cm–1.