cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/wwhporvdznahju-uhfffaoysa-n/ir
title: IR (1-butylindole-5-carbonitrile, InChI=1S/C13H14N2/c1-2-3-7-15-8-6-12-9-11(10-14)4-5-13(12)15/h4-6,8-9H,2-3,7H2,1H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 3104, 2958, 2931, 2873, 2361, 2342, 2215, 1724, 1611, 1510, 1482, 1453, 1395, 1380, 1370, 1339, 1300, 1286, 1259, 1244, 1227, 1197, 1153, 1136, 1111, 1089, 1052, 1028, 1003, 982, 935, 885, 802, 789, 762, 722, 679, 669, 625, 591, 572, 540, 517, 494, 453, 421, 385 cm–1.
DOI: 10.14272/xfkwclgrwpwsmd-uhfffaoysa-n/ir.1
title: IR (1-(4-chlorophenyl)triazole, InChI=1S/C8H6ClN3/c9-7-1-3-8(4-2-7)12-6-5-10-11-12/h1-6H)

description: dataset for IR
      
      IR (ATR, ṽ) = 3128, 3101, 3079, 3069, 2953, 2922, 2853, 2794, 2634, 2424, 2357, 2329, 2272, 1904, 1833, 1756, 1741, 1729, 1660, 1611, 1597, 1499, 1478, 1440, 1407, 1321, 1297, 1283, 1228, 1201, 1160, 1126, 1103, 1093, 1040, 1011, 981, 954, 938, 883, 836, 824, 793, 742, 697, 650, 624, 516, 447, 416 cm–1.
DOI: 10.14272/bajbhtblunrxdy-ukthltgxsa-n.1
title: C20H27NO
title: InChI=1S/C20H27NO/c1-4-5-8-14-21-15-18(17-11-6-7-12-19(17)21)20(22)13-9-10-16(2)3/h6-7,9,11-13,15-16H,4-5,8,10,14H2,1-3H3/b13-9+

description: This dataset contains experimental data from a sample (InChI=1S/C20H27NO/c1-4-5-8-14-21-15-18(17-11-6-7-12-19(17)21)20(22)13-9-10-16(2)3/h6-7,9,11-13,15-16H,4-5,8,10,14H2,1-3H3/b13-9+).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/bajbhtblunrxdy-ukthltgxsa-n/ir
title: IR (, InChI=1S/C20H27NO/c1-4-5-8-14-21-15-18(17-11-6-7-12-19(17)21)20(22)13-9-10-16(2)3/h6-7,9,11-13,15-16H,4-5,8,10,14H2,1-3H3/b13-9+)

description: dataset for IR
      
      IR (ATR, ṽ) = 3105, 3053, 2955, 2928, 2870, 2361, 2342, 1725, 1655, 1599, 1575, 1521, 1485, 1463, 1387, 1340, 1298, 1275, 1248, 1218, 1187, 1166, 1147, 1132, 1105, 1064, 1035, 1013, 977, 939, 885, 846, 809, 800, 768, 744, 698, 669, 653, 619, 588, 572, 545, 517, 479, 428, 405, 397, 387 cm–1.
DOI: 10.14272/bvgvybcizhdftl-uhfffaoysa-n.1
title: C22H15F4N3O
title: InChI=1S/C22H15F4N3O/c23-16-11-9-14(10-12-16)13-29-19-17(7-4-8-18(19)22(24,25)26)20(28-29)27-21(30)15-5-2-1-3-6-15/h1-12H,13H2,(H,27,28,30)

description: This dataset contains experimental data from a sample (InChI=1S/C22H15F4N3O/c23-16-11-9-14(10-12-16)13-29-19-17(7-4-8-18(19)22(24,25)26)20(28-29)27-21(30)15-5-2-1-3-6-15/h1-12H,13H2,(H,27,28,30)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/bvgvybcizhdftl-uhfffaoysa-n/ir
title: IR (, InChI=1S/C22H15F4N3O/c23-16-11-9-14(10-12-16)13-29-19-17(7-4-8-18(19)22(24,25)26)20(28-29)27-21(30)15-5-2-1-3-6-15/h1-12H,13H2,(H,27,28,30))

description: dataset for IR
      
      IR (ATR, ṽ) = 3240, 3065, 2361, 2342, 1656, 1604, 1585, 1543, 1509, 1468, 1446, 1418, 1402, 1374, 1354, 1302, 1272, 1228, 1222, 1194, 1181, 1162, 1152, 1102, 1094, 1060, 1038, 1024, 1016, 965, 928, 908, 884, 846, 824, 795, 744, 727, 717, 693, 669, 629, 619, 595, 565, 544, 533, 516, 490, 448, 436, 419, 407, 397, 384 cm–1.
DOI: 10.14272/cmwyjvqthxqcst-uhfffaoysa-n.1
title: C18H13N3O
title: InChI=1S/C18H13N3O/c22-18(14-10-5-7-12-6-1-2-8-13(12)14)19-17-15-9-3-4-11-16(15)20-21-17/h1-11H,(H2,19,20,21,22)

description: This dataset contains experimental data from a sample (InChI=1S/C18H13N3O/c22-18(14-10-5-7-12-6-1-2-8-13(12)14)19-17-15-9-3-4-11-16(15)20-21-17/h1-11H,(H2,19,20,21,22)).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/fvnccyvoxydkdc-uhfffaoysa-n.1
title: C13H20OS2
title: InChI=1S/C13H20OS2/c1-8(2)12-9-3-4-10(11(14)7-9)13(12)15-5-6-16-13/h8-10,12H,3-7H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C13H20OS2/c1-8(2)12-9-3-4-10(11(14)7-9)13(12)15-5-6-16-13/h8-10,12H,3-7H2,1-2H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/fvnccyvoxydkdc-uhfffaoysa-n/ir
title: IR (, InChI=1S/C13H20OS2/c1-8(2)12-9-3-4-10(11(14)7-9)13(12)15-5-6-16-13/h8-10,12H,3-7H2,1-2H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 2955, 2926, 2920, 2867, 1725, 1462, 1444, 1427, 1401, 1385, 1366, 1352, 1336, 1276, 1246, 1217, 1164, 1144, 1124, 1105, 1081, 1028, 1003, 973, 940, 928, 914, 881, 850, 828, 818, 763, 742, 697, 679, 642, 602, 581, 508, 491, 469, 440, 416 cm–1.
DOI: 10.14272/hmzntzjeqftymz-uhfffaoysa-n.1
title: C22H24O5
title: InChI=1S/C22H24O5/c1-4-5-10-26-17-13-20(25-3)18-12-16(22(23)27-21(18)14-17)11-15-8-6-7-9-19(15)24-2/h6-9,12-14H,4-5,10-11H2,1-3H3

description: This dataset contains experimental data from a sample (7-butoxy-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one, InChI=1S/C22H24O5/c1-4-5-10-26-17-13-20(25-3)18-12-16(22(23)27-21(18)14-17)11-15-8-6-7-9-19(15)24-2/h6-9,12-14H,4-5,10-11H2,1-3H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/hmzntzjeqftymz-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (7-butoxy-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one)
title: InChI=1S/C22H24O5/c1-4-5-10-26-17-13-20(25-3)18-12-16(22(23)27-21(18)14-17)11-15-8-6-7-9-19(15)24-2/h6-9,12-14H,4-5,10-11H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3087, 3069, 3004, 2944, 2930, 2867, 2836, 1709, 1660, 1613, 1586, 1578, 1554, 1495, 1454, 1425, 1405, 1364, 1309, 1297, 1287, 1244, 1199, 1156, 1111, 1068, 1048, 1030, 1003, 985, 964, 952, 940, 932, 901, 883, 850, 836, 820, 769, 759, 744, 726, 689, 667, 648, 636, 595, 571, 553, 524, 493, 467, 447, 412 cm–1.
DOI: 10.14272/kfqmkxxfdcvedi-uhfffaoysa-n.1
title: C18H25NO
title: InChI=1S/C18H25NO/c1-3-4-5-6-7-10-13-19-14-17(15(2)20)16-11-8-9-12-18(16)19/h8-9,11-12,14H,3-7,10,13H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C18H25NO/c1-3-4-5-6-7-10-13-19-14-17(15(2)20)16-11-8-9-12-18(16)19/h8-9,11-12,14H,3-7,10,13H2,1-2H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/kfqmkxxfdcvedi-uhfffaoysa-n/ir
title: IR (, InChI=1S/C18H25NO/c1-3-4-5-6-7-10-13-19-14-17(15(2)20)16-11-8-9-12-18(16)19/h8-9,11-12,14H,3-7,10,13H2,1-2H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 2942, 2925, 2851, 1635, 1611, 1577, 1524, 1486, 1466, 1455, 1439, 1408, 1390, 1375, 1340, 1322, 1296, 1222, 1203, 1173, 1157, 1119, 1089, 1061, 1016, 1007, 996, 924, 890, 861, 829, 798, 768, 727, 647, 598, 574, 557, 429 cm–1.
DOI: 10.14272/mqameyflxkjjpk-xyokqwhbsa-n.1
title: C19H25NO
title: InChI=1S/C19H25NO/c1-4-5-13-20-14-17(16-10-6-7-11-18(16)20)19(21)12-8-9-15(2)3/h6-8,10-12,14-15H,4-5,9,13H2,1-3H3/b12-8+

description: This dataset contains experimental data from a sample (InChI=1S/C19H25NO/c1-4-5-13-20-14-17(16-10-6-7-11-18(16)20)19(21)12-8-9-15(2)3/h6-8,10-12,14-15H,4-5,9,13H2,1-3H3/b12-8+).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/mqameyflxkjjpk-xyokqwhbsa-n/ir
title: IR (, InChI=1S/C19H25NO/c1-4-5-13-20-14-17(16-10-6-7-11-18(16)20)19(21)12-8-9-15(2)3/h6-8,10-12,14-15H,4-5,9,13H2,1-3H3/b12-8+)

description: dataset for IR
      
      IR (ATR, ṽ) = 3105, 3053, 2955, 2929, 2870, 2361, 2342, 1655, 1599, 1574, 1521, 1485, 1463, 1387, 1368, 1343, 1298, 1264, 1227, 1194, 1166, 1147, 1132, 1103, 1067, 1033, 1013, 977, 939, 885, 846, 809, 798, 768, 744, 698, 669, 650, 619, 589, 572, 544, 518, 492, 477, 428, 404, 385 cm–1.
DOI: 10.14272/osijlxixcgmrer-uhfffaoysa-n/ir
title: IR (N-(3-iodophenyl)prop-2-enamide, InChI=1S/C9H8INO/c1-2-9(12)11-8-5-3-4-7(10)6-8/h2-6H,1H2,(H,11,12))

description: dataset for IR
      
      IR (ATR, ṽ) = 3282, 3254, 3234, 3169, 3101, 3065, 3044, 2922, 2853, 2361, 2344, 1929, 1909, 1890, 1860, 1662, 1635, 1605, 1581, 1534, 1524, 1468, 1445, 1417, 1332, 1317, 1268, 1245, 1193, 1169, 1092, 1062, 990, 976, 953, 943, 933, 894, 880, 871, 775, 748, 679, 657, 596, 560, 499, 426, 388 cm–1.
DOI: 10.14272/ydjfxlvhpnacdy-uhfffaoysa-n.1
title: 6-(1,3-dithiolan-2-ylidene)octan-3-one
title: InChI=1S/C11H18OS2/c1-3-9(5-6-10(12)4-2)11-13-7-8-14-11/h3-8H2,1-2H3

description: This dataset contains experimental data from a sample (6-(1,3-dithiolan-2-ylidene)octan-3-one, InChI=1S/C11H18OS2/c1-3-9(5-6-10(12)4-2)11-13-7-8-14-11/h3-8H2,1-2H3).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/ydjfxlvhpnacdy-uhfffaoysa-n/ir.1
title: IR (6-(1,3-dithiolan-2-ylidene)octan-3-one, InChI=1S/C11H18OS2/c1-3-9(5-6-10(12)4-2)11-13-7-8-14-11/h3-8H2,1-2H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 2967, 2932, 2877, 1750, 1711, 1672, 1603, 1456, 1411, 1374, 1270, 1203, 1111, 1073, 1048, 1001, 969, 952, 863, 850, 824, 718, 685, 575, 553, 442, 426, 414 cm–1.
DOI: 10.14272/clbngszvatzmfk-cunijqomsa-n.1
title: C32H39NO2
title: InChI=1S/C32H39NO2/c1-21(34)35-25-15-17-31(2)24(20-25)11-12-26-28-14-13-27(32(28,3)18-16-29(26)31)22-7-9-23(10-8-22)30-6-4-5-19-33-30/h4-10,13,19,24-26,28-29H,11-12,14-18,20H2,1-3H3/t24-,25-,26-,28-,29-,31-,32+/m0/s1

description: This dataset contains experimental data from a sample ([(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate, InChI=1S/C32H39NO2/c1-21(34)35-25-15-17-31(2)24(20-25)11-12-26-28-14-13-27(32(28,3)18-16-29(26)31)22-7-9-23(10-8-22)30-6-4-5-19-33-30/h4-10,13,19,24-26,28-29H,11-12,14-18,20H2,1-3H3/t24-,25-,26-,28-,29-,31-,32+/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/cmwyjvqthxqcst-uhfffaoysa-n/ir
title: IR (, InChI=1S/C18H13N3O/c22-18(14-10-5-7-12-6-1-2-8-13(12)14)19-17-15-9-3-4-11-16(15)20-21-17/h1-11H,(H2,19,20,21,22))

description: dataset for IR
      
      IR (ATR, ṽ) = 3511, 3362, 3287, 3191, 3159, 3130, 3091, 3046, 3006, 2963, 2928, 1672, 1629, 1615, 1590, 1529, 1509, 1472, 1382, 1368, 1352, 1289, 1258, 1205, 1152, 1134, 1095, 1077, 1030, 1005, 985, 934, 914, 897, 869, 834, 810, 783, 773, 742, 726, 650, 595, 549, 508, 469, 445, 426 cm–1.
DOI: 10.14272/isecrvnidhpyfa-dqenedrpsa-n.1
title: C25H43BrOSi
title: InChI=1S/C25H43BrOSi/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h11,17-21H,8-10,12-16H2,1-7H3/t17-,18-,19?,20-,21-,24-,25-/m0/s1

description: This dataset contains experimental data from a sample ([(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane, InChI=1S/C25H43BrOSi/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h11,17-21H,8-10,12-16H2,1-7H3/t17-,18-,19?,20-,21-,24-,25-/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/isecrvnidhpyfa-dqenedrpsa-n/ir
title: infrared absorption spectroscopy (IR) ([(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane)
title: InChI=1S/C25H43BrOSi/c1-23(2,3)28(6,7)27-18-12-14-24(4)17(16-18)8-9-19-20-10-11-22(26)25(20,5)15-13-21(19)24/h11,17-21H,8-10,12-16H2,1-7H3/t17-,18-,19?,20-,21-,24-,25-/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2949, 2924, 2851, 1744, 1591, 1462, 1451, 1375, 1360, 1247, 1187, 1132, 1086, 1068, 1057, 1030, 1006, 996, 966, 950, 939, 918, 898, 867, 833, 800, 771, 731, 707, 670, 653, 586, 470 cm–1.
DOI: 10.14272/kmblgufrzsqvsj-uhfffaoysa-n.1
title: 2-hydroxy-4,6-dimethoxybenzene-1,3-dicarbaldehyde
title: InChI=1S/C10H10O5/c1-14-8-3-9(15-2)7(5-12)10(13)6(8)4-11/h3-5,13H,1-2H3

description: This dataset contains experimental data from a sample (2-hydroxy-4,6-dimethoxybenzene-1,3-dicarbaldehyde, InChI=1S/C10H10O5/c1-14-8-3-9(15-2)7(5-12)10(13)6(8)4-11/h3-5,13H,1-2H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/kmblgufrzsqvsj-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (2-hydroxy-4,6-dimethoxybenzene-1,3-dicarbaldehyde)
title: InChI=1S/C10H10O5/c1-14-8-3-9(15-2)7(5-12)10(13)6(8)4-11/h3-5,13H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2992, 2945, 2884, 1679, 1599, 1568, 1506, 1473, 1452, 1421, 1401, 1364, 1312, 1251, 1210, 1159, 1135, 1118, 1027, 973, 929, 861, 800, 745, 710, 646, 630, 584, 510, 465, 419, 394 cm–1.
DOI: 10.14272/mxmaxvnqpzjohu-uhfffaoysa-n.2
title: C16H14BBrF3K
title: InChI=1S/C16H14BBrF3.K/c18-16-10-12-2-6-13-5-1-11(3-7-14(16)8-4-12)9-15(13)17(19,20)21;/h1,4-5,8-10H,2-3,6-7H2;/q-1;+1

description: This dataset contains experimental data from a sample (potassium;(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-trifluoroboranuide, InChI=1S/C16H14BBrF3.K/c18-16-10-12-2-6-13-5-1-11(3-7-14(16)8-4-12)9-15(13)17(19,20)21;/h1,4-5,8-10H,2-3,6-7H2;/q-1;+1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/mxmaxvnqpzjohu-uhfffaoysa-n/ir.1
title: infrared absorption spectroscopy (IR) (potassium;(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-trifluoroboranuide)
title: InChI=1S/C16H14BBrF3.K/c18-16-10-12-2-6-13-5-1-11(3-7-14(16)8-4-12)9-15(13)17(19,20)21;/h1,4-5,8-10H,2-3,6-7H2;/q-1;+1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3674, 3648, 2996, 2929, 2894, 2850, 1742, 1714, 1585, 1551, 1543, 1507, 1477, 1456, 1436, 1391, 1319, 1228, 1201, 1190, 1152, 1129, 1099, 1033, 972, 952, 933, 908, 892, 864, 824, 739, 705, 670, 650, 616, 611, 557, 524, 504, 476, 465, 432, 411, 401, 382 cm–1.
DOI: 10.14272/pdekzhfjfskvgd-uhfffaoysa-n.2
title: C17H15BrO
title: InChI=1S/C17H15BrO/c18-17-10-13-2-6-14-5-1-12(9-16(14)11-19)3-7-15(17)8-4-13/h1,4-5,8-11H,2-3,6-7H2

description: This dataset contains experimental data from a sample (11-bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carbaldehyde, InChI=1S/C17H15BrO/c18-17-10-13-2-6-14-5-1-12(9-16(14)11-19)3-7-15(17)8-4-13/h1,4-5,8-11H,2-3,6-7H2). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/pdekzhfjfskvgd-uhfffaoysa-n/ir.1
title: infrared absorption spectroscopy (IR) (11-bromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carbaldehyde)
title: InChI=1S/C17H15BrO/c18-17-10-13-2-6-14-5-1-12(9-16(14)11-19)3-7-15(17)8-4-13/h1,4-5,8-11H,2-3,6-7H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2962, 2928, 2888, 2851, 2816, 2730, 1904, 1679, 1584, 1548, 1540, 1473, 1446, 1434, 1391, 1319, 1300, 1282, 1252, 1225, 1194, 1186, 1159, 1142, 1130, 1102, 1088, 1030, 977, 970, 953, 935, 902, 892, 873, 858, 836, 806, 796, 769, 741, 718, 707, 667, 647, 622, 594, 523, 496, 477, 460, 453, 401 cm–1.
DOI: 10.14272/uoyuajmrjdtjjk-uhfffaoysa-n.1
title: 4-butoxy-2-hydroxy-6-methoxybenzaldehyde
title: InChI=1S/C12H16O4/c1-3-4-5-16-9-6-11(14)10(8-13)12(7-9)15-2/h6-8,14H,3-5H2,1-2H3

description: This dataset contains experimental data from a sample (4-butoxy-2-hydroxy-6-methoxybenzaldehyde, InChI=1S/C12H16O4/c1-3-4-5-16-9-6-11(14)10(8-13)12(7-9)15-2/h6-8,14H,3-5H2,1-2H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/uoyuajmrjdtjjk-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (4-butoxy-2-hydroxy-6-methoxybenzaldehyde)
title: InChI=1S/C12H16O4/c1-3-4-5-16-9-6-11(14)10(8-13)12(7-9)15-2/h6-8,14H,3-5H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2959, 2931, 2864, 1616, 1578, 1469, 1448, 1417, 1404, 1373, 1332, 1299, 1217, 1200, 1164, 1113, 1064, 1041, 996, 946, 899, 841, 824, 805, 795, 741, 728, 694, 654, 637, 547, 517, 483, 438 cm–1.
DOI: 10.17632/tjb8rh7z9g.1
title: Data for: A bibliometric review of laboratory safety in universities

description: Supplementary File with the list of the 219 publications
DOI: 10.18434/m32081
title: Computation of 3-d matrices of maximal trace over rotations

description: These programs compute 3x3 matrices of maximal trace over rotation matrices from input matrices. A dxd matrix M is of maximal trace over rotation matrices if given any dxd rotation matrix U, the trace of UM does not exceed that of M. Given a dxd matrix M, the problem of finding among all dxd rotation matrices U one such that UM is of maximal trace over rotation matrices is intricately related to the so-called constrained orthogonal Procrustes problem which is the least-squares problem that calls for a rotation matrix that optimally aligns two corresponding sets of points in d-dimensional Euclidean space.

The package consists of Fortran and Matlab programs, Matlab mex file of Fortran program, compiled mex file, and sample data file of 3x3 matrices. The software executes a procedure based on the Cayley transform and Newton's method that for each input matrix M computes a rotation matrix U such that UM is symmetric. If the procedure is successful (Newton's method didn't fail) a rotation matrix R (without the SVD) is computed such that RUM is of maximal trace over rotation matrices. If Newton's method fails, then using our version of the SVD method, the program computes a rotation matrix R such that RM is of maximal trace over rotation matrices.

Note the following: (a) The option exists in the Fortran code to do everything using our version of the SVD (singular value decomposition) method only. (b) In the Fortran code the integer variable ITEX is set to the maximum number of allowed iterations per input matrix of Newton's method. (c) The Matlab program can be used for the same purposes. (d) The option also exists in the Matlab code to do everything using the Matlab version of the SVD method only. Otherwise the Matlab mex file of the Fortran program is used by the Matlab code. This has the effect of executing the Fortran code as described above from the Matlab code.
DOI: 10.21952/wtr/1526625
title: Deep Unsaturated Zone Contributions to Carbon Cycling in Semiarid Environments, Journal of Geophysical Research

description: This data package contains core sample organic carbon (OC) and inorganic carbon (IC) , pore water dissolved organic carbon (DOC) and dissolved inorganic carbon (DIC), temperature depth profiles, subsurface carbon dioxide fluxes, 13C , depth and season-dependent respiration rates from incubated samples. This field‐based study spans a depth of 7 meters through the unsaturated zone into groundwater, and was done to explore depth-resolved carbon fluxes. Dissolved organic carbon flux and other environmental mechanisms are characteristic of arid‐ and semiarid climate regions, and can be incorporated to improve carbon flux predictions.
DOI: 10.14272/aqobczgnyidkij-cexmqfldsa-n.1
title: C30H50O
title: InChI=1S/C30H50O/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(31-7)30-18-22(30)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,19-27H,8,11-18H2,1-7H3/b10-9+/t20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1

description: This dataset contains experimental data from a sample ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane, InChI=1S/C30H50O/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(31-7)30-18-22(30)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,19-27H,8,11-18H2,1-7H3/b10-9+/t20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/aqobczgnyidkij-cexmqfldsa-n/ir
title: infrared absorption spectroscopy (IR) ((1S,2R,5R,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane)
title: InChI=1S/C30H50O/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(31-7)30-18-22(30)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,19-27H,8,11-18H2,1-7H3/b10-9+/t20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2952, 2929, 2867, 2851, 2817, 1735, 1455, 1380, 1344, 1324, 1295, 1269, 1242, 1200, 1183, 1152, 1132, 1113, 1098, 1060, 1016, 1000, 970, 945, 919, 894, 861, 813, 779, 615 cm–1.
DOI: 10.14272/clbngszvatzmfk-cunijqomsa-n/ir
title: infrared absorption spectroscopy (IR) ([(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-(4-pyridin-2-ylphenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate)
title: InChI=1S/C32H39NO2/c1-21(34)35-25-15-17-31(2)24(20-25)11-12-26-28-14-13-27(32(28,3)18-16-29(26)31)22-7-9-23(10-8-22)30-6-4-5-19-33-30/h4-10,13,19,24-26,28-29H,11-12,14-18,20H2,1-3H3/t24-,25-,26-,28-,29-,31-,32+/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3043, 2927, 2917, 2873, 2850, 1727, 1606, 1587, 1571, 1465, 1451, 1434, 1381, 1370, 1296, 1248, 1188, 1146, 1130, 1094, 1081, 1062, 1024, 989, 963, 924, 905, 885, 853, 800, 785, 778, 751, 742, 727, 694, 628, 602, 585, 565, 534, 517, 486, 449, 402 cm–1.
DOI: 10.14272/ibpoqyvkryeihw-iqfvzdchsa-n.1
title: C26H38Pt2
title: InChI=1S/C22H26.4CH3.2Pt/c1-3-7-11-19(12-8-4-1)21-15-17-22(18-16-21)20-13-9-5-2-6-10-14-20;;;;;;/h1-3,5,12,14-18H,4,6-11,13H2;4*1H3;;/b3-1-,5-2-,19-12+,20-14+;;;;;;

description: This dataset contains experimental data from a sample (InChI=1S/C22H26.4CH3.2Pt/c1-3-7-11-19(12-8-4-1)21-15-17-22(18-16-21)20-13-9-5-2-6-10-14-20;;;;;;/h1-3,5,12,14-18H,4,6-11,13H2;4*1H3;;/b3-1-,5-2-,19-12+,20-14+;;;;;;).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/jfjcfuxiglmbcp-ctiyngtbsa-n.1
title: C15H15ClO
title: InChI=1S/C15H15ClO/c16-14-10-8-13(9-11-14)15(17)12-6-4-2-1-3-5-7-12/h1-2,7-11H,3-6H2/b2-1-,12-7+

description: This dataset contains experimental data from a sample (InChI=1S/C15H15ClO/c16-14-10-8-13(9-11-14)15(17)12-6-4-2-1-3-5-7-12/h1-2,7-11H,3-6H2/b2-1-,12-7+).
      The datasets from the following experiments are available:
      
      IR
DOI: 10.14272/jfjcfuxiglmbcp-ctiyngtbsa-n/ir
title: IR (, InChI=1S/C15H15ClO/c16-14-10-8-13(9-11-14)15(17)12-6-4-2-1-3-5-7-12/h1-2,7-11H,3-6H2/b2-1-,12-7+)

description: dataset for IR
      
      IR (ATR, ṽ) = 3411, 3070, 3009, 2944, 2929, 2885, 2839, 1912, 1714, 1672, 1645, 1587, 1568, 1509, 1485, 1445, 1428, 1398, 1367, 1269, 1227, 1173, 1118, 1089, 1057, 1011, 984, 965, 928, 905, 840, 792, 758, 694, 684, 664, 629, 584, 540, 528, 514, 476, 432, 412, 394 cm–1.
DOI: 10.14272/nfpbqsqjiowfbm-uhfffaoysa-n.1
title: 5,7-dimethoxy-3-methylchromen-2-one
title: InChI=1S/C12H12O4/c1-7-4-9-10(15-3)5-8(14-2)6-11(9)16-12(7)13/h4-6H,1-3H3

description: This dataset contains experimental data from a sample (5,7-dimethoxy-3-methylchromen-2-one, InChI=1S/C12H12O4/c1-7-4-9-10(15-3)5-8(14-2)6-11(9)16-12(7)13/h4-6H,1-3H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/nfpbqsqjiowfbm-uhfffaoysa-n/ir
title: infrared absorption spectroscopy (IR) (5,7-dimethoxy-3-methylchromen-2-one)
title: InChI=1S/C12H12O4/c1-7-4-9-10(15-3)5-8(14-2)6-11(9)16-12(7)13/h4-6H,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3393, 3133, 3002, 2989, 2951, 2917, 2884, 2849, 2727, 2664, 2574, 2550, 2520, 2493, 2445, 2259, 2079, 1759, 1720, 1704, 1608, 1578, 1502, 1475, 1453, 1431, 1366, 1349, 1319, 1264, 1224, 1204, 1190, 1147, 1108, 1075, 1040, 1003, 990, 945, 926, 891, 858, 812, 789, 759, 722, 710, 646, 632, 601, 552, 528, 500, 463, 452, 416 cm–1.
DOI: 10.14272/nxjcrelrqhzbqa-uhfffaoysa-n.1
title: 5,7-dimethoxychromen-2-one
title: InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3

description: This dataset contains experimental data from a sample (5,7-dimethoxychromen-2-one, InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR)
DOI: 10.14272/pbtxxvfxwajeji-qkkcaoigsa-n.1
title: C17H21NO
title: InChI=1S/C17H21NO/c1-18(2)16-12-8-11-15(13-16)17(19)14-9-6-4-3-5-7-10-14/h3-4,8,10-13H,5-7,9H2,1-2H3/b4-3-,14-10+

description: This dataset contains experimental data from a sample (InChI=1S/C17H21NO/c1-18(2)16-12-8-11-15(13-16)17(19)14-9-6-4-3-5-7-10-14/h3-4,8,10-13H,5-7,9H2,1-2H3/b4-3-,14-10+).
      The datasets from the following experiments are available:
      
      IR