cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.5682838
title: First occurrence of Ibacinae (Eucrustacea: Decapoda: Scyllaridae) from the Eocene of Pakistan

description: The fossil record of slipper lobsters (Scyllaridae) is very poor, even though the earliest species of the modern slipper lobsters (Neoscyllaridae) are known from the Early Cretaceous. Among the clades (‘subfamilies’) of slipper lobsters, perhaps the most remarkable is Ibacinae (currently monogeneric), which contains species with a very wide carapace (cephalothoracic shield) and very deep incisions. Fossil species assigned to Ibacinae were reported from the Oligocene and Pleistocene. However, a recent reappraisal of Scyllaridae phylogeny revealed that the genus to which these two fossil occurrences belong is not closely allied to Ibacinae. Therefore, Ibacinae was left with no known fossil record until the present study. The present study describes a new species, which can be confidently assigned to Ibacinae (closely allied to <i>Ibacus</i>), from the Ypresian (early Eocene) of the Ghazij Formation in Shaisuro, Dera Ghazi Khan District, Pakistan. This new species, <i>Ibacus? mazariorum</i> sp. nov., corresponds to the oldest recorded occurrence of Ibacinae. The Ghazij Formation was deposited on the north-western margin of the India-Pakistan plate during a critical period, shortly before the collision between the India-Pakistan plate and Asia. Consequently, it is possible that <i>Ibacus</i> and closely allied species may have remained in the same biogeographical area since the Eocene. Considering the extant and fossil distribution of Ibacinae, additional fossil discoveries may be found in existing collections and fossiliferous outcrops from the Neotethys, Indian and Pacific oceans. http://zoobank.org/urn:lsid:zoobank.org:pub:84F54514-AA21-4A9D-91CA-BDCACBA5F4F8
DOI: 10.6084/m9.figshare.5682838.v1
title: First occurrence of Ibacinae (Eucrustacea: Decapoda: Scyllaridae) from the Eocene of Pakistan

description: The fossil record of slipper lobsters (Scyllaridae) is very poor, even though the earliest species of the modern slipper lobsters (Neoscyllaridae) are known from the Early Cretaceous. Among the clades (‘subfamilies’) of slipper lobsters, perhaps the most remarkable is Ibacinae (currently monogeneric), which contains species with a very wide carapace (cephalothoracic shield) and very deep incisions. Fossil species assigned to Ibacinae were reported from the Oligocene and Pleistocene. However, a recent reappraisal of Scyllaridae phylogeny revealed that the genus to which these two fossil occurrences belong is not closely allied to Ibacinae. Therefore, Ibacinae was left with no known fossil record until the present study. The present study describes a new species, which can be confidently assigned to Ibacinae (closely allied to <i>Ibacus</i>), from the Ypresian (early Eocene) of the Ghazij Formation in Shaisuro, Dera Ghazi Khan District, Pakistan. This new species, <i>Ibacus? mazariorum</i> sp. nov., corresponds to the oldest recorded occurrence of Ibacinae. The Ghazij Formation was deposited on the north-western margin of the India-Pakistan plate during a critical period, shortly before the collision between the India-Pakistan plate and Asia. Consequently, it is possible that <i>Ibacus</i> and closely allied species may have remained in the same biogeographical area since the Eocene. Considering the extant and fossil distribution of Ibacinae, additional fossil discoveries may be found in existing collections and fossiliferous outcrops from the Neotethys, Indian and Pacific oceans. http://zoobank.org/urn:lsid:zoobank.org:pub:84F54514-AA21-4A9D-91CA-BDCACBA5F4F8
DOI: 10.14272/fvgokcwndnldfp-fqvdshnbsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C66H50N4O4/c1-3-73-65(71)51-29-25-49(26-30-51)63-59-39-35-55(67-59)53(33-19-43-15-21-47(22-16-43)45-11-7-5-8-12-45)57-37-41-61(69-57)64(50-27-31-52(32-28-50)66(72)74-4-2)62-42-38-58(70-62)54(56-36-40-60(63)68-56)34-20-44-17-23-48(24-18-44)46-13-9-6-10-14-46/h5-42,67,70H,3-4H2,1-2H3/b33-19+,34-20+,55-53-,56-54-,57-53-,58-54-,63-59-,63-60-,64-61-,64-62-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3025 (vw) 1712 (w), 1601 (vw), 1564 (vw), 1484 (w), 1403 (vw), 1363 (vw), 1266 (w), 1222 (vw), 1179 (w), 1157 (vw), 1102 (w), 1022 (vw), 1005 (vw), 973 (w), 923 (vw), 856 (w), 827 (vw), 796 (w), 759 (w), 730 (w), 689 (w), 633 (vw), 558 (vw), 503 (vw), 479 (vw), 448 (vw), 418 (vw) cm–1.
DOI: 10.14272/fvgokcwndnldfp-fqvdshnbsa-n.1
title: Diethyl 4,4'-(10,20-bis((E)-2-([1,1'-biphenyl]-4-yl)vinyl)por-phyrin-5,15-diyl)dibenzoate
title: InChI=1S/C66H50N4O4/c1-3-73-65(71)51-29-25-49(26-30-51)63-59-39-35-55(67-59)53(33-19-43-15-21-47(22-16-43)45-11-7-5-8-12-45)57-37-41-61(69-57)64(50-27-31-52(32-28-50)66(72)74-4-2)62-42-38-58(70-62)54(56-36-40-60(63)68-56)34-20-44-17-23-48(24-18-44)46-13-9-6-10-14-46/h5-42,67,70H,3-4H2,1-2H3/b33-19+,34-20+,55-53-,56-54-,57-53-,58-54-,63-59-,63-60-,64-61-,64-62-

description: This dataset contains experimental data from a sample (InChI=1S/C66H50N4O4/c1-3-73-65(71)51-29-25-49(26-30-51)63-59-39-35-55(67-59)53(33-19-43-15-21-47(22-16-43)45-11-7-5-8-12-45)57-37-41-61(69-57)64(50-27-31-52(32-28-50)66(72)74-4-2)62-42-38-58(70-62)54(56-36-40-60(63)68-56)34-20-44-17-23-48(24-18-44)46-13-9-6-10-14-46/h5-42,67,70H,3-4H2,1-2H3/b33-19+,34-20+,55-53-,56-54-,57-53-,58-54-,63-59-,63-60-,64-61-,64-62-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/fvgokcwndnldfp-fqvdshnbsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C66H50N4O4/c1-3-73-65(71)51-29-25-49(26-30-51)63-59-39-35-55(67-59)53(33-19-43-15-21-47(22-16-43)45-11-7-5-8-12-45)57-37-41-61(69-57)64(50-27-31-52(32-28-50)66(72)74-4-2)62-42-38-58(70-62)54(56-36-40-60(63)68-56)34-20-44-17-23-48(24-18-44)46-13-9-6-10-14-46/h5-42,67,70H,3-4H2,1-2H3/b33-19+,34-20+,55-53-,56-54-,57-53-,58-54-,63-59-,63-60-,64-61-,64-62-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (300 MHz, CDCl3 + TFA-d, ppm) δ = 1.61 (t, 3J = 7.2 Hz, 6H, 2 × CH2CH3), 4.67 (q, 3J = 7.1 Hz, 4H, 2 × CH2CH3), 7.47 (t, 3J = 7.5 Hz, 2H, 2 × p‑CHPh), 7.57 (t, 3J = 7.5 Hz, 4H, 4 × p‑CHPh), 7.80 (d, 3J = 7.5 Hz, 4H, 4 × o‑CHPh), 7.94 (d, 3J = 8.2 Hz, 4H, 4 × CHAr), 7.99 (d, 3J = 15.5 Hz, 2H, 2 × CH=CH‑CArPh), 8.18 (d, 3J = 8.1 Hz, 4H, 4 × CHAr), 8.50 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 8.58 (d, 3J = 8.1 Hz, 4H, 4 × CHAr), 8.68 (d, 3J = 8.1 Hz, 4H, 4 × CHAr), 8.98 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 9.67 (d, 3J = 15.4 Hz, 2H, 2 × CH=CH‑CArPh). (2H (NH protons) not observed due to addition of TFA-d). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.57 ppm).
DOI: 10.14272/fvgokcwndnldfp-fqvdshnbsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C66H50N4O4/c1-3-73-65(71)51-29-25-49(26-30-51)63-59-39-35-55(67-59)53(33-19-43-15-21-47(22-16-43)45-11-7-5-8-12-45)57-37-41-61(69-57)64(50-27-31-52(32-28-50)66(72)74-4-2)62-42-38-58(70-62)54(56-36-40-60(63)68-56)34-20-44-17-23-48(24-18-44)46-13-9-6-10-14-46/h5-42,67,70H,3-4H2,1-2H3/b33-19+,34-20+,55-53-,56-54-,57-53-,58-54-,63-59-,63-60-,64-61-,64-62-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 + TFA-d, ppm) δ = 14.5 (+, 2 × CH3), 62.8 (2 × CH2), 100.1 (Cq), 126.5 (+, CH), 127.4 (+, CH), 128.3 (+, CH), 128.6 (+, CH), 129.2 (+, CH), 129.2 (+, CH), 129.9 (+, CH), 131.8 (Cq), 136.1 (Cq), 138.0 (+, CH), 140.2 (Cq), 143.2, 143.8, 144.0 (Cq), 146.3 (Cq), 151.3 (+, CH), 153.6 (Cq), 167.7 (Cq, 2 × COO). Distribution of remaining carbons (42C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm).
DOI: 10.14272/fvgokcwndnldfp-fqvdshnbsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C66H50N4O4/c1-3-73-65(71)51-29-25-49(26-30-51)63-59-39-35-55(67-59)53(33-19-43-15-21-47(22-16-43)45-11-7-5-8-12-45)57-37-41-61(69-57)64(50-27-31-52(32-28-50)66(72)74-4-2)62-42-38-58(70-62)54(56-36-40-60(63)68-56)34-20-44-17-23-48(24-18-44)46-13-9-6-10-14-46/h5-42,67,70H,3-4H2,1-2H3/b33-19+,34-20+,55-53-,56-54-,57-53-,58-54-,63-59-,63-60-,64-61-,64-62-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 963 (11) [M + H]+, 663 (11), 613 (19), 460 (100). HRMS (C66H50O4N4): calcd 962.3827, found 962.3830.
DOI: 10.14272/qfysfcftscmlog-szxtzknnsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C56H36N6O4/c1-3-65-55(63)41-19-15-39(16-20-41)53-49-29-25-45(59-49)43(23-13-35-5-9-37(33-57)10-6-35)47-27-31-51(61-47)54(40-17-21-42(22-18-40)56(64)66-4-2)52-32-28-48(62-52)44(46-26-30-50(53)60-46)24-14-36-7-11-38(34-58)12-8-36/h5-12,15-22,25-32,59,62H,3-4H2,1-2H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 857 (22) [M + H]+, 663 (100), 647 (40), 460 (97).HRMS (C56H37O4N6): calc.: 857.2876, found: 857.2877.
DOI: 10.14272/qfysfcftscmlog-szxtzknnsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C56H36N6O4/c1-3-65-55(63)41-19-15-39(16-20-41)53-49-29-25-45(59-49)43(23-13-35-5-9-37(33-57)10-6-35)47-27-31-51(61-47)54(40-17-21-42(22-18-40)56(64)66-4-2)52-32-28-48(62-52)44(46-26-30-50(53)60-46)24-14-36-7-11-38(34-58)12-8-36/h5-12,15-22,25-32,59,62H,3-4H2,1-2H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2921 (vw), 2223 (w), 2190 (w), 1711 (w), 1599 (w), 1552 (w), 1472 (w), 1399 (w), 1365 (w), 1267 (m), 1180 (w), 1155 (w), 1099 (m), 1019 (w), 973 (w), 923 (w), 867 (w), 827 (w), 795 (m), 761 (w), 721 (m), 548 (w), 485 (w), 386 (vw) cm–1.
DOI: 10.14272/qfysfcftscmlog-szxtzknnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C56H36N6O4/c1-3-65-55(63)41-19-15-39(16-20-41)53-49-29-25-45(59-49)43(23-13-35-5-9-37(33-57)10-6-35)47-27-31-51(61-47)54(40-17-21-42(22-18-40)56(64)66-4-2)52-32-28-48(62-52)44(46-26-30-50(53)60-46)24-14-36-7-11-38(34-58)12-8-36/h5-12,15-22,25-32,59,62H,3-4H2,1-2H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH2CH3), 61.6 (–, 2 × CH2), 89.5 (Cq), 96.0 (Cq), 112.1 (Cq), 118.7 (Cq), 121.5 (Cq), 128.3 (+, CH), 128.5 (Cq), 130.6 (Cq), 132.3 (+, CH), 132.6 (+, CH), 134.5 (+, CH), 142.9 (Cq), 145.7 (Cq), 148.3 (Cq), 166.8 (Cq, 2 × COO). Distribution of remaining carbons (36C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm).
DOI: 10.14272/qfysfcftscmlog-szxtzknnsa-n.1
title: Diethyl 4,4'-(10,20-bis(4-cyanophenylethynyl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C56H36N6O4/c1-3-65-55(63)41-19-15-39(16-20-41)53-49-29-25-45(59-49)43(23-13-35-5-9-37(33-57)10-6-35)47-27-31-51(61-47)54(40-17-21-42(22-18-40)56(64)66-4-2)52-32-28-48(62-52)44(46-26-30-50(53)60-46)24-14-36-7-11-38(34-58)12-8-36/h5-12,15-22,25-32,59,62H,3-4H2,1-2H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-

description: This dataset contains experimental data from a sample (InChI=1S/C56H36N6O4/c1-3-65-55(63)41-19-15-39(16-20-41)53-49-29-25-45(59-49)43(23-13-35-5-9-37(33-57)10-6-35)47-27-31-51(61-47)54(40-17-21-42(22-18-40)56(64)66-4-2)52-32-28-48(62-52)44(46-26-30-50(53)60-46)24-14-36-7-11-38(34-58)12-8-36/h5-12,15-22,25-32,59,62H,3-4H2,1-2H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/qfysfcftscmlog-szxtzknnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C56H36N6O4/c1-3-65-55(63)41-19-15-39(16-20-41)53-49-29-25-45(59-49)43(23-13-35-5-9-37(33-57)10-6-35)47-27-31-51(61-47)54(40-17-21-42(22-18-40)56(64)66-4-2)52-32-28-48(62-52)44(46-26-30-50(53)60-46)24-14-36-7-11-38(34-58)12-8-36/h5-12,15-22,25-32,59,62H,3-4H2,1-2H3/b45-43-,46-44-,47-43-,48-44-,53-49-,53-50-,54-51-,54-52-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.04 (bs, 2H, 2 × NH), 1.58 (t, 3J = 7.2 Hz, 6H, 2 × CH2CH3), 4.61 (q, 3J = 7.1 Hz, 4H, 2 × CH2CH3), 7.86 (d, 3J = 8.0 Hz, 4H, 4 × o‑CHArCN), 8.09 (d, 3J = 8.0 Hz, 4H, 4 × m‑CHArCN), 8.28 (d, 3J = 8.0 Hz, 4H, 4 × o‑CHAr), 8.50 (d, 3J = 8.0 Hz, 4H, 4 × m‑CHAr), 8.82 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 9.64 (d, 3J = 4.7 Hz, 4H, 4 × CHPyr). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.55 ppm).
DOI: 10.14272/cmtsbeaotmvzio-kzhxvfcisa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C58H42N4O6/c1-5-67-57(65)43-21-17-41(18-22-43)55-51-31-27-47(59-51)45(25-11-37-7-13-39(14-8-37)35(3)63)49-29-33-53(61-49)56(42-19-23-44(24-20-42)58(66)68-6-2)54-34-30-50(62-54)46(48-28-32-52(55)60-48)26-12-38-9-15-40(16-10-38)36(4)64/h7-10,13-24,27-34,59,62H,5-6H2,1-4H3/b47-45-,48-46-,49-45-,50-46-,55-51-,55-52-,56-53-,56-54-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2920 (w), 2850 (w), 2192 (vw), 1714 (w), 1681 (m), 1597 (w), 1551 (w), 1464 (w), 1401 (w), 1355 (w), 1260 (m), 1159 (w), 1097 (m), 1020 (w), 972 (w), 923 (w), 866 (w), 832 (w), 818 (w), 800 (m), 759 (w), 715 (w), 674 (w), 581 (w) cm–1.
DOI: 10.14272/cmtsbeaotmvzio-kzhxvfcisa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C58H42N4O6/c1-5-67-57(65)43-21-17-41(18-22-43)55-51-31-27-47(59-51)45(25-11-37-7-13-39(14-8-37)35(3)63)49-29-33-53(61-49)56(42-19-23-44(24-20-42)58(66)68-6-2)54-34-30-50(62-54)46(48-28-32-52(55)60-48)26-12-38-9-15-40(16-10-38)36(4)64/h7-10,13-24,27-34,59,62H,5-6H2,1-4H3/b47-45-,48-46-,49-45-,50-46-,55-51-,55-52-,56-53-,56-54-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 906 (14), 891 (19) [M + H]+, 774 (10), 663 (54), 647 (52), 576 (20), 506 (100), 419 (45).HRMS (C58H43O6N4): calc.: 891.3183, found: 891.3183.
DOI: 10.14272/cmtsbeaotmvzio-kzhxvfcisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C58H42N4O6/c1-5-67-57(65)43-21-17-41(18-22-43)55-51-31-27-47(59-51)45(25-11-37-7-13-39(14-8-37)35(3)63)49-29-33-53(61-49)56(42-19-23-44(24-20-42)58(66)68-6-2)54-34-30-50(62-54)46(48-28-32-52(55)60-48)26-12-38-9-15-40(16-10-38)36(4)64/h7-10,13-24,27-34,59,62H,5-6H2,1-4H3/b47-45-,48-46-,49-45-,50-46-,55-51-,55-52-,56-53-,56-54-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH2CH3), 29.9 (+, 2 × OCCH3), 61.6 (–, 2 × CH2), 95.1 (Cq), 97.0 (Cq), 101.1 (Cq), 121.3 (Cq), 128.3 (+, CH), 128.5 (Cq), 128.8 (+, CH), 130.5 (Cq), 131.9 (+, CH), 134.6 (+, CH), 136.7 (Cq), 145.8 (Cq), 166.9 (Cq, 2 × COO), 197.4 (Cq, 2 × CH3CO). Distribution of remaining carbons (36C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm).
DOI: 10.6084/m9.figshare.5682754
title: YUV input PCA dataset.

description: Each column represents a vector of 25600 elements that were obtained from the calculation of 30 PCA for the Y component 10 for the U componet and 10 for the V component ofthe YUV color matrix, to the image dataset.
DOI: 10.14272/cmtsbeaotmvzio-kzhxvfcisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C58H42N4O6/c1-5-67-57(65)43-21-17-41(18-22-43)55-51-31-27-47(59-51)45(25-11-37-7-13-39(14-8-37)35(3)63)49-29-33-53(61-49)56(42-19-23-44(24-20-42)58(66)68-6-2)54-34-30-50(62-54)46(48-28-32-52(55)60-48)26-12-38-9-15-40(16-10-38)36(4)64/h7-10,13-24,27-34,59,62H,5-6H2,1-4H3/b47-45-,48-46-,49-45-,50-46-,55-51-,55-52-,56-53-,56-54-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.06 (bs, 2H, 2 × NH), 1.58 (t, 3J = 7.1 Hz, 6H, 2 × CH2CH3), 2.70 (s, 6H, 2 × OCCH3), 4.61 (q, 3J = 7.2 Hz, 4H, 2 × CH2), 8.04 (d, 3J = 7.8 Hz, 4H, 4 × CHArAc), 8.12 (d, 3J = 7.7 Hz, 4H, 4 × CHArAc), 8.28 (d, 3J = 7.7 Hz, 4H, 4 × o‑CHAr), 8.50 (d, 3J = 7.7 Hz, 4H, 4 × m‑CHAr), 8.79 (d, 3J = 4.5 Hz, 4H, 4 × CHPyr), 9.64 (d, 3J = 4.6 Hz, 4H, 4 × CHPyr). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.56 ppm).
DOI: 10.14272/cmtsbeaotmvzio-kzhxvfcisa-n.1
title: Diethyl 4,4'-(10,20-bis(4-acetylphenylethynyl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C58H42N4O6/c1-5-67-57(65)43-21-17-41(18-22-43)55-51-31-27-47(59-51)45(25-11-37-7-13-39(14-8-37)35(3)63)49-29-33-53(61-49)56(42-19-23-44(24-20-42)58(66)68-6-2)54-34-30-50(62-54)46(48-28-32-52(55)60-48)26-12-38-9-15-40(16-10-38)36(4)64/h7-10,13-24,27-34,59,62H,5-6H2,1-4H3/b47-45-,48-46-,49-45-,50-46-,55-51-,55-52-,56-53-,56-54-

description: This dataset contains experimental data from a sample (InChI=1S/C58H42N4O6/c1-5-67-57(65)43-21-17-41(18-22-43)55-51-31-27-47(59-51)45(25-11-37-7-13-39(14-8-37)35(3)63)49-29-33-53(61-49)56(42-19-23-44(24-20-42)58(66)68-6-2)54-34-30-50(62-54)46(48-28-32-52(55)60-48)26-12-38-9-15-40(16-10-38)36(4)64/h7-10,13-24,27-34,59,62H,5-6H2,1-4H3/b47-45-,48-46-,49-45-,50-46-,55-51-,55-52-,56-53-,56-54-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.6084/m9.figshare.5682754.v1
title: YUV input PCA dataset

description: Each column represents a vector of 25600 elements that were obtained from the calculation of 30 PCA for the Y component 10 for the U componet and 10 for the V component ofthe YUV color matrix , to the image dataset.
DOI: 10.6084/m9.figshare.5682739
title: LPC input coeficients of the YUV histogram data

description: LPC coefficient of the histograms, each column is a vector of 300 elements, which contain the LPC coefficients of calculated from the YUV, 100 histograms for each colour histogram.
DOI: 10.14272/qeqhsjuidfmshk-lvylmhptsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)35-15-11-33(12-16-35)49-45-27-23-41(55-45)39(21-19-37-9-5-7-31-53-37)43-25-29-47(57-43)50(34-13-17-36(18-14-34)52(60)62-4-2)48-30-26-44(58-48)40(42-24-28-46(49)56-42)22-20-38-10-6-8-32-54-38/h5-18,23-32,55,58H,3-4H2,1-2H3/b41-39-,42-40-,43-39-,44-40-,49-45-,49-46-,50-47-,50-48-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 809 (100) [M+H]+, 808 (52) [M]+. HRMS (C52H37O4N6): calcd 809.2876, found 809.2878.
DOI: 10.14272/qeqhsjuidfmshk-lvylmhptsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)35-15-11-33(12-16-35)49-45-27-23-41(55-45)39(21-19-37-9-5-7-31-53-37)43-25-29-47(57-43)50(34-13-17-36(18-14-34)52(60)62-4-2)48-30-26-44(58-48)40(42-24-28-46(49)56-42)22-20-38-10-6-8-32-54-38/h5-18,23-32,55,58H,3-4H2,1-2H3/b41-39-,42-40-,43-39-,44-40-,49-45-,49-46-,50-47-,50-48-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3316, 3114, 2919, 2850, 2198, 1706, 1578, 1552, 1461, 1426, 1400, 1360, 1268, 1149, 1097, 1019, 974, 925, 867, 808, 771, 759, 734, 715, 633, 598, 514, 441, 401 cm–1.
DOI: 10.6084/m9.figshare.5682739.v1
title: LPC input coeficients of the YUV histogram data

description: LPC coefficient of the histograms, each column is a vector of 300 elements, which contain the LPC coefficients of calculated from the YUV, 100 histograms for each colour histogram.
DOI: 10.14272/qeqhsjuidfmshk-lvylmhptsa-n.1
title: Diethyl 4,4'-(10,20-bis(2-pyridinylethynyl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)35-15-11-33(12-16-35)49-45-27-23-41(55-45)39(21-19-37-9-5-7-31-53-37)43-25-29-47(57-43)50(34-13-17-36(18-14-34)52(60)62-4-2)48-30-26-44(58-48)40(42-24-28-46(49)56-42)22-20-38-10-6-8-32-54-38/h5-18,23-32,55,58H,3-4H2,1-2H3/b41-39-,42-40-,43-39-,44-40-,49-45-,49-46-,50-47-,50-48-

description: This dataset contains experimental data from a sample (InChI=1S/C52H36N6O4/c1-3-61-51(59)35-15-11-33(12-16-35)49-45-27-23-41(55-45)39(21-19-37-9-5-7-31-53-37)43-25-29-47(57-43)50(34-13-17-36(18-14-34)52(60)62-4-2)48-30-26-44(58-48)40(42-24-28-46(49)56-42)22-20-38-10-6-8-32-54-38/h5-18,23-32,55,58H,3-4H2,1-2H3/b41-39-,42-40-,43-39-,44-40-,49-45-,49-46-,50-47-,50-48-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/qeqhsjuidfmshk-lvylmhptsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)35-15-11-33(12-16-35)49-45-27-23-41(55-45)39(21-19-37-9-5-7-31-53-37)43-25-29-47(57-43)50(34-13-17-36(18-14-34)52(60)62-4-2)48-30-26-44(58-48)40(42-24-28-46(49)56-42)22-20-38-10-6-8-32-54-38/h5-18,23-32,55,58H,3-4H2,1-2H3/b41-39-,42-40-,43-39-,44-40-,49-45-,49-46-,50-47-,50-48-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH3), 61.6 (–, 2 × CH2), 91.5 (Cq), 96.8 (Cq), 100.6 (Cq), 121.2 (Cq), 123.3 (+, CH), 127.7 (+, CH), 128.3 (+, CH), 130.5 (Cq), 134.6 (+, CH), 136.6 (+, CH), 144.1 (Cq), 145.9 (Cq), 150.7 (+, CH), 166.9 (Cq, 2 × COO). Distribution of remaining carbons (33C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm).
DOI: 10.6084/m9.figshare.5682721
title: YUV Histogram Inputs

description: Each column of this dataset represents the histogram of each image of the image dataset in te RGB colour space
DOI: 10.14272/qeqhsjuidfmshk-lvylmhptsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)35-15-11-33(12-16-35)49-45-27-23-41(55-45)39(21-19-37-9-5-7-31-53-37)43-25-29-47(57-43)50(34-13-17-36(18-14-34)52(60)62-4-2)48-30-26-44(58-48)40(42-24-28-46(49)56-42)22-20-38-10-6-8-32-54-38/h5-18,23-32,55,58H,3-4H2,1-2H3/b41-39-,42-40-,43-39-,44-40-,49-45-,49-46-,50-47-,50-48-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.09 (bs, 2H, 2 × NH), 1.58 (t, 3J = 7.1 Hz, 6H, 2 × CH3), 4.61 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.43 (ddd, 3J = 7.6, 4.9, 4J = 0.9 Hz, 2H, 2 × CHPyridin-5), 7.91 (td, 3J = 7.6, 4J = 1.7 Hz, 2H, 2 × CHPyridin‑4), 8.03 (d, 3J = 7.8 Hz, 2H, 2 × CHPyridin-3), 8.29 (d, 3J = 8.0 Hz, 4H, 4 × o‑CHAr), 8.49 (d, 3J = 7.9 Hz, 4H, 4 × m‑CHAr), 8.81 (d, 3J = 4.7 Hz, 4H, 4 × CHPyr), 8.86 (d, 3J = 4.8 Hz, 2H, 2 × CHPyridin-6), 9.78 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.25 ppm), water (1.57 ppm) and CH2Cl2 (5.30 ppm).
DOI: 10.14272/fdpaofabtkskob-lvylmhptsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C52H36N6O4/c1-3-61-51(59)37-11-7-35(8-12-37)49-45-21-17-41(55-45)39(15-5-33-25-29-53-30-26-33)43-19-23-47(57-43)50(36-9-13-38(14-10-36)52(60)62-4-2)48-24-20-44(58-48)40(42-18-22-46(49)56-42)16-6-34-27-31-54-32-28-34/h7-14,17-32,55,58H,3-4H2,1-2H3/b41-39-,42-40-,43-39-,44-40-,49-45-,49-46-,50-47-,50-48-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 809 (74) [M+H]+, 808 (36) [M]+, 663 (100) [M+H–2×CO2Et]+. HRMS (C52H37O4N6): calcd 809.2876, found 809.2877.