cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/w5rv348mfw.1
title: The role of tectonics & climate changes in sedimentation patterns of the SW sub-basin of the South China Sea since the Early – Middle Miocene

description: Supplementary DR Table 1: Information on analysed samples from IODP Site U1433. Supplementary DR Table 2: Analytical results of trace element analyses of the samples from IODP Site U1433. Supplementary DR Table 3: Sr and Nd isotopic compositions of the samples from IODP Site U1433. Supplementary DR Table 4: Detrital zircon U–Pb geochronology of the samples from IODP Site U1433. Supplementary DR Table 5: Compiled Sr and Nd isotopic compositions of potential source areas. Supplementary DR Table 6: Compiled detrital zircon U–Pb geochronology of potential source areas.
DOI: 10.17632/vyhvfwsmfv.1
title: Management of Hidradenitis Suppurativa with Resorcinol: A Review

description: Hidradenitis suppurativa (HS) is a chronic inflammatory condition characterized by painful nodules, abscesses, tunnels, and scarring. Although lesions are sterile, antibiotics remain a first-line therapy due to their anti-inflammatory properties. Antibiotic resistance is therefore a concern, calling for alternative treatment options. Resorcinol, an isomer of benzenediol, is an antiseptic and disinfectant with keratolytic properties with evidence of improved clinical response and quality of life, and reduced severity and pain in HS. This review analyzes the literature and summarizes the efficacy of resorcinol in the treatment of HS.
DOI: 10.17632/vyhvfwsmfv.2
title: Management of Hidradenitis Suppurativa with Resorcinol: A Review

description: Hidradenitis suppurativa (HS) is a chronic inflammatory condition characterized by painful nodules, abscesses, tunnels, and scarring. Although lesions are sterile, antibiotics remain a first-line therapy due to their anti-inflammatory properties. Antibiotic resistance is therefore a concern, calling for alternative treatment options. Resorcinol, an isomer of benzenediol, is an antiseptic and disinfectant with keratolytic properties with evidence of improved clinical response and quality of life, and reduced severity and pain in HS. This review analyzes the literature and summarizes the efficacy of resorcinol in the treatment of HS.
DOI: 10.17632/zd4yrcczkj.1
title: Code for: Electrochemical Characterization Tools for Lithium-ion Batteries

description: The MATLAB codes developed to extract lithium-ion battery performance and health metrics from diagnostic tests. The MATLAB codes replicate the results shown in the journal paper: "Electrochemical Characterization Tools for Lithium-ion Batteries" by S.Y. Sara Ha, Gabriele Pozzato, and Simona Onori [1]. This paper is under review by the Journal of Solid State Electrochemistry. The diagnostic tests considered are the capacity test, high pulse power characterization (HPPC) test, and electrochemical impedance spectroscopy (EIS). The diagnostic tests used in our codes come from a publicly available battery aging dataset [2] that was generated from INR21700-M50T cylindrical cells with NMC811 cathode and graphite-silicon anode. The cells were subjected to a constant current (CC)-constant voltage (CV) charging protocol and urban dynamometer driving schedule (UDDS) discharge driving profile to replicate electric vehicle driving scenarios. To view the original dataset: https://osf.io/qsabn/?view_only=2a03b6c78ef14922a3e244f3d549de78 References: [1] S.Y. Sara Ha, G. Pozzato, and S. Onori, “Electrochemical Characterization Tools for Lithium-ion Batteries,” Journal of Solid State Electrochemistry, Under Review. [2] G. Pozzato, A. Allam, and S. Onori, “Lithium-ion battery aging dataset based on electric vehicle real-driving profiles,” Data in Brief, vol. 41, p. 107995, Apr. 2022, doi: 10.1016/j.dib.2022.107995.
DOI: 10.17632/zd4yrcczkj.2
title: Code for: Electrochemical Characterization Tools for Lithium-ion Batteries

description: The MATLAB codes developed to extract lithium-ion battery performance and health metrics from diagnostic tests. The MATLAB codes replicate the results shown in the journal paper: "Electrochemical Characterization Tools for Lithium-ion Batteries" by Sara Ha, Gabriele Pozzato, and Simona Onori [1]. The diagnostic tests considered are the capacity test, high pulse power characterization (HPPC) test, and electrochemical impedance spectroscopy (EIS). The diagnostic tests used in our codes come from a publicly available battery aging dataset [2] that was generated from INR21700-M50T cylindrical cells with NMC811 cathode and graphite-silicon anode. The cells were subjected to a constant current (CC)-constant voltage (CV) charging protocol and urban dynamometer driving schedule (UDDS) discharge driving profile to replicate electric vehicle driving scenarios. To view the original dataset: https://osf.io/qsabn/?view_only=2a03b6c78ef14922a3e244f3d549de78 References: [1] S.Y. Sara Ha, G. Pozzato, and S. Onori, “Electrochemical Characterization Tools for Lithium-ion Batteries,” Journal of Solid State Electrochemistry, 2023. Accepted. [2] G. Pozzato, A. Allam, and S. Onori, “Lithium-ion battery aging dataset based on electric vehicle real-driving profiles,” Data in Brief, vol. 41, p. 107995, Apr. 2022, doi: 10.1016/j.dib.2022.107995.
DOI: 10.6084/m9.figshare.24550915
title: Supplementary FIle 1. Candidate Primers.xlsx

description: The selection of primer candidates
DOI: 10.6084/m9.figshare.24550915.v1
title: Supplementary FIle 1. Candidate Primers.xlsx

description: The selection of primer candidates
DOI: 10.5281/zenodo.10117596
title: Supplementary File_Nirmatrelvir_Research Integrity Assessment (Version 2)

description: Supplementary material (Research Integrity Assessment Tool (Version 2)) for the 1st update of the Cochrane Review "Nirmatrelvir combined with ritonavir for preventing and treating COVID-19".
DOI: 10.5281/zenodo.10102194
title: Supplementary File_Nirmatrelvir_Risk of Bias Excel Tool (Version 2)

description: Supplementary material (Risk of Bias Excel Tool (Version 2)) for the 1st update of the Cochrane Review "Nirmatrelvir combined with ritonavir for preventing and treating COVID-19".
DOI: 10.5281/zenodo.10113184
title: Integrated assessment of greenhouse gases emissions from existing and future hydropower plants in the Hindu-Kush Himalaya region

description: The raw datasets and source codes used for Nature Communications paper. 01-07: Database of GHG emisisons from existing and future hydropower plants in the Hindu-Kush Himalaya region. 08 : Source codes for simulating reservoir flooded area and GHG fluxes.
DOI: 10.5281/zenodo.10113185
title: Integrated assessment of greenhouse gases emissions from existing and future hydropower plants in the Hindu-Kush Himalaya region

description: The raw datasets and source codes used for Nature Communications paper. 01-07: Database of GHG emisisons from existing and future hydropower plants in the Hindu-Kush Himalaya region. 08 : Source codes for simulating reservoir flooded area and GHG fluxes.
DOI: 10.5281/zenodo.10117595
title: Integrated assessment of greenhouse gases emissions from existing and future hydropower plants in the Hindu-Kush Himalaya region

description: The raw datasets and source codes used for Nature Communications paper. 01-07: Database of GHG emisisons from existing and future hydropower plants in the Hindu-Kush Himalaya region. 08 : Source codes for simulating reservoir flooded area and GHG fluxes.
DOI: 10.5281/zenodo.10103513
title: Pre-processed PanNuke for HoVer-UNet training
DOI: 10.5281/zenodo.10103514
title: Pre-processed PanNuke for HoVer-UNet training
DOI: 10.6084/m9.figshare.24550900
title: Karuthedath2023_Figure_2b_EQEs

description: External quantum efficiency (EQE) spectra of the following devices: <b>b</b><b>inaries:</b> <b>B0</b>, PBDB-T-2F:COi8DFIC (1:1); <b>B1</b>, PBDB-T-2F:IT-4F (1:1); <b>B2</b>, PBDB-T-2F:IEICO (1:1); <b>B3</b>, PBDB-T-2F:IEICO-4F (1:1) and <b>ternaries </b><b>T1</b>, PBDB-T-2F:IT-4F:COi8DFIC (1:0.9:0.1); <b>T2</b>, PBDB-T-2F:IEICO:COi8DFIC (1:0.9:0.1); and <b>T3</b>, PBDB-T-2F:IEICO-4F:COi8DFIC (1:0.9:0.1)
DOI: 10.6084/m9.figshare.24550900.v1
title: Karuthedath2023_Figure_2b_EQEs

description: External quantum efficiency (EQE) spectra of the following devices: <b>b</b><b>inaries:</b> <b>B0</b>, PBDB-T-2F:COi8DFIC (1:1); <b>B1</b>, PBDB-T-2F:IT-4F (1:1); <b>B2</b>, PBDB-T-2F:IEICO (1:1); <b>B3</b>, PBDB-T-2F:IEICO-4F (1:1) and <b>ternaries </b><b>T1</b>, PBDB-T-2F:IT-4F:COi8DFIC (1:0.9:0.1); <b>T2</b>, PBDB-T-2F:IEICO:COi8DFIC (1:0.9:0.1); and <b>T3</b>, PBDB-T-2F:IEICO-4F:COi8DFIC (1:0.9:0.1)
DOI: 10.5281/zenodo.10113090
title: Lens genus SDM and conservation priorities - Data source file
DOI: 10.5281/zenodo.10113091
title: Lens genus SDM and conservation priorities - Data source file
DOI: 10.3886/e194661
title: ECIN Replication Package for "The volatility of survey measures of culture and its consequences"

description: Measures of cultural attitudes derived from the World Values Survey are often used in economics to investigate the relation between individual culture and aggregate output. We show (i) that these measures are constructed from underlying variables that exhibit within-country volatility and time trends; and (ii) that such lack of persistence implies fragile correlations between cultural measures and output. These points are illustrated by revisiting the analyses of Tabellini (2010) and Gorodnichenko and Roland (2011).
DOI: 10.3886/e194661v1
title: ECIN Replication Package for "The volatility of survey measures of culture and its consequences"

description: Measures of cultural attitudes derived from the World Values Survey are often used in economics to investigate the relation between individual culture and aggregate output. We show (i) that these measures are constructed from underlying variables that exhibit within-country volatility and time trends; and (ii) that such lack of persistence implies fragile correlations between cultural measures and output. These points are illustrated by revisiting the analyses of Tabellini (2010) and Gorodnichenko and Roland (2011).
DOI: 10.3886/e194661v2
title: ECIN Replication Package for "The volatility of survey measures of culture and its consequences"

description: Measures of cultural attitudes derived from the World Values Survey are often used in economics to investigate the relation between individual culture and aggregate output. We show (i) that these measures are constructed from underlying variables that exhibit within-country volatility and time trends; and (ii) that such lack of persistence implies fragile correlations between cultural measures and output. These points are illustrated by revisiting the analyses of Tabellini (2010) and Gorodnichenko and Roland (2011).
DOI: 10.5281/zenodo.7515106
title: Tuning magnetoelectricity in a mixed-anisotropy antiferromagnet

description: Dataset including magnetic susceptibility, neutron diffraction, pyrocurrent and Monte Carlo simulations on the mixed-anisotropy antiferromagnet, LiNi1-xFexPO4.
DOI: 10.5281/zenodo.7515107
title: Tuning magnetoelectricity in a mixed-anisotropy antiferromagnet

description: Dataset including magnetic susceptibility, neutron diffraction, pyrocurrent and Monte Carlo simulations on the mixed-anisotropy antiferromagnet, LiNi1-xFexPO4.
DOI: 10.14272/xxcdcffpmmcpee-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 156.0 (2C), 147.9 (C), 140.5 (2C), 131.7 (2C), 126.5 (4C), 122.0 (2C), 114.8 (4C), 112.3 (C), 55.5 (2C).
DOI: 10.14272/xxcdcffpmmcpee-uhfffaoysa-n/chmo0001071
title: heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
DOI: 10.14272/xxcdcffpmmcpee-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.25–7.22 (m, 2H), 7.06–7.02 (m, 4H), 6.85–6.79 (m, 6H), 3.80 (s, 6H). Water from CDCl3 at 1.54 ppm, silicon grease at 0.08 ppm.
DOI: 10.14272/xxcdcffpmmcpee-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for mass spectrometry (MS) FAB-MS (m/z, 3-NBA): 385/383 (97/100) [M].HRMS–FAB (m/z): [M]+ calcd for C20H18O2N179Br1, 383.0515, found 383.0515.
DOI: 10.14272/xxcdcffpmmcpee-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline)
title: InChI=1S/C20H18BrNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3040, 2997, 2949, 2929, 2904, 2832, 1877, 1874, 1605, 1582, 1502, 1482, 1462, 1439, 1316, 1281, 1262, 1235, 1177, 1167, 1103, 1072, 1033, 1003, 953, 912, 820, 781, 730, 714, 694, 639, 602, 574, 534, 509 cm–1.
DOI: 10.14272/xxcdcffpmmcpee-uhfffaoysa-n.1
title: (4-bromophenyl)-bis(4-methoxyphenyl)amine
title: InChI=1S/C20H18BrNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C20H18BrNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)Br, and by the IUPAC name[cheminf_000107]: N-(4-bromophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28329 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 101.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001071 | heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/ujwzembrprmiea-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C76H74N2S2/c1-73(2,3)53-25-33-65-61(43-53)62-44-54(74(4,5)6)26-34-66(62)77(65)57-29-21-51(22-30-57)69-37-39-71(79-69)59-41-47-13-17-49(59)19-15-48-14-18-50(20-16-47)60(42-48)72-40-38-70(80-72)52-23-31-58(32-24-52)78-67-35-27-55(75(7,8)9)45-63(67)64-46-56(76(10,11)12)28-36-68(64)78/h13-14,17-18,21-46H,15-16,19-20H2,1-12H3

description: dataset for mass spectrometry (MS) ESI (m/z): 1080/1079 (8/10) [M]+, 684/683/682/681 (13/30/45/100), 644/643 (8/17), 565/564 (9/25), 540/539 (25/32), 513 (16), 484 (8), 438/437 (24/87), 316 (36), 289/288 (16/90), 283/282 (10/47), 280 (10), 123 (8); HRMS–ESI (m/z): [M]+ calcd for C76H74N2S2, 1078.5293; found, 1078.5275.
DOI: 10.14272/ujwzembrprmiea-uhfffaoysa-n/chmo0001071
title: heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) ()
title: InChI=1S/C76H74N2S2/c1-73(2,3)53-25-33-65-61(43-53)62-44-54(74(4,5)6)26-34-66(62)77(65)57-29-21-51(22-30-57)69-37-39-71(79-69)59-41-47-13-17-49(59)19-15-48-14-18-50(20-16-47)60(42-48)72-40-38-70(80-72)52-23-31-58(32-24-52)78-67-35-27-55(75(7,8)9)45-63(67)64-46-56(76(10,11)12)28-36-68(64)78/h13-14,17-18,21-46H,15-16,19-20H2,1-12H3

description: dataset for heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
DOI: 10.14272/ujwzembrprmiea-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C76H74N2S2/c1-73(2,3)53-25-33-65-61(43-53)62-44-54(74(4,5)6)26-34-66(62)77(65)57-29-21-51(22-30-57)69-37-39-71(79-69)59-41-47-13-17-49(59)19-15-48-14-18-50(20-16-47)60(42-48)72-40-38-70(80-72)52-23-31-58(32-24-52)78-67-35-27-55(75(7,8)9)45-63(67)64-46-56(76(10,11)12)28-36-68(64)78/h13-14,17-18,21-46H,15-16,19-20H2,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.18 (d, J = 1.5 Hz, 4H), 7.93 (m, 4H), 7.64 (m, 4H), 7.53–7.43 (m, 10H), 7.18 (d, J = 3.8 Hz, 2H), 6.88 (dd, J = 1.8 Hz, J = 7.8 Hz, 2H), 6.77 (d, J = 1.5 Hz, 2H), 6.70 (d, J = 8.1 Hz, 2H), 3.92–3.85 (m, 2H), 3.11–3.04 (m, 2H), 3.02–2.98 (m, 4H), 1.50 (s, 36H).
DOI: 10.14272/ujwzembrprmiea-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C76H74N2S2/c1-73(2,3)53-25-33-65-61(43-53)62-44-54(74(4,5)6)26-34-66(62)77(65)57-29-21-51(22-30-57)69-37-39-71(79-69)59-41-47-13-17-49(59)19-15-48-14-18-50(20-16-47)60(42-48)72-40-38-70(80-72)52-23-31-58(32-24-52)78-67-35-27-55(75(7,8)9)45-63(67)64-46-56(76(10,11)12)28-36-68(64)78/h13-14,17-18,21-46H,15-16,19-20H2,1-12H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2958, 2902, 2863, 1596, 1541, 1511, 1486, 1472, 1453, 1363, 1323, 1293, 1259, 1231, 1201, 1112, 1106, 1030, 955, 878, 839, 805, 739, 730, 697, 652, 611, 596 cm–1.
DOI: 10.14272/ujwzembrprmiea-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C76H74N2S2/c1-73(2,3)53-25-33-65-61(43-53)62-44-54(74(4,5)6)26-34-66(62)77(65)57-29-21-51(22-30-57)69-37-39-71(79-69)59-41-47-13-17-49(59)19-15-48-14-18-50(20-16-47)60(42-48)72-40-38-70(80-72)52-23-31-58(32-24-52)78-67-35-27-55(75(7,8)9)45-63(67)64-46-56(76(10,11)12)28-36-68(64)78/h13-14,17-18,21-46H,15-16,19-20H2,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 144.0 (2C), 143.2 (2C), 143.0 (4C), 140.2 (2C), 139.1 (4C), 137.3 (2C), 137.2 (2C), 135.1 (2C), 134.8 (2C), 133.3 (2C), 133.0 (2C), 129.8 (2C), 127.3 (2C), 127.1 (4C), 126.8 (4C), 124.0 (2C), 123.7 (4C), 123.4 (4C), 116.3 (4C), 109.2 (4C), 34.8 (4C), 34.4 (2C), 34.2 (2C), 32.0 (12C).
DOI: 10.14272/ujwzembrprmiea-uhfffaoysa-n.1
title: 4,16-di(9-(4-(2-thienyl)phenyl)-3,6-ditert-butylcarbazole)[2.2]paracyclophane
title: InChI=1S/C76H74N2S2/c1-73(2,3)53-25-33-65-61(43-53)62-44-54(74(4,5)6)26-34-66(62)77(65)57-29-21-51(22-30-57)69-37-39-71(79-69)59-41-47-13-17-49(59)19-15-48-14-18-50(20-16-47)60(42-48)72-40-38-70(80-72)52-23-31-58(32-24-52)78-67-35-27-55(75(7,8)9)45-63(67)64-46-56(76(10,11)12)28-36-68(64)78/h13-14,17-18,21-46H,15-16,19-20H2,1-12H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C76H74N2S2/c1-73(2,3)53-25-33-65-61(43-53)62-44-54(74(4,5)6)26-34-66(62)77(65)57-29-21-51(22-30-57)69-37-39-71(79-69)59-41-47-13-17-49(59)19-15-48-14-18-50(20-16-47)60(42-48)72-40-38-70(80-72)52-23-31-58(32-24-52)78-67-35-27-55(75(7,8)9)45-63(67)64-46-56(76(10,11)12)28-36-68(64)78/h13-14,17-18,21-46H,15-16,19-20H2,1-12H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1cc(ccc1n2c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-28399 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 400.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001071 | heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/ztmwuefpxmddbx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C64H50N2O4S2/c1-67-47-21-25-57-53(35-47)54-36-48(68-2)22-26-58(54)65(57)45-17-13-43(14-18-45)61-29-31-63(71-61)51-33-39-5-9-41(51)11-7-40-6-10-42(12-8-39)52(34-40)64-32-30-62(72-64)44-15-19-46(20-16-44)66-59-27-23-49(69-3)37-55(59)56-38-50(70-4)24-28-60(56)66/h5-6,9-10,13-38H,7-8,11-12H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2919, 2897, 2891, 2826, 1605, 1582, 1540, 1510, 1487, 1463, 1431, 1402, 1367, 1327, 1305, 1285, 1264, 1203, 1174, 1154, 1106, 1064, 1033, 946, 908, 897, 836, 824, 798, 790, 751, 725, 659, 636, 605, 584, 567, 535 cm–1.