cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/zlwqhxnnhpfjso-rdtxwamcsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C18H14Cl2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/zlwqhxnnhpfjso-rdtxwamcsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C18H14Cl2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/zlwqhxnnhpfjso-rdtxwamcsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C18H14Cl2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/sjufheyhriroce-qapcuyqasa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H15F3O/c1-18-15(8-9-17(18)23)13-5-3-2-4-12(13)14-7-6-11(10-16(14)18)19(20,21)22/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/sjufheyhriroce-qapcuyqasa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C19H15F3O/c1-18-15(8-9-17(18)23)13-5-3-2-4-12(13)14-7-6-11(10-16(14)18)19(20,21)22/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/sjufheyhriroce-qapcuyqasa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H15F3O/c1-18-15(8-9-17(18)23)13-5-3-2-4-12(13)14-7-6-11(10-16(14)18)19(20,21)22/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sjufheyhriroce-qapcuyqasa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H15F3O/c1-18-15(8-9-17(18)23)13-5-3-2-4-12(13)14-7-6-11(10-16(14)18)19(20,21)22/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sjufheyhriroce-qapcuyqasa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C19H15F3O/c1-18-15(8-9-17(18)23)13-5-3-2-4-12(13)14-7-6-11(10-16(14)18)19(20,21)22/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/sjufheyhriroce-qapcuyqasa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C19H15F3O/c1-18-15(8-9-17(18)23)13-5-3-2-4-12(13)14-7-6-11(10-16(14)18)19(20,21)22/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/sjufheyhriroce-qapcuyqasa-n.1
title: (3aR,11bS)-11b-methyl-10-(trifluoromethyl)-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one
title: InChI=1S/C19H15F3O/c1-18-15(8-9-17(18)23)13-5-3-2-4-12(13)14-7-6-11(10-16(14)18)19(20,21)22/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

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/C19H15F3O/c1-18-15(8-9-17(18)23)13-5-3-2-4-12(13)14-7-6-11(10-16(14)18)19(20,21)22/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: O=C1CC[C@H]2[C@@]1(C)c1cc(ccc1-c1c2cccc1)C(F)(F)F, 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-57579

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 109.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/cdmrgggiwiqins-gcjkjversa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C22H24O/c1-21(2,3)14-9-10-17-15-7-5-6-8-16(15)18-11-12-20(23)22(18,4)19(17)13-14/h5-10,13,18H,11-12H2,1-4H3/t18-,22+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/cdmrgggiwiqins-gcjkjversa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C22H24O/c1-21(2,3)14-9-10-17-15-7-5-6-8-16(15)18-11-12-20(23)22(18,4)19(17)13-14/h5-10,13,18H,11-12H2,1-4H3/t18-,22+/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/cdmrgggiwiqins-gcjkjversa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H24O/c1-21(2,3)14-9-10-17-15-7-5-6-8-16(15)18-11-12-20(23)22(18,4)19(17)13-14/h5-10,13,18H,11-12H2,1-4H3/t18-,22+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/cdmrgggiwiqins-gcjkjversa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H24O/c1-21(2,3)14-9-10-17-15-7-5-6-8-16(15)18-11-12-20(23)22(18,4)19(17)13-14/h5-10,13,18H,11-12H2,1-4H3/t18-,22+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cdmrgggiwiqins-gcjkjversa-n.1
title: (3aR,11bS)-10-(Tert-butyl)-11b-methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one
title: InChI=1S/C22H24O/c1-21(2,3)14-9-10-17-15-7-5-6-8-16(15)18-11-12-20(23)22(18,4)19(17)13-14/h5-10,13,18H,11-12H2,1-4H3/t18-,22+/m1/s1

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/C22H24O/c1-21(2,3)14-9-10-17-15-7-5-6-8-16(15)18-11-12-20(23)22(18,4)19(17)13-14/h5-10,13,18H,11-12H2,1-4H3/t18-,22+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: O=C1CC[C@H]2[C@@]1(C)c1cc(ccc1-c1c2cccc1)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-57586

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 194.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 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/cdmrgggiwiqins-gcjkjversa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C22H24O/c1-21(2,3)14-9-10-17-15-7-5-6-8-16(15)18-11-12-20(23)22(18,4)19(17)13-14/h5-10,13,18H,11-12H2,1-4H3/t18-,22+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/pnsstaqvghxkkk-qapcuyqasa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H15ClO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-7-6-11(19)10-16(14)18/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/pnsstaqvghxkkk-qapcuyqasa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C18H15ClO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-7-6-11(19)10-16(14)18/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/pnsstaqvghxkkk-qapcuyqasa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C18H15ClO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-7-6-11(19)10-16(14)18/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/pnsstaqvghxkkk-qapcuyqasa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C18H15ClO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-7-6-11(19)10-16(14)18/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/pnsstaqvghxkkk-qapcuyqasa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H15ClO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-7-6-11(19)10-16(14)18/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/pnsstaqvghxkkk-qapcuyqasa-n.1
title: (3aR,11bS)-10-chloro-11b-methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one
title: InChI=1S/C18H15ClO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-7-6-11(19)10-16(14)18/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

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/C18H15ClO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-7-6-11(19)10-16(14)18/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc2-c3ccccc3[C@@H]3[C@](c2c1)(C)C(=O)CC3, 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-57593

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 62.0 (°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:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 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/fjjwsykrfkqabc-yljyhzdgsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H20O/c1-12-10-13(2)19-16(11-12)14-6-4-5-7-15(14)17-8-9-18(21)20(17,19)3/h4-7,10-11,17H,8-9H2,1-3H3/t17-,20-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fjjwsykrfkqabc-yljyhzdgsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H20O/c1-12-10-13(2)19-16(11-12)14-6-4-5-7-15(14)17-8-9-18(21)20(17,19)3/h4-7,10-11,17H,8-9H2,1-3H3/t17-,20-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fjjwsykrfkqabc-yljyhzdgsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C20H20O/c1-12-10-13(2)19-16(11-12)14-6-4-5-7-15(14)17-8-9-18(21)20(17,19)3/h4-7,10-11,17H,8-9H2,1-3H3/t17-,20-/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/fjjwsykrfkqabc-yljyhzdgsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C20H20O/c1-12-10-13(2)19-16(11-12)14-6-4-5-7-15(14)17-8-9-18(21)20(17,19)3/h4-7,10-11,17H,8-9H2,1-3H3/t17-,20-/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/fjjwsykrfkqabc-yljyhzdgsa-n.1
title: (3aR,11bS)-9,11,11b-trimethyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one
title: InChI=1S/C20H20O/c1-12-10-13(2)19-16(11-12)14-6-4-5-7-15(14)17-8-9-18(21)20(17,19)3/h4-7,10-11,17H,8-9H2,1-3H3/t17-,20-/m1/s1

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/C20H20O/c1-12-10-13(2)19-16(11-12)14-6-4-5-7-15(14)17-8-9-18(21)20(17,19)3/h4-7,10-11,17H,8-9H2,1-3H3/t17-,20-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(C)c2c(-c3ccccc3[C@@H]3[C@]2(C)C(=O)CC3)c1, 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-57600

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 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/fjjwsykrfkqabc-yljyhzdgsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C20H20O/c1-12-10-13(2)19-16(11-12)14-6-4-5-7-15(14)17-8-9-18(21)20(17,19)3/h4-7,10-11,17H,8-9H2,1-3H3/t17-,20-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/clpgyisxhisvsm-rdtxwamcsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H14F2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/clpgyisxhisvsm-rdtxwamcsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C18H14F2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/clpgyisxhisvsm-rdtxwamcsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C18H14F2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/clpgyisxhisvsm-rdtxwamcsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C18H14F2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/clpgyisxhisvsm-rdtxwamcsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C18H14F2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/clpgyisxhisvsm-rdtxwamcsa-n.1
title: (3aR,11bS)-9,11-difluoro-11b-methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phen-anthren-1-one
title: InChI=1S/C18H14F2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1

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/C18H14F2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Fc1cc(F)c2c(-c3ccccc3[C@@H]3[C@]2(C)C(=O)CC3)c1, 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-57608

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 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/clpgyisxhisvsm-rdtxwamcsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H14F2O/c1-18-14(6-7-16(18)21)12-5-3-2-4-11(12)13-8-10(19)9-15(20)17(13)18/h2-5,8-9,14H,6-7H2,1H3/t14-,18-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.6084/m9.figshare.30692424.v1
title: A constrained optimization for a multi-factor lead-time supply chain model under a type-2 fuzzy environment

description: This study addresses key challenges in modern two-echelon supply chains, including quality management, lead time, and environmental factors. A nonlinear multi-factor lead-time reduction function is developed to better reflect real-world conditions, which is unexplored in existing literature. In addition, the impact of inspection errors on inventory decisions remains unaddressed in fuzzy environments with multiple constraints, leading to inefficiencies in handling defective products. To bridge this gap, this study incorporates two types of errors in quality inspection and models all associated supply chain costs using type-2 trapezoidal fuzzy numbers, providing a comprehensive framework for managing uncertainty. The model also considers renewable energy sources and external carbon emission factors, addressing sustainability concerns in supply chain operations. The fmincon optimization technique evaluates the model under multi-factor and traditional lead-time reduction strategies to achieve best optimal solutions. Numerical results show improved cost efficiency under the best-of-two strategy for supply chain decision-makers.