cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.30692424
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.
DOI: 10.14272/zaizvmlhjzqame-oxqoheqnsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/zaizvmlhjzqame-oxjnmpfzsa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20+/m0/s1

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)
DOI: 10.14272/zaizvmlhjzqame-oxqoheqnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zaizvmlhjzqame-oxjnmpfzsa-n/chmo0001151
title: 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20+/m0/s1

description: dataset for 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
DOI: 10.14272/zaizvmlhjzqame-oxjnmpfzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/zaizvmlhjzqame-oxjnmpfzsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20+/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/zaizvmlhjzqame-oxqoheqnsa-n.1
title: (3aR,11bS)-9,11-Dimethoxy-11b-methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phen-anthren-1-one
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,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/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)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-57623

 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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0001151 | 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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/zaizvmlhjzqame-oxjnmpfzsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/zaizvmlhjzqame-oxqoheqnsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20-/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/zaizvmlhjzqame-oxjnmpfzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zaizvmlhjzqame-oxqoheqnsa-n/chmo0001151
title: 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20-/m1/s1

description: dataset for 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
DOI: 10.14272/zaizvmlhjzqame-oxqoheqnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/zaizvmlhjzqame-oxqoheqnsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20-/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/zaizvmlhjzqame-oxjnmpfzsa-n.1
title: (3aS,11bS)-9,11-Dimethoxy-11b-methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phen-anthren-1-one
title: InChI=1S/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20+/m0/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/C20H20O3/c1-20-16(8-9-18(20)21)14-7-5-4-6-13(14)15-10-12(22-2)11-17(23-3)19(15)20/h4-7,10-11,16H,8-9H2,1-3H3/t16-,20+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)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-57630

 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:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001151 | 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
 
 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/hfhxgggjbdbgig-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)14-10-11(19(20,21)22)6-7-16(14)18/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/hfhxgggjbdbgig-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)14-10-11(19(20,21)22)6-7-16(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/hfhxgggjbdbgig-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)14-10-11(19(20,21)22)6-7-16(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/hfhxgggjbdbgig-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)14-10-11(19(20,21)22)6-7-16(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/hfhxgggjbdbgig-qapcuyqasa-n.1
title: (3aR,11bS)-11b-methyl-9-(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)14-10-11(19(20,21)22)6-7-16(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/C19H15F3O/c1-18-15(8-9-17(18)23)13-5-3-2-4-12(13)14-10-11(19(20,21)22)6-7-16(14)18/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)c1ccc(cc1-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-57637

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 119.0 (°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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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/hfhxgggjbdbgig-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)14-10-11(19(20,21)22)6-7-16(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/jxzoihkmisclej-qppbqgqzsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H20O/c1-24-21(13-14-23(24)25)19-10-6-5-9-18(19)20-15-17(11-12-22(20)24)16-7-3-2-4-8-16/h2-12,15,21H,13-14H2,1H3/t21-,24+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jxzoihkmisclej-qppbqgqzsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C24H20O/c1-24-21(13-14-23(24)25)19-10-6-5-9-18(19)20-15-17(11-12-22(20)24)16-7-3-2-4-8-16/h2-12,15,21H,13-14H2,1H3/t21-,24+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/jxzoihkmisclej-qppbqgqzsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H20O/c1-24-21(13-14-23(24)25)19-10-6-5-9-18(19)20-15-17(11-12-22(20)24)16-7-3-2-4-8-16/h2-12,15,21H,13-14H2,1H3/t21-,24+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/jxzoihkmisclej-qppbqgqzsa-n.1
title: (3aR,11bS)-11b-methyl-9-phenyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one
title: InChI=1S/C24H20O/c1-24-21(13-14-23(24)25)19-10-6-5-9-18(19)20-15-17(11-12-22(20)24)16-7-3-2-4-8-16/h2-12,15,21H,13-14H2,1H3/t21-,24+/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/C24H20O/c1-24-21(13-14-23(24)25)19-10-6-5-9-18(19)20-15-17(11-12-22(20)24)16-7-3-2-4-8-16/h2-12,15,21H,13-14H2,1H3/t21-,24+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: O=C1CC[C@H]2[C@@]1(C)c1ccc(cc1-c1c2cccc1)c1ccccc1, 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-57644

 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: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)
 
 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/jxzoihkmisclej-qppbqgqzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H20O/c1-24-21(13-14-23(24)25)19-10-6-5-9-18(19)20-15-17(11-12-22(20)24)16-7-3-2-4-8-16/h2-12,15,21H,13-14H2,1H3/t21-,24+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/jxzoihkmisclej-qppbqgqzsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C24H20O/c1-24-21(13-14-23(24)25)19-10-6-5-9-18(19)20-15-17(11-12-22(20)24)16-7-3-2-4-8-16/h2-12,15,21H,13-14H2,1H3/t21-,24+/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/gkcpstqvxkrbod-apwzrjjasa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C19H18O/c1-12-7-8-17-15(11-12)13-5-3-4-6-14(13)16-9-10-18(20)19(16,17)2/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/gkcpstqvxkrbod-apwzrjjasa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H18O/c1-12-7-8-17-15(11-12)13-5-3-4-6-14(13)16-9-10-18(20)19(16,17)2/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gkcpstqvxkrbod-apwzrjjasa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H18O/c1-12-7-8-17-15(11-12)13-5-3-4-6-14(13)16-9-10-18(20)19(16,17)2/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gkcpstqvxkrbod-apwzrjjasa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C19H18O/c1-12-7-8-17-15(11-12)13-5-3-4-6-14(13)16-9-10-18(20)19(16,17)2/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/gkcpstqvxkrbod-apwzrjjasa-n.1
title: (3aR,11bS)-9,11b-dimethyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one
title: InChI=1S/C19H18O/c1-12-7-8-17-15(11-12)13-5-3-4-6-14(13)16-9-10-18(20)19(16,17)2/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/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/C19H18O/c1-12-7-8-17-15(11-12)13-5-3-4-6-14(13)16-9-10-18(20)19(16,17)2/h3-8,11,16H,9-10H2,1-2H3/t16-,19+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc2c(-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-57650

 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: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/zajmmqbhnvmrmd-qapcuyqasa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C18H15FO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-10-11(19)6-7-16(14)18/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/zajmmqbhnvmrmd-qapcuyqasa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H15FO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-10-11(19)6-7-16(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/zajmmqbhnvmrmd-qapcuyqasa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H15FO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-10-11(19)6-7-16(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/zajmmqbhnvmrmd-qapcuyqasa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C18H15FO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-10-11(19)6-7-16(14)18/h2-7,10,15H,8-9H2,1H3/t15-,18+/m1/s1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/ycciqegiwkuktg-rdtxwamcsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H15FO/c1-18-14(9-10-16(18)20)12-6-3-2-5-11(12)13-7-4-8-15(19)17(13)18/h2-8,14H,9-10H2,1H3/t14-,18-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zajmmqbhnvmrmd-qapcuyqasa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C18H15FO/c1-18-15(8-9-17(18)20)13-5-3-2-4-12(13)14-10-11(19)6-7-16(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/ycciqegiwkuktg-rdtxwamcsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C18H15FO/c1-18-14(9-10-16(18)20)12-6-3-2-5-11(12)13-7-4-8-15(19)17(13)18/h2-8,14H,9-10H2,1H3/t14-,18-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)