cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2cpmsh
title: CCDC 2195537: Experimental Crystal Structure Determination

description: Related Article: Alexander C. Brannan, Nguyen Le Phuoc, Mikko Linnolahti, Alexander S. Romanov|2023|Frontiers in Chemistry|10|1008658|doi:10.3389/fchem.2022.1008658
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.16790192
title: Detecting Code Smells with Large Language Models

description: This replication package contains instructions on how to use our scripts, and all the necessary data to further replicate or expand the work Detecting Code Smells with Large Language Models.

Read the README file to replicate or expand our work!
DOI: 10.14272/kpldvzkpkrhbbk-uhfffaoysa-n.1
title: 2,2'-(1,3-phenylene)bis(1-(3-fluorophenyl)ethane-1,2-dione)
title: InChI=1S/C22H12F2O4/c23-17-8-2-6-15(11-17)21(27)19(25)13-4-1-5-14(10-13)20(26)22(28)16-7-3-9-18(24)12-16/h1-12H

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/C22H12F2O4/c23-17-8-2-6-15(11-17)21(27)19(25)13-4-1-5-14(10-13)20(26)22(28)16-7-3-9-18(24)12-16/h1-12H, and canonical SMILES descriptor[cheminf_000007]: Fc1cccc(c1)C(=O)C(=O)c1cccc(c1)C(=O)C(=O)c1cccc(c1)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-54636

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 117.7 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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:0000470 | mass spectrometry (MS)
 
 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/kpldvzkpkrhbbk-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C22H12F2O4/c23-17-8-2-6-15(11-17)21(27)19(25)13-4-1-5-14(10-13)20(26)22(28)16-7-3-9-18(24)12-16/h1-12H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kpldvzkpkrhbbk-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H12F2O4/c23-17-8-2-6-15(11-17)21(27)19(25)13-4-1-5-14(10-13)20(26)22(28)16-7-3-9-18(24)12-16/h1-12H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/kpldvzkpkrhbbk-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H12F2O4/c23-17-8-2-6-15(11-17)21(27)19(25)13-4-1-5-14(10-13)20(26)22(28)16-7-3-9-18(24)12-16/h1-12H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.15468/dl.batrsv
title: Occurrence Download

description: A dataset containing 45047 species occurrences available in GBIF matching the query:
{
 "and" : [
 "OccurrenceStatus is Present",
 "TaxonKey is Hedlundia"
 ]
}

 The dataset includes 45047 records from 512 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009578-260129131611470/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/kpldvzkpkrhbbk-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C22H12F2O4/c23-17-8-2-6-15(11-17)21(27)19(25)13-4-1-5-14(10-13)20(26)22(28)16-7-3-9-18(24)12-16/h1-12H

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/kpldvzkpkrhbbk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H12F2O4/c23-17-8-2-6-15(11-17)21(27)19(25)13-4-1-5-14(10-13)20(26)22(28)16-7-3-9-18(24)12-16/h1-12H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/kpldvzkpkrhbbk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H12F2O4/c23-17-8-2-6-15(11-17)21(27)19(25)13-4-1-5-14(10-13)20(26)22(28)16-7-3-9-18(24)12-16/h1-12H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/kpldvzkpkrhbbk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H12F2O4/c23-17-8-2-6-15(11-17)21(27)19(25)13-4-1-5-14(10-13)20(26)22(28)16-7-3-9-18(24)12-16/h1-12H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.15468/dl.9nedxp
title: Occurrence Download

description: A dataset containing 13638 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Karpatiosorbus"
 ]
}

 The dataset includes 13638 records from 297 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009577-260129131611470/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ghd8zg
title: Occurrence Download

description: A dataset containing 1204 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Deeringia amaranthoides",
 "HasCoordinate is true",
 "BasisOfRecord is one of (Specimen)"
 ]
}

 The dataset includes 1204 records from 55 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009580-260129131611470/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/qdckvazdinmmho-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) (1-(4-chlorophenyl)-2-phenylethane-1,2-dione)
title: InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.15468/dl.3wzrmh
title: Occurrence Download

description: A dataset containing 4 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Ocenebra ingloria",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 4 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009579-260129131611470/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/qdckvazdinmmho-uhfffaoysa-n.1
title: 1-(4-chlorophenyl)-2-phenyl-ethane-1,2-dione
title: InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H

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/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc(cc1)C(=O)C(=O)c1ccccc1, and by the IUPAC name[cheminf_000107]: 1-(4-chlorophenyl)-2-phenylethane-1,2-dione.
 
 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-54660

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 74.3 (°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:0000470 | mass spectrometry (MS)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C 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/qdckvazdinmmho-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-(4-chlorophenyl)-2-phenylethane-1,2-dione)
title: InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qdckvazdinmmho-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-(4-chlorophenyl)-2-phenylethane-1,2-dione)
title: InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qdckvazdinmmho-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-(4-chlorophenyl)-2-phenylethane-1,2-dione)
title: InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qdckvazdinmmho-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-(4-chlorophenyl)-2-phenylethane-1,2-dione)
title: InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.15468/dl.3sm6ks
title: Occurrence Download

description: A dataset listing the 2843 species recorded in GBIF matching the query:
{
 "and" : [
 "GadmGid is CHN.30.7.8_1",
 "StateProvince is 云南"
 ]
}

 The dataset's 2843 records were derived from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009567-260129131611470/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/qdckvazdinmmho-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-(4-chlorophenyl)-2-phenylethane-1,2-dione)
title: InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H

description: dataset for mass spectrometry (MS)
DOI: 10.15468/dl.zv4mns
title: Occurrence Download

description: A dataset containing 57846 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Veronica chamaedrys, Veronica chamaedrys)",
 "Year is greater than or equal to 1900",
 "Geometry POLYGON ((8.643 46.99, 14.1 46.92, 14.43 50.75, 8.534 50.83, 8.643 46.99))",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "BasisOfRecord is one of (Observation, Human Observation, Machine Observation, Material sample)"
 ]
}

 The dataset includes 57846 records from 123 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009511-260129131611470/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/pclyikbmkkhymd-uhfffaoysa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) (methyl 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoate)
title: InChI=1S/C18H14O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10H,1-2H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/pclyikbmkkhymd-uhfffaoysa-n/chmo0000630.2
title: infrared absorption spectroscopy (IR) (methyl 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoate)
title: InChI=1S/C18H14O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/pclyikbmkkhymd-uhfffaoysa-n/chmo0000595.2
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoate)
title: InChI=1S/C18H14O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/pclyikbmkkhymd-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (methyl 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoate)
title: InChI=1S/C18H14O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/pclyikbmkkhymd-uhfffaoysa-n.3
title: methyl 4-[2-(4-methoxycarbonylphenyl)-2-oxo-acetyl]benzoate
title: InChI=1S/C18H14O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10H,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/C18H14O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)C(=O)C(=O)c1ccc(cc1)C(=O)OC, and by the IUPAC name[cheminf_000107]: methyl 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoate.
 
 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-53737

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 258.3 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C 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/pclyikbmkkhymd-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoate)
title: InChI=1S/C18H14O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/pclyikbmkkhymd-uhfffaoysa-n/chmo0000470.2
title: mass spectrometry (MS) (methyl 4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoate)
title: InChI=1S/C18H14O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10H,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.5285/9b280744-4af3-471d-8baa-8bfe2b2d08b3
title: Rupture directivity analysis data of hydraulic fracturing-induced seismic events in a shale gas field near Fox Creek, Alberta, Canada

description: This data repository contains the raw waveforms of seven hydraulic fracturing-induced seismic events, together with their rupture directivity analysis. The entire data is consolidated in one .mat file per seismic event (which can be read with Matlab and Octave). A detailed description of the .mat files, and a Matlab script to import and visualise the seismic data and rupture directivity analysis of each event, is also included in this repository. The passive seismic dataset was collected in a shale gas field near Fox Creek, Alberta, Canada, during a multi-stage hydraulic fracturing stimulation that induced shallow earthquakes (less than 5 km deep) of magnitudes up to 3.2. This area has experienced in recent years multiple cases on induced seismicity associated with oil and gas operations, including hydraulic fracturing and wastewater disposal, of magnitudes above 4.0 in some cases. The full passive seismic dataset was collected between October and November 2016 and made open source through a GitHub repository (https://github.com/ToC2ME). To determine the rupture directivity of each induced seismic event, we use the Empirical Green's Functions (EGF) method to first obtain apparent source time functions (ASTF), and then measure the rupture time at each seismic station. We then invert the rupture directivity of each seismic event based on the azimuthal variation of the measured rupture times at each seismic station. Observations of rupture directivity (the direction of propagation of the earthquake rupture) can provide important information as to the nature of the interactions between injection-induced pressure increases and earthquake nucleation. Measurement of rupture directivity could therefore have important implications for induced seismicity hazard management. The rupture directivity analysis of these hydraulic fracturing-induced seismic events was led and coordinated by Dr. James Verdon and Dr. Germán Rodríguez at the School of Earth Sciences, University of Bristol.
DOI: 10.25430/researchdata.cab.unipd.it.00001756
title: Supporting information for "Dune Evanescence and Conveyance Shift in Lowland River Floods: a 2D Modelling Approach with Application to the Po River (Italy)"

description: This repository includes:
-Lower Po River.kmz: a Google Earth kmz file with gauge station locations, a shaded relief of the bathymetry, raster images of model outputs;
-Figure_data.zip: data and plots of significant figures;
-USPB_transition_Animation.mp4: a short video showing dunes-to-USPB transition at different river segments during the entire 2014 flood simulation;
-SI_USPB_Transition_Video_Source.zip: source data and MATLAB code used for generating the video.
DOI: 10.14272/niozepoiigvtto-uhfffaoysa-n.1
title: 1,2-bis(3-fluorophenyl)ethane-1,2-dione
title: InChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H

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/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H, and canonical SMILES descriptor[cheminf_000007]: Fc1cccc(c1)C(=O)C(=O)c1cccc(c1)F, and by the IUPAC name[cheminf_000107]: 1,2-bis(3-fluorophenyl)ethane-1,2-dione.
 
 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-53720

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 103.4 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/niozepoiigvtto-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,2-bis(3-fluorophenyl)ethane-1,2-dione)
title: InChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/niozepoiigvtto-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) (1,2-bis(3-fluorophenyl)ethane-1,2-dione)
title: InChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/niozepoiigvtto-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1,2-bis(3-fluorophenyl)ethane-1,2-dione)
title: InChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/niozepoiigvtto-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1,2-bis(3-fluorophenyl)ethane-1,2-dione)
title: InChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/niozepoiigvtto-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,2-bis(3-fluorophenyl)ethane-1,2-dione)
title: InChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/niozepoiigvtto-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (1,2-bis(3-fluorophenyl)ethane-1,2-dione)
title: InChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)