cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/txtqhznlzkzrfr-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C10H5F5N2O/c1-18-9-8(10(13,14)15)16-6-2-4(11)5(12)3-7(6)17-9/h2-3H,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/txtqhznlzkzrfr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C10H5F5N2O/c1-18-9-8(10(13,14)15)16-6-2-4(11)5(12)3-7(6)17-9/h2-3H,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/txtqhznlzkzrfr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C10H5F5N2O/c1-18-9-8(10(13,14)15)16-6-2-4(11)5(12)3-7(6)17-9/h2-3H,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kceguppdvpwccx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6-bromo-1,4-dihydroquinoxaline-2,3-dione)
title: InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/kceguppdvpwccx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6-bromo-1,4-dihydroquinoxaline-2,3-dione)
title: InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kceguppdvpwccx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6-bromo-1,4-dihydroquinoxaline-2,3-dione)
title: InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/kceguppdvpwccx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6-bromo-1,4-dihydroquinoxaline-2,3-dione)
title: InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/kceguppdvpwccx-uhfffaoysa-n.1
title: 6-bromo-1,4-dihydroquinoxaline-2,3-dione
title: InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)

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/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13), and canonical SMILES descriptor[cheminf_000007]: Brc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2, and by the IUPAC name[cheminf_000107]: 6-bromo-1,4-dihydroquinoxaline-2,3-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-27974

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/kceguppdvpwccx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6-bromo-1,4-dihydroquinoxaline-2,3-dione)
title: InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qmdwwtuqhwxocr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6,7-difluoro-2,3-diphenylquinoxaline)
title: InChI=1S/C20H12F2N2/c21-15-11-17-18(12-16(15)22)24-20(14-9-5-2-6-10-14)19(23-17)13-7-3-1-4-8-13/h1-12H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qmdwwtuqhwxocr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6,7-difluoro-2,3-diphenylquinoxaline)
title: InChI=1S/C20H12F2N2/c21-15-11-17-18(12-16(15)22)24-20(14-9-5-2-6-10-14)19(23-17)13-7-3-1-4-8-13/h1-12H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qmdwwtuqhwxocr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6,7-difluoro-2,3-diphenylquinoxaline)
title: InChI=1S/C20H12F2N2/c21-15-11-17-18(12-16(15)22)24-20(14-9-5-2-6-10-14)19(23-17)13-7-3-1-4-8-13/h1-12H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qmdwwtuqhwxocr-uhfffaoysa-n.1
title: 6,7-difluoro-2,3-diphenylquinoxaline
title: InChI=1S/C20H12F2N2/c21-15-11-17-18(12-16(15)22)24-20(14-9-5-2-6-10-14)19(23-17)13-7-3-1-4-8-13/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/C20H12F2N2/c21-15-11-17-18(12-16(15)22)24-20(14-9-5-2-6-10-14)19(23-17)13-7-3-1-4-8-13/h1-12H, and canonical SMILES descriptor[cheminf_000007]: Fc1cc2nc(c3ccccc3)c(nc2cc1F)c1ccccc1, and by the IUPAC name[cheminf_000107]: 6,7-difluoro-2,3-diphenylquinoxaline.
 
 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-21991

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 135.8 - 137.7 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/qmdwwtuqhwxocr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6,7-difluoro-2,3-diphenylquinoxaline)
title: InChI=1S/C20H12F2N2/c21-15-11-17-18(12-16(15)22)24-20(14-9-5-2-6-10-14)19(23-17)13-7-3-1-4-8-13/h1-12H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/qmdwwtuqhwxocr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6,7-difluoro-2,3-diphenylquinoxaline)
title: InChI=1S/C20H12F2N2/c21-15-11-17-18(12-16(15)22)24-20(14-9-5-2-6-10-14)19(23-17)13-7-3-1-4-8-13/h1-12H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/uqrdwogewzkbfw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H10N2/c1-4-10-5-6-11-12(7-10)14-9(3)8(2)13-11/h1,5-7H,2-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/uqrdwogewzkbfw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H10N2/c1-4-10-5-6-11-12(7-10)14-9(3)8(2)13-11/h1,5-7H,2-3H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/uqrdwogewzkbfw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H10N2/c1-4-10-5-6-11-12(7-10)14-9(3)8(2)13-11/h1,5-7H,2-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/uqrdwogewzkbfw-uhfffaoysa-n.1
title: 6-ethynyl-2,3-dimethylquinoxaline
title: InChI=1S/C12H10N2/c1-4-10-5-6-11-12(7-10)14-9(3)8(2)13-11/h1,5-7H,2-3H3

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/C12H10N2/c1-4-10-5-6-11-12(7-10)14-9(3)8(2)13-11/h1,5-7H,2-3H3, and canonical SMILES descriptor[cheminf_000007]: C#Cc1ccc2c(c1)nc(c(n2)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-27827

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 116.0 - 117.6 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/uqrdwogewzkbfw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H10N2/c1-4-10-5-6-11-12(7-10)14-9(3)8(2)13-11/h1,5-7H,2-3H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/uqrdwogewzkbfw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C12H10N2/c1-4-10-5-6-11-12(7-10)14-9(3)8(2)13-11/h1,5-7H,2-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/geahkpwzpybnfi-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6,7-dibromo-2-chloroquinoxaline)
title: InChI=1S/C8H3Br2ClN2/c9-4-1-6-7(2-5(4)10)13-8(11)3-12-6/h1-3H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/geahkpwzpybnfi-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6,7-dibromo-2-chloroquinoxaline)
title: InChI=1S/C8H3Br2ClN2/c9-4-1-6-7(2-5(4)10)13-8(11)3-12-6/h1-3H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/geahkpwzpybnfi-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6,7-dibromo-2-chloroquinoxaline)
title: InChI=1S/C8H3Br2ClN2/c9-4-1-6-7(2-5(4)10)13-8(11)3-12-6/h1-3H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.5281/zenodo.15037835
title: Supplementary Code S1_MagmaticMigrationRateCalculator

description: Code Usage Instructions

 

Data Preparation

Please prepare a CSV file (e.g., magma_data.csv) that includes the following columns:



Age (Ma): The age of the magmatic rocks in millions of years (e.g., 160, 155, ..., 100).

Longitude (°E): The longitude in degrees east (e.g., 108.2, 108.8, ..., 117.5).

Latitude (°N): The latitude in degrees north.

Phase: The phase label (1, 2, 3 correspond to 160–140 Ma, 140–125 Ma, 125–100 Ma, respectively).


Place this CSV file in the current working directory of MATLAB.

 

Sample data format:






Age



Longitude



Latitude



Phase







160



108.2



33.5



1





155



108.8



33.7



1





...



...



...



...





100



117.5



34.8



3





 

Parameter Adjustment



outputFileName: Customize the name of the output result file.


Running the Code

Execute the script in MATLAB, and it will automatically generate:



Graphical Output: A scatter plot with regression lines, labeled with the average positions of each phase.

Textual Output: A text file saving the phase-specific migration rates and regression analysis results.


 

Output example

 



Figure presents the spatiotemporal migration of magmatism, displaying an age-longitude plot featuring magmatic samples color-coded by phase and a regression line.

 

Interpreting the Results



Phase-Specific Rates: The migration rates for each phase are based on the weighted average longitude.

Overall Rate: The statistically significant trend rate derived from linear regression analysis.


Detailed Steps



Prepare Your Data: Ensure your data is formatted correctly in a CSV file with the necessary columns as specified above.

Customize Parameters: Open the MATLAB script and modify the outputFileName variable to your desired output file name if necessary.

Execute the Script: Run the script in MATLAB. This will perform all necessary calculations and generate the outputs.

Review Outputs:



The graphical output will display the migration of magmatic activity over time, with different colors representing different phases.

The textual output will contain detailed migration rates for each phase and the overall trend rate, including statistical significance.


Interpret Results: Use the provided outputs to interpret the migration patterns of magmatic activity across the specified phases.


This script is designed to provide a comprehensive analysis of magmatic migration rates, offering both visual and statistical insights into the data. Ensure MATLAB is properly configured to execute the script without errors. If issues arise, check the data file path and format, as well as MATLAB's current working directory settings.
DOI: 10.5281/zenodo.15037836
title: Supplementary Code S1_MagmaticMigrationRateCalculator

description: Code Usage Instructions

 

Data Preparation

Please prepare a CSV file (e.g., magma_data.csv) that includes the following columns:



Age (Ma): The age of the magmatic rocks in millions of years (e.g., 160, 155, ..., 100).

Longitude (°E): The longitude in degrees east (e.g., 108.2, 108.8, ..., 117.5).

Latitude (°N): The latitude in degrees north.

Phase: The phase label (1, 2, 3 correspond to 160–140 Ma, 140–125 Ma, 125–100 Ma, respectively).


Place this CSV file in the current working directory of MATLAB.

 

Sample data format:






Age



Longitude



Latitude



Phase







160



108.2



33.5



1





155



108.8



33.7



1





...



...



...



...





100



117.5



34.8



3





 

Parameter Adjustment



outputFileName: Customize the name of the output result file.


Running the Code

Execute the script in MATLAB, and it will automatically generate:



Graphical Output: A scatter plot with regression lines, labeled with the average positions of each phase.

Textual Output: A text file saving the phase-specific migration rates and regression analysis results.


 

Output example

 



Figure presents the spatiotemporal migration of magmatism, displaying an age-longitude plot featuring magmatic samples color-coded by phase and a regression line.

 

Interpreting the Results



Phase-Specific Rates: The migration rates for each phase are based on the weighted average longitude.

Overall Rate: The statistically significant trend rate derived from linear regression analysis.


Detailed Steps



Prepare Your Data: Ensure your data is formatted correctly in a CSV file with the necessary columns as specified above.

Customize Parameters: Open the MATLAB script and modify the outputFileName variable to your desired output file name if necessary.

Execute the Script: Run the script in MATLAB. This will perform all necessary calculations and generate the outputs.

Review Outputs:



The graphical output will display the migration of magmatic activity over time, with different colors representing different phases.

The textual output will contain detailed migration rates for each phase and the overall trend rate, including statistical significance.


Interpret Results: Use the provided outputs to interpret the migration patterns of magmatic activity across the specified phases.


This script is designed to provide a comprehensive analysis of magmatic migration rates, offering both visual and statistical insights into the data. Ensure MATLAB is properly configured to execute the script without errors. If issues arise, check the data file path and format, as well as MATLAB's current working directory settings.
DOI: 10.14272/geahkpwzpybnfi-uhfffaoysa-n.1
title: 6,7-dibromo-2-chloroquinoxaline
title: InChI=1S/C8H3Br2ClN2/c9-4-1-6-7(2-5(4)10)13-8(11)3-12-6/h1-3H

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/C8H3Br2ClN2/c9-4-1-6-7(2-5(4)10)13-8(11)3-12-6/h1-3H, and canonical SMILES descriptor[cheminf_000007]: Clc1cnc2c(n1)cc(c(c2)Br)Br, and by the IUPAC name[cheminf_000107]: 6,7-dibromo-2-chloroquinoxaline.
 
 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-21928

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 146.6 - 156.4 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/geahkpwzpybnfi-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6,7-dibromo-2-chloroquinoxaline)
title: InChI=1S/C8H3Br2ClN2/c9-4-1-6-7(2-5(4)10)13-8(11)3-12-6/h1-3H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/geahkpwzpybnfi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6,7-dibromo-2-chloroquinoxaline)
title: InChI=1S/C8H3Br2ClN2/c9-4-1-6-7(2-5(4)10)13-8(11)3-12-6/h1-3H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.15468/dl.eyj2h8
title: Occurrence Download

description: A dataset containing 112 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Elaphe quatuorlineata Lacepede, 1789",
 "HasCoordinate is true",
 "Year is greater than or equal to 2013",
 "Year is less than or equal to 2018",
 "CoordinateUncertaintyInMeters is less than or equal to 1000"
 ]
}

 The dataset includes 112 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012152-250310093411724/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/vzfgynkonrivcc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C8H3Br2N5/c9-4-1-6-7(2-5(4)10)15-8(3-11-6)12-13-14-15/h1-3H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/vzfgynkonrivcc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C8H3Br2N5/c9-4-1-6-7(2-5(4)10)15-8(3-11-6)12-13-14-15/h1-3H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vzfgynkonrivcc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C8H3Br2N5/c9-4-1-6-7(2-5(4)10)15-8(3-11-6)12-13-14-15/h1-3H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vzfgynkonrivcc-uhfffaoysa-n.1
title: 7,8-dibromotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C8H3Br2N5/c9-4-1-6-7(2-5(4)10)15-8(3-11-6)12-13-14-15/h1-3H

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/C8H3Br2N5/c9-4-1-6-7(2-5(4)10)15-8(3-11-6)12-13-14-15/h1-3H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2ncc3n(c2cc1Br)nnn3, 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-21963

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 211.8 - 212.7 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/vzfgynkonrivcc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C8H3Br2N5/c9-4-1-6-7(2-5(4)10)15-8(3-11-6)12-13-14-15/h1-3H

description: dataset for infrared absorption spectroscopy (IR)