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Merge pull request #80 from HendrikBorgelt/example_output_files
Add generated example outputs and track dir
2 parents ad28571 + ac28279 commit 99ea643

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‎.gitignore‎

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@@ -7,8 +7,6 @@ docs/elements/**/*.md
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docs/schema/*
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!docs/schema/README.md
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# linkml-run-examples output (not useful to have in git in its current form)
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examples/output/
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# Derived schemas, generated from the schema.yaml
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tmp/

‎examples/output/AnalysisDataset-001.json‎

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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1",
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"description": [
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"Dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)"
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],
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"title": [
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"13C nuclear magnetic resonance spectroscopy (13C NMR)"
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],
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"was_generated_by": [
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#NMRSpectralAnalysis",
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"description": [
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"Analysis of NMR spectra."
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],
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"rdf_type": {
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"id": "NMR:1400042",
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"title": "NMR data processing"
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},
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"evaluated_entity": [
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#CDCl3_13C_NMR_Spectrum",
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"was_generated_by": [
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#CDCl3_13C_NMR",
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"title": [
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"CDCl3_13C_NMR"
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],
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"carried_out_by": [
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#CDCl3_13C_NMR_Spectrometer",
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"title": "Bruker 400 MHz",
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"description": "The NMR spectrometer used.",
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"rdf_type": {
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"id": "OBI:0000566",
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"title": "NMR instrument"
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}
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},
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#CDCl3_13C_NMR_Solvent",
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"description": "used solvent",
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"has_part": [
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{
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"id": "https://pubchem.ncbi.nlm.nih.gov/compound/71583",
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"title": "chloroform-D1 (CDCl3)",
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"rdf_type": {
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"id": "CHEBI:85365",
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"title": "deuterated chloroform"
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}
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}
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]
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},
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{
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"id": "https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#CDCl3_13C_NMR_AcquisitionNucleus",
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"title": "probed nucleus",
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"part_of": [
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{
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"id": "https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#DMSO_13C_NMR_AcquisitionNucleusAtom",
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"title": "13C",
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"description": "The atom of the probed nucleus",
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"rdf_type": {
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"id": "CHEBI:36928",
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"title": "carbon-13 atom"
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}
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}
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]
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},
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{
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"id": "https://pubchem.ncbi.nlm.nih.gov/compound/71583",
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"title": "Chloroform-D",
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"description": "The used calibration compound",
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"has_quantitative_attribute": [
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{
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"value": 77.16,
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"has_quantity_type": "http://qudt.org/vocab/quantitykind/DimensionlessRatio",
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"description": "The chemical shift of the peak used for chemical shift calibration.",
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"unit": "https://qudt.org/vocab/unit/PPM"
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}
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],
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"rdf_type": {
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"id": "CHEBI:85365",
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"title": "deuterated chloroform"
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}
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}
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],
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"has_qualitative_attribute": [
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{
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"value": "zgpg30",
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"title": "Puls programme",
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"rdf_type": {
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"id": "NMR:1400037",
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"title": "NMR pulse sequence"
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}
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}
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],
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"has_quantitative_attribute": [
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{
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"value": 300.0,
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"has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature",
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"title": "sample temperature setting",
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"unit": "https://qudt.org/vocab/unit/K",
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"rdf_type": {
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"id": "NMR:1400262",
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"title": "sample temperature information"
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}
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},
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{
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"value": 1024.0,
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"has_quantity_type": "http://qudt.org/vocab/quantitykind/Count",
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"title": "Number of scans",
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"unit": "http://qudt.org/vocab/unit/NUM",
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"rdf_type": {
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"id": "NMR:1400087",
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"title": "number of scans"
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}
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}
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],
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"rdf_type": {
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"id": "CHMO:0000595",
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"title": "13C nuclear magnetic resonance spectroscopy"
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},
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"evaluated_entity": [
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2",
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"title": "CRS-50440"
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}
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]
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}
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]
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},
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#DMSO_13C_NMR_Spectrum",
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"was_generated_by": [
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#DMSO_13C_NMR",
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"title": [
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"DMSO_13C_NMR"
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],
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"carried_out_by": [
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#DMSO_13C_NMR_Spectrometer",
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"title": "Bruker 400 MHz",
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"description": "used spectrometer",
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"rdf_type": {
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"id": "OBI:0000566",
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"title": "NMR instrument"
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}
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},
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#DMSO_13C_NMR_Solvent",
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"description": "used solvent",
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"has_part": [
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{
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"id": "https://pubchem.ncbi.nlm.nih.gov/compound/679",
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"title": "DMSO",
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"rdf_type": {
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"id": "CHEBI:28262",
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"title": "dimethyl sulfoxide"
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}
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}
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]
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},
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{
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"id": "https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#DMSO_13C_NMR_AcquisitionNucleus",
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"title": "probed nucleus",
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"part_of": [
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{
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"id": "https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.1#DMSO_13C_NMR_AcquisitionNucleusAtom",
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"title": "13C",
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"description": "The atom of the probed nucleus",
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"rdf_type": {
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"id": "CHEBI:36928",
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"title": "carbon-13 atom"
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}
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}
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]
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},
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{
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"id": "https://pubchem.ncbi.nlm.nih.gov/compound/679",
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"title": "DMSO",
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"description": "The used calibration compound",
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"has_quantitative_attribute": [
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{
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"value": 39.52,
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"has_quantity_type": "http://qudt.org/vocab/quantitykind/DimensionlessRatio",
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"description": "The chemical shift of the peak used for chemical shift calibration.",
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"unit": "https://qudt.org/vocab/unit/PPM"
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}
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],
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"rdf_type": {
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"id": "CHEBI:28262",
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"title": "dimethyl sulfoxide"
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}
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}
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],
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"has_qualitative_attribute": [
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{
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"value": "zgpg30",
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"title": "Puls programme",
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"rdf_type": {
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"id": "NMR:1400037",
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"title": "NMR pulse sequence"
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}
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}
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],
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"has_quantitative_attribute": [
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{
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"value": 300.0,
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"has_quantity_type": "http://qudt.org/vocab/quantitykind/Temperature",
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"title": "sample temperature setting",
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"unit": "https://qudt.org/vocab/unit/K",
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"rdf_type": {
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"id": "NMR:1400262",
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"title": "sample temperature information"
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}
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},
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{
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"value": 1024.0,
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"has_quantity_type": "http://qudt.org/vocab/quantitykind/Count",
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"title": "Number of scans",
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"unit": "http://qudt.org/vocab/unit/NUM",
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"rdf_type": {
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"id": "NMR:1400087",
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"title": "number of scans"
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}
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}
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],
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"rdf_type": {
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"id": "CHMO:0000595",
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"title": "13C nuclear magnetic resonance spectroscopy"
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},
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"evaluated_entity": [
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2",
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"title": "CRS-50440"
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}
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]
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}
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]
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}
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]
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}
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],
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"other_identifier": [
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{
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"notation": "https://www.chemotion-repository.net/pid/50434"
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}
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],
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"theme": [
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{
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"preferred_label": [
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"TECH"
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]
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}
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],
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"is_about_entity": [
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2",
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"title": "CRS-50440",
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"description": "The analysed chemical substance sample CRS-50440.",
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"has_part": [
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{
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"id": "https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2#EvaluatedCompound",
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"description": "compound assigned to https://dx.doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2",
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"other_identifier": [
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{
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"notation": "https://pubchem.ncbi.nlm.nih.gov/compound/26248854"
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}
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],
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"has_qualitative_attribute": [
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{
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"value": "KVOIVNBYNQXCNY-BOCHJOTCSA-N",
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"title": "assigned InChiKey",
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"rdf_type": {
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"id": "CHEMINF:000059",
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"title": "InChiKey"
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}
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},
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{
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"value": "InChI=1S/C11H12N2S/c1-12-7-10-8-14-11(13-10)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3",
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"title": "assigned InChi",
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"rdf_type": {
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"id": "CHEMINF:000113",
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"title": "InChi"
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}
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},
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{
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"value": "CNCc1csc(n1)c1ccccc1",
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"title": "assigned SMILES",
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"rdf_type": {
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"id": "CHEMINF:000018",
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"title": "SMILES descriptor"
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}
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},
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{
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"value": "C11H12N2S",
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"title": "assigned molecular formula",
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"rdf_type": {
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"id": "CHEMINF:000042",
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"title": "molecular formula"
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}
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},
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{
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"value": "N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine",
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"description": "Chemotion IUPAC name",
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"rdf_type": {
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"id": "CHEMINF:000107",
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"title": "IUPAC name"
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}
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},
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{
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"value": "Methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine",
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"description": "PubChem IUPAC name",
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"rdf_type": {
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"id": "CHEMINF:000107",
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"title": "IUPAC name"
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}
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}
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],
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"has_quantitative_attribute": [
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{
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"value": 204.072119,
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"has_quantity_type": "http://qudt.org/vocab/quantitykind/MolarMass",
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"description": "Molar mass as specified in the Chemotion repository.",
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"unit": "https://qudt.org/vocab/unit/GM-PER-MOL"
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},
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{
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"value": 204.29,
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"has_quantity_type": "http://qudt.org/vocab/quantitykind/MolarMass",
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"description": "Molar mass as specified in PubChem",
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"unit": "https://qudt.org/vocab/unit/GM-PER-MOL"
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}
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],
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"rdf_type": {
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"id": "CHEBI:23367",
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"title": "molecular entity"
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}
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}
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],
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"rdf_type": {
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"id": "CHEBI:59999",
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"title": "chemical substance"
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}
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}
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],
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"@type": "AnalysisDataset"
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}

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