diff --git a/examples/README.md b/examples/README.md index 0ba6e3148..72626fe67 100644 --- a/examples/README.md +++ b/examples/README.md @@ -15,6 +15,10 @@ To generate the output of each DCAT-AP profile into a TTL graph run: ````commandline uv run linkml-convert -t ttl ../tests/data/valid/NMRAnalysisDataset-001.yaml -s src/dcat_4c_ap/schema/dcat_4c_ap.yaml -P "_base=https://search.nfdi4chem.de/dataset/" -C NMRAnalysisDataset ```` + * Convert a single point UV-vis spectroscopy-specific DCAT-AP extension conform example + ````commandline + uv run linkml-convert -t ttl ../tests/data/valid/Single-UVvis-450nm-AnalysisDataset-001.yaml -s src/dcat_4c_ap/schema/dcat_4c_ap.yaml -P "_base=https://search.nfdi4chem.de/dataset/" -C AnalysisDataset + ```` * Convert domain agnostic DCAT-AP extension conform example of a MaterialSample ````commandline uv run linkml-convert -t ttl ../tests/data/valid/MaterialSample-001.yaml -s src/dcat_4c_ap/schema/dcat_4c_ap.yaml -P "_base=https://search.nfdi4chem.de/dataset/" -C MaterialSample @@ -37,6 +41,10 @@ To generate the output of each DCAT-AP profile into a JSON file: ````commandline uv run linkml-convert -t json ../tests/data/valid/NMRAnalysisDataset-001.yaml -s src/dcat_4c_ap/schema/dcat_4c_ap.yaml -P "_base=https://search.nfdi4chem.de/dataset/" -C NMRAnalysisDataset ```` + * Convert a single point UV-vis spectroscopy-specific DCAT-AP extension conform example + ````commandline + uv run linkml-convert -t json ../tests/data/valid/Single-UVvis-450nm-AnalysisDataset-001.yaml -s src/dcat_4c_ap/schema/dcat_4c_ap.yaml -P "_base=https://search.nfdi4chem.de/dataset/" -C AnalysisDataset + ```` * Convert domain agnostic DCAT-AP extension conform example of a MaterialSample ````commandline uv run linkml-convert -t json ../tests/data/valid/MaterialSample-001.yaml -s src/dcat_4c_ap/schema/dcat_4c_ap.yaml -P "_base=https://search.nfdi4chem.de/dataset/" -C MaterialSample diff --git a/examples/jupyter/README.md b/examples/jupyter/README.md new file mode 100644 index 000000000..e69de29bb diff --git a/examples/jupyter/chem_dcat_ap_explorer.ipynb b/examples/jupyter/chem_dcat_ap_explorer.ipynb new file mode 100644 index 000000000..d4adac8b2 --- /dev/null +++ b/examples/jupyter/chem_dcat_ap_explorer.ipynb @@ -0,0 +1,109 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "11d9ab98", + "metadata": {}, + "source": [ + "# Chem-DCAT-AP Explorer notebook\n", + "\n", + "This notebook is an interactive tool for exploring the [Chem-DCAT-AP](https://github.com/nfdi4chem/chem-dcat-ap) framework.\n", + "It illustrates how to use the Chem-DCAT-AP python data structures to create and manipulate metadata about chemistry related datasets.\n", + "\n", + "This is useful, if one wants to create metadata for a dataset programmatically (e.g. by retrieving information from a database).\n", + "\n", + "## Installation\n", + "To run this notebook, please ensure you have the necessary dependencies installed. You can install them using uv:\n", + "\n", + "```bash\n", + "# in the root directory of the project, please run:\n", + "uv sync \n", + "```\n", + "\n", + "## Running the notebook\n", + "\n", + "Once you have the dependencies installed, you can run this notebook simply by opening this notebook in vscode and\n", + "point to the virtual environment created by uv, or you can run it directly in your terminal (dcat-4c-ap = .venv) or by\n", + "using Jupyter:\n", + "\n", + "```bash\n", + "uv run jupyter notebook examples/jupyter/chem_dcat_ap_explorer.ipynb\n", + "```\n", + "\n", + "---" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b72ca59d", + "metadata": {}, + "outputs": [], + "source": [ + "from chem_dcat_ap.datamodel.chem_dcat_ap_pydantic import Catalogue, Dataset, Distribution, DataService" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "f300ca1f", + "metadata": {}, + "outputs": [], + "source": [ + "chem_dataset = Dataset(\n", + " title=\"Example Dataset\",\n", + " description=\"This is an example dataset for demonstration purposes.\",\n", + " issued=\"2024-01-01\",\n", + " modified=\"2024-01-02\",\n", + " identifier=\"https://example.com/dataset/1\",\n", + ")\n", + "chem_catalogue = Catalogue(\n", + " title=\"Example Catalogue\",\n", + " description=\"This is an example catalogue for demonstration purposes.\",\n", + " issued=\"2024-01-01\",\n", + " modified=\"2024-01-02\",\n", + " identifier=\"https://example.com/catalogue/1\",\n", + " dataset=[chem_dataset],\n", + ")\n", + "print(chem_catalogue.model_dump_json(indent=2))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8b4fc28b", + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "0b4ec208", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "dcat-4c-ap", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.13.3" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/pyproject.toml b/pyproject.toml index fd417af0b..6cdc75db4 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -29,6 +29,11 @@ dev = [ "mknotebooks>= 0.8.0", "pytest>=8.3.5", "coverage>=7.8.0", + "ipykernel>=6.31.0", + "pre-commit>=4.3.0", +] +test = [ + "pytest>=8.4.2", ] # See https://hatch.pypa.io/latest/config/build/#file-selection for how to diff --git a/src/chem_dcat_ap/schema/chem_dcat_ap.yaml b/src/chem_dcat_ap/schema/chem_dcat_ap.yaml index bc1ac3d3a..c5c7a4c8a 100644 --- a/src/chem_dcat_ap/schema/chem_dcat_ap.yaml +++ b/src/chem_dcat_ap/schema/chem_dcat_ap.yaml @@ -1,6 +1,6 @@ --- id: https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/ -version: "0.1.0rc2.post33.dev0+fb29e03e" # Managed by dynamic-versioning. Don't change this line! +version: "0.1.0rc2.post34.dev0+cb44dfdb" # Managed by dynamic-versioning. Don't change this line! name: chem-dcat-ap title: ChemDCAT-AP description: |- diff --git a/tests/data/valid/Kinetics-UVvis-450nm-AnalysisDataset-001.yaml b/tests/data/valid/Kinetics-UVvis-450nm-AnalysisDataset-001.yaml new file mode 100644 index 000000000..c41b27f15 --- /dev/null +++ b/tests/data/valid/Kinetics-UVvis-450nm-AnalysisDataset-001.yaml @@ -0,0 +1,220 @@ +--- +id: handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3 +other_identifier: + - notation: https://pid4cat.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3 +title: + - "Kinetic UV-vis analysis at 450 nm of CRS-50440" +description: + - "Dataset for time-resolved UV-visible spectroscopy (UV-vis) kinetics measurement at 450 nm wavelength" +theme: + - preferred_label: + - "Science and technology" +is_about_entity: + - id: handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2 + title: "CRS-50440" + description: "The analysed chemical substance sample CRS-50440." + rdf_type: + id: CHEBI:59999 + title: "chemical substance" + has_part: + - id: handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2#EvaluatedCompound + description: "compound assigned to handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2" + other_identifier: + - notation: https://pubchem.ncbi.nlm.nih.gov/compound/26248854 + rdf_type: + id: CHEBI:23367 + title: molecular entity + has_qualitative_attribute: + - rdf_type: + id: CHEMINF:000059 + title: "InChiKey" + value: KVOIVNBYNQXCNY-BOCHJOTCSA-N + title: "assigned InChiKey" + - rdf_type: + id: CHEMINF:000113 + title: "InChi" + 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" + title: "assigned InChi" + - rdf_type: + id: CHEMINF:000018 + title: "SMILES descriptor" + value: "CNCc1csc(n1)c1ccccc1" + title: "assigned SMILES" + - rdf_type: + id: CHEMINF:000042 + title: "molecular formula" + value: "C11H12N2S" + title: "assigned molecular formula" + - rdf_type: + id: CHEMINF:000107 + title: "IUPAC name" + value: "N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine" + description: Chemotion IUPAC name + - rdf_type: + id: CHEMINF:000107 + title: "IUPAC name" + value: "Methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine" + description: PubChem IUPAC name + has_quantitative_attribute: + - has_quantity_type: http://qudt.org/vocab/quantitykind/MolarMass + unit: https://qudt.org/vocab/unit/GM-PER-MOL + value: 204.072119 + description: "Molar mass as specified in the Chemotion repository." + - has_quantity_type: http://qudt.org/vocab/quantitykind/MolarMass + unit: https://qudt.org/vocab/unit/GM-PER-MOL + value: 204.29 + description: "Molar mass as specified in PubChem" +was_generated_by: + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvisKineticAnalysis + title: + - "UV-vis kinetic analysis at 450 nm" + description: + - "Analysis of the time-resolved UV-visible trace at 450 nm wavelength." + rdf_type: + id: CHMO:0000596 + title: "UV-visible spectroscopy" + evaluated_entity: + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm + title: "UV-vis kinetic trace at 450 nm" + description: "Time-resolved UV-vis measurements recorded during the kinetics experiment." + rdf_type: + id: CHMO:0000596 + title: "UV-visible spectroscopy" + has_qualitative_attribute: + - rdf_type: + id: CHMO:0000597 + title: "measurement wavelength" + value: "450" + title: "Wavelength of measurement" + has_quantitative_attribute: + - rdf_type: + id: CHMO:0000599 + title: "sample temperature information" + title: "sample temperature setting" + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + value: 293.15 + - rdf_type: + id: CHMO:0000600 + title: "instrument resolution" + value: 1.0 + has_quantity_type: http://qudt.org/vocab/quantitykind/Wavelength + unit: https://qudt.org/vocab/unit/NM + title: "Instrument resolution at 450 nm" + has_part: + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm_t0s + title: "0 s measurement" + part_of: + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm + title: "UV-vis kinetic trace at 450 nm" + has_quantitative_attribute: + - rdf_type: + id: CHMO:0000602 + title: "measurement time" + title: "Measurement time" + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/SEC + value: 0 + - rdf_type: + id: CHMO:0000598 + title: "absorbance value" + value: 0.85 + has_quantity_type: http://qudt.org/vocab/quantitykind/DimensionlessRatio + unit: https://qudt.org/vocab/unit/ABS + title: "Absorbance at 450 nm" + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm_t60s + title: "60 s measurement" + part_of: + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm + title: "UV-vis kinetic trace at 450 nm" + has_quantitative_attribute: + - rdf_type: + id: CHMO:0000602 + title: "measurement time" + title: "Measurement time" + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/SEC + value: 60 + - rdf_type: + id: CHMO:0000598 + title: "absorbance value" + value: 0.78 + has_quantity_type: http://qudt.org/vocab/quantitykind/DimensionlessRatio + unit: https://qudt.org/vocab/unit/ABS + title: "Absorbance at 450 nm" + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm_t120s + title: "120 s measurement" + part_of: + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm + title: "UV-vis kinetic trace at 450 nm" + has_quantitative_attribute: + - rdf_type: + id: CHMO:0000602 + title: "measurement time" + title: "Measurement time" + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/SEC + value: 120 + - rdf_type: + id: CHMO:0000598 + title: "absorbance value" + value: 0.70 + has_quantity_type: http://qudt.org/vocab/quantitykind/DimensionlessRatio + unit: https://qudt.org/vocab/unit/ABS + title: "Absorbance at 450 nm" + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm_t180s + title: "180 s measurement" + part_of: + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticTrace_450nm + title: "UV-vis kinetic trace at 450 nm" + has_quantitative_attribute: + - rdf_type: + id: CHMO:0000602 + title: "measurement time" + title: "Measurement time" + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/SEC + value: 180 + - rdf_type: + id: CHMO:0000598 + title: "absorbance value" + value: 0.63 + has_quantity_type: http://qudt.org/vocab/quantitykind/DimensionlessRatio + unit: https://qudt.org/vocab/unit/ABS + title: "Absorbance at 450 nm" + was_generated_by: + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_KineticMeasurement_450nm + title: + - "UV-vis kinetic measurement at 450 nm" + description: + - "Time-resolved UV-vis acquisition from 0 to 180 seconds." + rdf_type: + id: CHMO:0000596 + title: "UV-visible spectroscopy" + evaluated_entity: + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2 + title: "CRS-50440" + carried_out_by: + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_Spectrometer + rdf_type: + id: OBI:0000566 + title: "UV-vis instrument" + title: "UV-Vis Spectrophotometer Model XYZ" + description: 'The UV-Vis spectrophotometer used for the kinetics measurement at 450 nm.' + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_SampleCell + description: "Sample cell used for the kinetics measurement" + has_part: + - id: https://pubchem.ncbi.nlm.nih.gov/compound/12345 + rdf_type: + id: CHEBI:12345 + title: "cuvette" + title: "1 cm cuvette" + - id: doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_Wavelength + title: "measurement wavelength" + part_of: + - title: "450 nm" + description: "The wavelength of measurement" + id: https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000595.3#UVvis_Wavelength_450nm + rdf_type: + id: CHMO:0000601 + title: "wavelength" diff --git a/tests/data/valid/MTP96well-Kinetics-Fluorescence-Ex488nm-Em520nm-AnalysisDataset-001.yaml b/tests/data/valid/MTP96well-Kinetics-Fluorescence-Ex488nm-Em520nm-AnalysisDataset-001.yaml new file mode 100644 index 000000000..3b99834f8 --- /dev/null +++ b/tests/data/valid/MTP96well-Kinetics-Fluorescence-Ex488nm-Em520nm-AnalysisDataset-001.yaml @@ -0,0 +1,1816 @@ +--- +id: handle:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1 +other_identifier: + - notation: https://pid4cat.org/10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1 +title: + - "96-well microtiter plate fluorescence kinetics (Ex 488 nm / Em 520 nm) of GFP" +description: + - "Dataset for time-resolved fluorescence kinetics measurement of Green Fluorescent Protein (GFP) in a 96-well microtiter plate." +theme: + - preferred_label: + - "Science and technology" +is_about_entity: + - id: handle:10.14272/GFP-SAMPLE.1 + title: "Green Fluorescent Protein (GFP) sample" + description: "The analysed protein sample containing Green Fluorescent Protein." + rdf_type: + id: CHEBI:33697 + title: "protein" + has_part: + - id: handle:10.14272/GFP-SAMPLE.1#EvaluatedProtein + description: "protein assigned to handle:10.14272/GFP-SAMPLE.1" + other_identifier: + - notation: https://www.uniprot.org/uniprotkb/P42212 + rdf_type: + id: CHEBI:33697 + title: "protein" + has_qualitative_attribute: + - rdf_type: + id: CHEMINF:000107 + title: "IUPAC name" + value: "Green fluorescent protein" + title: "assigned protein name" + - rdf_type: + id: IAO:0020000 + title: "identifier" + value: "GFP" + title: "common abbreviation" +was_generated_by: + - id: doi:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1#FluorescenceKineticAnalysis + title: + - "Fluorescence kinetic analysis of GFP" + description: + - "Analysis of a time-resolved fluorescence trace with excitation at 488 nm and emission at 520 nm." + rdf_type: + id: CHMO:0000575 + title: "fluorescence spectroscopy" + evaluated_entity: + - id: doi:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1#GFP_FluorescenceTrace_A1_Ex488_Em520 + title: "GFP fluorescence kinetic trace in well A1" + description: "Time-resolved fluorescence measurements recorded in well A1 of a 96-well plate." + rdf_type: + id: CHMO:0000575 + title: "fluorescence spectroscopy" + has_qualitative_attribute: + - rdf_type: + id: CHMO:0000601 + title: "wavelength" + value: "488" + title: "Excitation wavelength" + - rdf_type: + id: CHMO:0000601 + title: "wavelength" + value: "520" + title: "Emission wavelength" + - rdf_type: + id: IAO:0000410 + title: "measurement location" + value: "A1" + title: "Well position" + has_quantitative_attribute: + - rdf_type: + id: CHMO:0000599 + title: "sample temperature information" + title: "sample temperature setting" + has_quantity_type: http://qudt.org/vocab/quantitykind/Temperature + unit: https://qudt.org/vocab/unit/K + value: 298.15 + has_part: + - id: doi:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1#A1_t0s + title: "0 s measurement" + part_of: + - id: doi:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1#GFP_FluorescenceTrace_A1_Ex488_Em520 + title: "GFP fluorescence kinetic trace in well A1" + has_quantitative_attribute: + - rdf_type: + id: CHMO:0000602 + title: "measurement time" + title: "Measurement time" + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/SEC + value: 0 + - rdf_type: + id: CHMO:0000576 + title: "fluorescence intensity" + title: "Fluorescence intensity at Em 520 nm" + has_quantity_type: http://qudt.org/vocab/quantitykind/Count + unit: http://qudt.org/vocab/unit/NUM + value: 15230 + - id: doi:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1#A1_t60s + title: "60 s measurement" + part_of: + - id: doi:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1#GFP_FluorescenceTrace_A1_Ex488_Em520 + title: "GFP fluorescence kinetic trace in well A1" + has_quantitative_attribute: + - rdf_type: + id: CHMO:0000602 + title: "measurement time" + title: "Measurement time" + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/SEC + value: 60 + - rdf_type: + id: CHMO:0000576 + title: "fluorescence intensity" + title: "Fluorescence intensity at Em 520 nm" + has_quantity_type: http://qudt.org/vocab/quantitykind/Count + unit: http://qudt.org/vocab/unit/NUM + value: 14890 + - id: doi:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1#A1_t120s + title: "120 s measurement" + part_of: + - id: doi:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1#GFP_FluorescenceTrace_A1_Ex488_Em520 + title: "GFP fluorescence kinetic trace in well A1" + has_quantitative_attribute: + - rdf_type: + id: CHMO:0000602 + title: "measurement time" + title: "Measurement time" + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/SEC + value: 120 + - rdf_type: + id: CHMO:0000576 + title: "fluorescence intensity" + title: "Fluorescence intensity at Em 520 nm" + has_quantity_type: http://qudt.org/vocab/quantitykind/Count + unit: http://qudt.org/vocab/unit/NUM + value: 14510 + - id: doi:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1#A1_t180s + title: "180 s measurement" + part_of: + - id: doi:10.14272/GFPFLUORESCENCEKINETICS-EX488-EM520.1#GFP_FluorescenceTrace_A1_Ex488_Em520 + title: "GFP fluorescence kinetic trace in well A1" + has_quantitative_attribute: + - rdf_type: + id: CHMO:0000602 + title: "measurement time" + title: "Measurement time" + has_quantity_type: http://qudt.org/vocab/quantitykind/Time + unit: https://qudt.org/vocab/unit/SEC + value: 180 + - rdf_type: + id: CHMO:0000576 + title: "fluorescence intensity" + title: "Fluorescence intensity at Em 520 nm" + has_quantity_type: http://qudt.org/vocab/quantitykind/Count + unit: http://qudt.org/vocab/unit/NUM + value: 14120 + - id: 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"Single point UV-vis analysis at 450 nm of CRS-50440" +description: + - "Dataset for single point UV-visible spectroscopy (UV-vis) measurement at 450 nm wavelength" +theme: + - preferred_label: + - "Science and technology" +is_about_entity: + - id: handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2 + title: "CRS-50440" + description: "The analysed chemical substance sample CRS-50440." + rdf_type: + id: CHEBI:59999 + title: "chemical substance" + has_part: + - id: handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2#EvaluatedCompound + description: "compound assigned to handle:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2" + other_identifier: + - notation: https://pubchem.ncbi.nlm.nih.gov/compound/26248854 + rdf_type: + id: CHEBI:23367 + title: molecular entity + has_qualitative_attribute: + - rdf_type: + id: CHEMINF:000059 + title: "InChiKey" + value: KVOIVNBYNQXCNY-BOCHJOTCSA-N + title: "assigned InChiKey" + - rdf_type: + id: CHEMINF:000113 + title: "InChi" + value: 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