Add substance & reaction specific Dataset & DataGeneratingActivity subclasses in chem_dcat_ap.yaml and move samples to chemical_entities.yaml - #126
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While writing the docs centered around the yaml files as modules, it became clear these two belong in the chemical entities module, not on the most upper ChemDCAT-AP level.
To make the schema easier to read
…s to SubstanceSample repsectively ChemicalReaction These subclasses are needed to demonstrate how the DCAT-AP+ classes should be specialized in Chem-DCAT-AP sub-profiles. This commit also adds two example files to test these new classes. As part of this the bug that `has_reaction_step` was not multivalued, was also fix for all to work.
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HendrikBorgelt
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HendrikBorgelt
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looking good, no error found.
…taset-001.yaml additionally as chebi:'chemical substance' and thereby fix that the `n-Buli` reactant was typed as a chebi:mixture, which is probably not wrong, since it will have some unknown residue. But chemical substance should be the standard.
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I've just fixed/added the |
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I will also have a look now, just a second ... :) |
markdoerr
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markdoerr
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I like the idea of moving the Sample classes, but we should make this ReactionRecording related classes clearer.
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I wonder if "SubstanceCharacterization" would better be named "SampleCharacterisation" or "PhysicalSampleCharacterisation". The latter terms would better match the reality (a sample of a substance is characterized). However, if our focus is the "aboutness" than SubstanceCharacterisation is fine.
What is your opinion?
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@dalito you are right. How about renaming them to |
…rizationDataset` and run `just gen-project`
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@dalito and @markdoerr can I merge this one now? |
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Hi @StroemPhi, I just found one tiny inconstancy in the Readme.md. Let me quickly fix it.... |
markdoerr
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markdoerr
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Now everything looks fine - and can be merged from my perspective
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While writing the docs, I stumbled across issues that this PR needs to fix, before I can proceed with the docs. So this PR:
SubstanceSampleandPolymerSamplefromchem_dcat_ap.yamltochemical_entities.yaml, because this is more in line with thematerial_entities.yamlalso defining theMaterialSample.chemical_entities.yaml.Dataset&DataGeneratingActivitysubclasses constrained toSubstanceSamplerepsectivelyChemicalReaction. These subclasses are needed to demonstrate how the DCAT-AP+ classes should be specialized in Chem-DCAT-AP based sub-profiles.has_reaction_stepwas not multivalued.