Debugging

Author: mvoelken-hub

docs/assets/coremeta4cat_vocabulary.xlsx

@@ -4049,6 +4049,9 @@ slots:
     mappings:
     - coremeta4cat:product_identification_method
     slot_uri: coremeta4cat:product_identification_method
+    owner: CatalyticReaction
+    domain_of:
+    - CatalyticReaction
     range: ProductIdentificationMethod
     required: true
     multivalued: true
@@ -13879,10 +13882,10 @@ classes:
     - experiment_pressure
     - feed_composition_range
     - has_experiment_duration
+    - CatalyticReaction_product_identification_method
     - CatalyticReaction_rdf_type
     - CatalyticReaction_carried_out_by
     - CatalyticReaction_had_input_entity
-    - CatalyticReaction_product_identification_method
     slot_usage:
       rdf_type:
         name: rdf_type
@@ -18703,5 +18706,5 @@ metamodel_version: 1.7.0
 source_file: coremeta4cat.yaml
 source_file_date: '2026-07-10T09:33:48'
 source_file_size: 6791
-generation_date: '2026-07-13T13:43:23'
+generation_date: '2026-07-13T14:27:53'
 

docs/schema/coremeta4cat.yaml

@@ -1,5 +1,5 @@
 # Auto generated from coremeta4cat.yaml by pythongen.py version: 0.0.1
-# Generation date: 2026-07-13T13:21:43
+# Generation date: 2026-07-13T15:23:09
 # Schema: coremeta4cat-metadata
 #
 # id: https://w3id.org/nfdi4cat/coremeta4cat
@@ -2820,8 +2820,8 @@ class CatalyticReaction(EvaluatedActivity):
     id: Union[str, CatalyticReactionId] = None
     catalyst_quantity: Union[Union[dict, "Mass"], list[Union[dict, "Mass"]]] = None
     reactant: Union[dict[Union[str, ChemicalEntityId], Union[dict, "ChemicalEntity"]], list[Union[dict, "ChemicalEntity"]]] = empty_dict()
-    carried_out_by: Union[dict[Union[str, ChemicalReactorId], Union[dict, ChemicalReactor]], list[Union[dict, ChemicalReactor]]] = empty_dict()
     product_identification_method: Union[Union[dict, "ProductIdentificationMethod"], list[Union[dict, "ProductIdentificationMethod"]]] = None
+    carried_out_by: Union[dict[Union[str, ChemicalReactorId], Union[dict, ChemicalReactor]], list[Union[dict, ChemicalReactor]]] = empty_dict()
     has_catalyst_type: Optional[Union[Union[dict, "CatalystType"], list[Union[dict, "CatalystType"]]]] = empty_list()
     has_reaction_type: Optional[Union[Union[dict, "ReactionType"], list[Union[dict, "ReactionType"]]]] = empty_list()
     reactor_temperature_range: Optional[Union[Union[dict, QuantitativeRange], list[Union[dict, QuantitativeRange]]]] = empty_list()
@@ -2848,16 +2848,16 @@ def __post_init__(self, *_: str, **kwargs: Any):
             self.MissingRequiredField("reactant")
         self._normalize_inlined_as_list(slot_name="reactant", slot_type=ChemicalEntity, key_name="id", keyed=True)
 
-        if self._is_empty(self.carried_out_by):
-            self.MissingRequiredField("carried_out_by")
-        self._normalize_inlined_as_list(slot_name="carried_out_by", slot_type=ChemicalReactor, key_name="id", keyed=True)
-
         if self._is_empty(self.product_identification_method):
             self.MissingRequiredField("product_identification_method")
         if not isinstance(self.product_identification_method, list):
             self.product_identification_method = [self.product_identification_method] if self.product_identification_method is not None else []
         self.product_identification_method = [v if isinstance(v, ProductIdentificationMethod) else ProductIdentificationMethod(**as_dict(v)) for v in self.product_identification_method]
 
+        if self._is_empty(self.carried_out_by):
+            self.MissingRequiredField("carried_out_by")
+        self._normalize_inlined_as_list(slot_name="carried_out_by", slot_type=ChemicalReactor, key_name="id", keyed=True)
+
         if not isinstance(self.has_catalyst_type, list):
             self.has_catalyst_type = [self.has_catalyst_type] if self.has_catalyst_type is not None else []
         self.has_catalyst_type = [v if isinstance(v, CatalystType) else CatalystType(**as_dict(v)) for v in self.has_catalyst_type]

src/coremeta4cat/datamodel/coremeta4cat.py

@@ -5789,6 +5789,10 @@ class CatalyticReaction(EvaluatedActivity):
     has_experiment_duration: Optional[Duration] = Field(default=None, description="""Total duration of the experiment or measurement run.""", json_schema_extra = { "linkml_meta": {'domain_of': ['PowderXRD', 'CatalyticReaction'],
          'is_a': 'has_duration',
          'slot_uri': 'SIO:000008'} })
+    product_identification_method: list[ProductIdentificationMethod] = Field(default=..., description="""The analytical method used to identify and/or quantify reaction products.
+Should reference a CharacterizationTechnique instance (e.g. GCMS, HPLC_MS).
+The abstract stub ProductIdentificationMethod is retained for backward compatibility.""", json_schema_extra = { "linkml_meta": {'domain_of': ['CatalyticReaction'],
+         'slot_uri': 'coremeta4cat:product_identification_method'} })
     id: str = Field(default=..., description="""A slot to provide an URI for an entity within this schema.""", json_schema_extra = { "linkml_meta": {'domain_of': ['Activity',
                        'AgenticEntity',
                        'Dataset',

src/coremeta4cat/datamodel/coremeta4cat_pydantic.py

@@ -92,6 +92,7 @@ classes:
     - experiment_pressure
     - feed_composition_range
     - has_experiment_duration
+    - product_identification_method
     slot_usage:
       rdf_type:
         description: |-