3-methylhexane
Everything that changed this flow. Back to the flow
0d7a6204-6556-11dd-ad8b-0800200c9a66
By field
14 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 5 | enrich_references, normalise_property_values, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus | typed the way the ontology types it |
| altLabel | 3 | chebi_altlabels, consensus_match, strip_catalogue_altlabels | Removed 1 catalogue altLabel value(s): 'NSC 73937' (registry code) |
| cas_match_labels | 1 | consensus_match | group_key=3-methylhexane||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'589-34-4': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-ffc4ba40ffd8d2a6: {'589-34-4': 'exactMatch'} |
| concept_associations | 1 | carry_associations_onto_flows | associations resolved on the elementary layer |
| context | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to fresh water |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to fresh water |
| ec_numbers | 1 | ec_cross_check | Resolved from EC-inventory: 209-643-3 from CAS 589-34-4 |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| prefLabel | 1 | bootstrap_labels | Bootstrapped prefLabel from legacy name field |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['589-34-4']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_143848']; candidate_pubchem_cids=[11507, 11509, 638046]; selected_pubchem_cids=[11507]; formula_similarity_expected=[]; pubchem_selection_rule=curated_cas_then_formula_similarity_then_prefer_chebi_aligned_when_unambiguous_else_keep_all_cas_matches; single_cas_commonchem_link=yes |
| skos_definition | 1 | enrich_references | Merged ChEBI/PubChem definitions into skos:definition |
| synonyms | 1 | bootstrap_labels | Removed legacy synonyms field in favor of structured labels |
| types | 1 | link_flows_to_their_substance | the substance's answer, copied onto its flow |
| unit_iri | 1 | unit_normalization | Unit IRI set from normalization of 'kg' |
Where several steps wrote one field, the last one won — and the log below shows the sequence.
Changes
20| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 11,675 | bootstrap_labels | prefLabel | — | [{"@value":"3-methylhexane","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","prov:wasAttributedTo":… | Bootstrapped prefLabel from legacy name field |
| 11,676 | bootstrap_labels | name | 3-methylhexane | — | Purged legacy name field to enforce prefLabel usage |
| 11,677 | bootstrap_labels | synonyms | ["3-HEXANONE","3-Oxohexane","AC1L1XIG","AC1Q2UFE","Aethylpropylketon","Ethyl n-propyl ketone","Ethyl propyl ketone","H0… | [] | Removed legacy synonyms field in favor of structured labels |
| 45,270 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Water","water_body":"Surface water"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to fresh water |
| 45,271 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-wate-suwa | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to fresh water |
| 217,211 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 226,945 | ec_cross_check | ec_numbers | [] | ["209-643-3"] | Resolved from EC-inventory: 209-643-3 from CAS 589-34-4 |
| 238,296 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C7H16"],"a… | Added ChEBI/PubChem properties (chebi_ids=1, pubchem_cids=1) |
| 238,297 | enrich_references | skos_definition | — | [{"@value":"An alkane that is hexane substituted by a methyl group at position 3.","@language":"en","provenance":{"prov… | Merged ChEBI/PubChem definitions into skos:definition |
| 238,298 | enrich_references | references | [] | [{"@id":"agr:IND605432606","provenance":{"prov:wasGeneratedBy":"enrich_references.chebi_xrefs","prov:wasAttributedTo":"… | Added references with provenance; cas_numbers=['589-34-4']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_143848']; candidate_pubchem_cids=[11507, 11509, 638046]; selected_pubchem_cids=[11507]; formula_similarity_expected=[]; pubchem_selection_rule=curated_cas_then_formula_similarity_then_prefer_chebi_aligned_when_unambiguous_else_keep_all_cas_matches; single_cas_commonchem_link=yes |
| 251,511 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C7H16"],"a… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C7H16"],"a… | rdkit_pre_consensus from 'CCCC(C)CC'; added: monoisotopic_mass |
| 256,001 | chebi_altlabels | altLabel | [] | [{"@value":"2-ethylpentane","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttributedTo":"… | Added 1 ChEBI synonym(s) as altLabel from 1 linked ChEBI record(s) |
| 262,135 | consensus_match | altLabel | [{"@value":"2-ethylpentane","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttributedTo":"… | [{"@value":"2-ethylpentane","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttributedTo":"… | group_key=3-methylhexane||dimension=Environmental > media=Ground > geography=Agricultural; cas=589-34-4; added Common Chemistry CAS names as altLabel: (±)-3-Methylhexane, Hexane, 3-methyl-, NSC 73937; object_uuid=fo-ffc4ba40ffd8d2a6 |
| 262,136 | consensus_match | cas_match_labels | — | {"589-34-4":"exactMatch"} | group_key=3-methylhexane||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'589-34-4': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-ffc4ba40ffd8d2a6: {'589-34-4': 'exactMatch'} |
| 276,694 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C7H16"],"a… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C7H16"],"a… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from '3-methylhexane' |
| 283,322 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C7H16"],"a… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C7H16"],"a… | rdkit_post_consensus from 'CCCC(C)CC'; confirmed: smiles_string, inchi2d_string, inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass |
| 289,663 | strip_catalogue_altlabels | altLabel | [{"@value":"2-ethylpentane","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttributedTo":"… | [{"@value":"2-ethylpentane","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttributedTo":"… | Removed 1 catalogue altLabel value(s): 'NSC 73937' (registry code) |
| 303,661 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/0d7a6204-6556-… | associations resolved on the elementary layer |
| 391,049 | normalise_property_values | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C7H16"],"a… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C7H16"],"a… | typed the way the ontology types it |
| 398,917 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/NeutralMolecule"] | the substance's answer, copied onto its flow |
PROV-O trail
20 activitiesOne activity per change: which version of the flow it consumed, and which it produced. The values are on the change with the same number — stored once, not twice.
| Activity | Field | Agent | Used | Generated |
|---|---|---|---|---|
| ef:activity/change/20260821T1554374006150000/11675 | prefLabel | ef:agent/bootstrap_labels | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v0 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v1 |
| ef:activity/change/20260821T1554374006150000/11676 | name | ef:agent/bootstrap_labels | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v1 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v2 |
| ef:activity/change/20260821T1554374006150000/11677 | synonyms | ef:agent/bootstrap_labels | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v2 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v3 |
| ef:activity/change/20260821T1554374006150000/45270 | context | ef:agent/default_context_mapping | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v3 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v4 |
| ef:activity/change/20260821T1554374006150000/45271 | context_iri | ef:agent/default_context_mapping | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v4 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v5 |
| ef:activity/change/20260821T1554374006150000/217211 | unit_iri | ef:agent/unit_normalization | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v5 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v6 |
| ef:activity/change/20260821T1554374006150000/226945 | ec_numbers | ef:agent/ec_cross_check | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v6 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v7 |
| ef:activity/change/20260821T1554374006150000/238296 | properties | ef:agent/enrich_references | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v7 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v8 |
| ef:activity/change/20260821T1554374006150000/238297 | skos_definition | ef:agent/enrich_references | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v8 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v9 |
| ef:activity/change/20260821T1554374006150000/238298 | references | ef:agent/enrich_references | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v9 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v10 |
| ef:activity/change/20260821T1554374006150000/251511 | properties | ef:agent/rdkit_pre_consensus | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v10 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v11 |
| ef:activity/change/20260821T1554374006150000/256001 | altLabel | ef:agent/chebi_altlabels | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v11 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v12 |
| ef:activity/change/20260821T1554374006150000/262135 | altLabel | ef:agent/consensus_match | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v12 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v13 |
| ef:activity/change/20260821T1554374006150000/262136 | cas_match_labels | ef:agent/consensus_match | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v13 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v14 |
| ef:activity/change/20260821T1554374006150000/276694 | properties | ef:agent/opsin_iupac | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v14 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v15 |
| ef:activity/change/20260821T1554374006150000/283322 | properties | ef:agent/rdkit_post_consensus | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v15 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v16 |
| ef:activity/change/20260821T1554374006150000/289663 | altLabel | ef:agent/strip_catalogue_altlabels | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v16 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v17 |
| ef:activity/change/20260821T1554374006150000/303661 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v17 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v18 |
| ef:activity/change/20260821T1554374006150000/391049 | properties | ef:agent/normalise_property_values | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v18 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v19 |
| ef:activity/change/20260821T1554374006150000/398917 | types | ef:agent/link_flows_to_their_substance | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v19 | ef:flow/0d7a6204-6556-11dd-ad8b-0800200c9a66/v20 |