3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione
Everything that changed this flow. Back to the flow
9ab076ad-19ed-4475-b209-202c72c9081d
By field
12 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 5 | enrich_references, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus, withhold_ambiguous_mass | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 2 candidate structures, so no one mass describes it |
| altLabel | 2 | consensus_match, dedupe_altlabels | Deduplicated altLabel values and removed entries matching prefLabel |
| cas_match_labels | 1 | consensus_match | group_key=3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione||dimension=Environmental > media=Air > strata=Long-term; group_sources=[]; cas_sources={'247089-62-9': []}; assigned CAS labels from group consensus; object_uuid=fo-23bea637dd69af4e: {'247089-62-9': '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 water, unspecified (long-term) |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified (long-term) |
| 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=['247089-62-9']; matched_chebi_ids=[]; candidate_pubchem_cids=[135565960]; selected_pubchem_cids=[135565960]; 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 |
| 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
17| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 12,764 | bootstrap_labels | prefLabel | — | [{"@value":"3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione","@language":"en","source"… | Bootstrapped prefLabel from legacy name field |
| 12,765 | bootstrap_labels | name | 3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione | — | Purged legacy name field to enforce prefLabel usage |
| 141,708 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Water","water_body":"Long-term"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified (long-term) |
| 141,709 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-wate-lote | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified (long-term) |
| 217,561 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 239,301 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C54H84N2O2… | Added ChEBI/PubChem properties (chebi_ids=0, pubchem_cids=1) |
| 239,302 | enrich_references | skos_definition | — | [] | Merged ChEBI/PubChem definitions into skos:definition |
| 239,303 | enrich_references | references | [] | [{"@id":"http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.797.232D","provenance":{"prov:wasGeneratedBy":"enrich_refer… | Added references with provenance; cas_numbers=['247089-62-9']; matched_chebi_ids=[]; candidate_pubchem_cids=[135565960]; selected_pubchem_cids=[135565960]; 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 |
| 251,802 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C54H84N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C54H84N2O2… | rdkit_pre_consensus from 'CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=C(C=C4)SCCCCCCCCCCCCCCCCCC'; added: molecular_mass, monoisotopic_mass |
| 261,639 | consensus_match | altLabel | [] | [{"@value":"2,5-Dihydro-3,6-bis[4-(octadecylthio)phenyl]pyrrolo[3,4-<em>c</em>]pyrrole-1,4-dione","@language":"en","sou… | group_key=3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione||dimension=Environmental > media=Air > strata=Long-term; cas=247089-62-9; added Common Chemistry CAS names as altLabel: 2,5-Dihydro-3,6-bis[4-(octadecylthio)phenyl]pyrrolo[3,4-<em>c</em>]pyrrole-1,4-dione, Pyrrolo[3,4-<em>c</em>]pyrrole-1,4-dione, 2,5-dihydro-3,6-bis[4-(octadecylthio)phenyl]-; object_uuid=fo-23bea637dd69af4e |
| 261,640 | consensus_match | cas_match_labels | — | {"247089-62-9":"exactMatch"} | group_key=3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione||dimension=Environmental > media=Air > strata=Long-term; group_sources=[]; cas_sources={'247089-62-9': []}; assigned CAS labels from group consensus; object_uuid=fo-23bea637dd69af4e: {'247089-62-9': 'exactMatch'} |
| 276,989 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C54H84N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C54H84N2O2… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from '3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione' |
| 283,641 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C54H84N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C54H84N2O2… | rdkit_post_consensus from 'CCCCCCCCCCCCCCCCCCSc1ccc(C2=C3C(=O)NC(c4ccc(SCCCCCCCCCCCCCCCCCC)cc4)=C3C(=O)N2)cc1'; added: inchi2d_key_string; confirmed: smiles_string, inchi2d_string, molecular_formula, molecular_mass, monoisotopic_mass |
| 287,001 | withhold_ambiguous_mass | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C54H84N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C54H84N2O2… | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 2 candidate structures, so no one mass describes it |
| 292,647 | dedupe_altlabels | altLabel | [{"@value":"2,5-Dihydro-3,6-bis[4-(octadecylthio)phenyl]pyrrolo[3,4-<em>c</em>]pyrrole-1,4-dione","@language":"en","sou… | [{"@value":"2,5-Dihydro-3,6-bis[4-(octadecylthio)phenyl]pyrrolo[3,4-c]pyrrole-1,4-dione","@language":"en","source":{"pr… | Deduplicated altLabel values and removed entries matching prefLabel |
| 351,853 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/9ab076ad-19ed-… | associations resolved on the elementary layer |
| 399,334 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/NeutralMolecule"] | the substance's answer, copied onto its flow |
PROV-O trail
17 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/20260821T1122181958110000/12764 | prefLabel | ef:agent/bootstrap_labels | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v0 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v1 |
| ef:activity/change/20260821T1122181958110000/12765 | name | ef:agent/bootstrap_labels | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v1 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v2 |
| ef:activity/change/20260821T1122181958110000/141708 | context | ef:agent/default_context_mapping | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v2 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v3 |
| ef:activity/change/20260821T1122181958110000/141709 | context_iri | ef:agent/default_context_mapping | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v3 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v4 |
| ef:activity/change/20260821T1122181958110000/217561 | unit_iri | ef:agent/unit_normalization | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v4 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v5 |
| ef:activity/change/20260821T1122181958110000/239301 | properties | ef:agent/enrich_references | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v5 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v6 |
| ef:activity/change/20260821T1122181958110000/239302 | skos_definition | ef:agent/enrich_references | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v6 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v7 |
| ef:activity/change/20260821T1122181958110000/239303 | references | ef:agent/enrich_references | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v7 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v8 |
| ef:activity/change/20260821T1122181958110000/251802 | properties | ef:agent/rdkit_pre_consensus | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v8 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v9 |
| ef:activity/change/20260821T1122181958110000/261639 | altLabel | ef:agent/consensus_match | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v9 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v10 |
| ef:activity/change/20260821T1122181958110000/261640 | cas_match_labels | ef:agent/consensus_match | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v10 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v11 |
| ef:activity/change/20260821T1122181958110000/276989 | properties | ef:agent/opsin_iupac | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v11 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v12 |
| ef:activity/change/20260821T1122181958110000/283641 | properties | ef:agent/rdkit_post_consensus | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v12 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v13 |
| ef:activity/change/20260821T1122181958110000/287001 | properties | ef:agent/withhold_ambiguous_mass | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v13 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v14 |
| ef:activity/change/20260821T1122181958110000/292647 | altLabel | ef:agent/dedupe_altlabels | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v14 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v15 |
| ef:activity/change/20260821T1122181958110000/351853 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v15 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v16 |
| ef:activity/change/20260821T1122181958110000/399334 | types | ef:agent/link_flows_to_their_substance | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v16 | ef:flow/9ab076ad-19ed-4475-b209-202c72c9081d/v17 |