Caffeine
Everything that changed this flow. Back to the flow
9daae6ac-7638-47d0-a5a4-c48663541b14
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 5036' (registry code) |
| prefLabel | 2 | bootstrap_labels, normalize_name_case | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| cas_match_labels | 1 | consensus_match | group_key=caffeine||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'58-08-2': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-f3bfe295dc2d4b03: {'58-08-2': '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 |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['58-08-2']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_27732']; candidate_pubchem_cids=[2519, 64119, 71304169]; selected_pubchem_cids=[2519]; 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 |
| roles | 1 | link_flows_to_their_substance | the substance's answer, copied onto its flow |
| 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
21| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 22,135 | bootstrap_labels | prefLabel | — | [{"@value":"caffeine","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","prov:wasAttributedTo":"conse… | Bootstrapped prefLabel from legacy name field |
| 22,136 | bootstrap_labels | name | caffeine | — | Purged legacy name field to enforce prefLabel usage |
| 22,137 | bootstrap_labels | synonyms | ["1,3,7-Trimethyl-2,6-dioxopurine","1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione","1,3,7-Trimethylpurine-2,6-dione",… | [] | Removed legacy synonyms field in favor of structured labels |
| 143,596 | 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) |
| 143,597 | 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) |
| 220,402 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 226,086 | normalize_name_case | prefLabel | [{"@value":"caffeine","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","prov:wasAttributedTo":"conse… | [{"@value":"Caffeine","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","prov:wasAttributedTo":"conse… | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| 247,278 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H10N4O2"… | Added ChEBI/PubChem properties (chebi_ids=1, pubchem_cids=1) |
| 247,279 | enrich_references | skos_definition | — | [{"@value":"A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloi… | Merged ChEBI/PubChem definitions into skos:definition |
| 247,280 | enrich_references | references | [] | [{"@id":"drugcentral:463","provenance":{"prov:wasGeneratedBy":"enrich_references.chebi_xrefs","prov:wasAttributedTo":"c… | Added references with provenance; cas_numbers=['58-08-2']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_27732']; candidate_pubchem_cids=[2519, 64119, 71304169]; selected_pubchem_cids=[2519]; 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 |
| 254,114 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H10N4O2"… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H10N4O2"… | rdkit_pre_consensus from 'CN1C=NC2=C1C(=O)N(C(=O)N2C)C'; added: monoisotopic_mass |
| 257,173 | chebi_altlabels | altLabel | [] | [{"@value":"1,3,7-Trimethylxanthine","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttrib… | Added 19 ChEBI synonym(s) as altLabel from 1 linked ChEBI record(s) |
| 264,745 | consensus_match | altLabel | [{"@value":"1,3,7-Trimethylxanthine","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttrib… | [{"@value":"1,3,7-Trimethylxanthine","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttrib… | group_key=caffeine||dimension=Environmental > media=Water > water_body=Unknown; cas=58-08-2; added Common Chemistry CAS names as altLabel: 1,3,7-Trimethyl-2,3,6,7-tetrahydro-1<em>H</em>-purine-2,6-dione, 1,3,7-Trimethyl-3,7-dihydro-purine-2,6-dione, 1,3,7-Trimethyl-7<em>H</em>-purine-2,6-dione, 1<em>H</em>-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, 3,7-Dihydro-1,3,7-trimethyl-1<em>H</em>-purine-2,6-dione, Alert-Pep, Asia migrine, Cafalgine, Caffedrine, Caffein, Cafipel, DHCplus, Dasin, Diurex, Durvitan, MeSH ID: D002110, Midron extra, Miudol, NSC 5036, New Cetamol, No-Doz, Palergot-C, Phensal, Refresh'n, Shape Plus, Stay Alert, Stim, Synalgos, Tri-Aqua, Vivarin, Wigraine; object_uuid=fo-f3bfe295dc2d4b03 |
| 264,746 | consensus_match | cas_match_labels | — | {"58-08-2":"exactMatch"} | group_key=caffeine||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'58-08-2': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-f3bfe295dc2d4b03: {'58-08-2': 'exactMatch'} |
| 279,317 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H10N4O2"… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H10N4O2"… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from 'Caffeine' |
| 286,188 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H10N4O2"… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H10N4O2"… | rdkit_post_consensus from 'Cn1c(=O)c2c(ncn2C)n(C)c1=O'; confirmed: smiles_string, inchi2d_string, inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass |
| 291,570 | strip_catalogue_altlabels | altLabel | [{"@value":"1,3,7-Trimethylxanthine","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttrib… | [{"@value":"1,3,7-Trimethylxanthine","@language":"en","source":{"prov:wasGeneratedBy":"chebi_altlabels","prov:wasAttrib… | Removed 1 catalogue altLabel value(s): 'NSC 5036' (registry code) |
| 352,800 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/9daae6ac-7638-… | associations resolved on the elementary layer |
| 393,708 | normalise_property_values | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H10N4O2"… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H10N4O2"… | typed the way the ontology types it |
| 402,854 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/NeutralMolecule"] | the substance's answer, copied onto its flow |
| 402,855 | link_flows_to_their_substance | roles | — | [{"@id":"http://purl.obolibrary.org/obo/CHEBI_78298","rdfs:label":"environmental contaminant","http://www.w3.org/2004/0… | the substance's answer, copied onto its flow |
PROV-O trail
21 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/20260821T1554374006150000/22135 | prefLabel | ef:agent/bootstrap_labels | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v0 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v1 |
| ef:activity/change/20260821T1554374006150000/22136 | name | ef:agent/bootstrap_labels | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v1 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v2 |
| ef:activity/change/20260821T1554374006150000/22137 | synonyms | ef:agent/bootstrap_labels | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v2 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v3 |
| ef:activity/change/20260821T1554374006150000/143596 | context | ef:agent/default_context_mapping | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v3 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v4 |
| ef:activity/change/20260821T1554374006150000/143597 | context_iri | ef:agent/default_context_mapping | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v4 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v5 |
| ef:activity/change/20260821T1554374006150000/220402 | unit_iri | ef:agent/unit_normalization | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v5 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v6 |
| ef:activity/change/20260821T1554374006150000/226086 | prefLabel | ef:agent/normalize_name_case | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v6 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v7 |
| ef:activity/change/20260821T1554374006150000/247278 | properties | ef:agent/enrich_references | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v7 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v8 |
| ef:activity/change/20260821T1554374006150000/247279 | skos_definition | ef:agent/enrich_references | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v8 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v9 |
| ef:activity/change/20260821T1554374006150000/247280 | references | ef:agent/enrich_references | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v9 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v10 |
| ef:activity/change/20260821T1554374006150000/254114 | properties | ef:agent/rdkit_pre_consensus | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v10 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v11 |
| ef:activity/change/20260821T1554374006150000/257173 | altLabel | ef:agent/chebi_altlabels | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v11 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v12 |
| ef:activity/change/20260821T1554374006150000/264745 | altLabel | ef:agent/consensus_match | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v12 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v13 |
| ef:activity/change/20260821T1554374006150000/264746 | cas_match_labels | ef:agent/consensus_match | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v13 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v14 |
| ef:activity/change/20260821T1554374006150000/279317 | properties | ef:agent/opsin_iupac | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v14 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v15 |
| ef:activity/change/20260821T1554374006150000/286188 | properties | ef:agent/rdkit_post_consensus | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v15 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v16 |
| ef:activity/change/20260821T1554374006150000/291570 | altLabel | ef:agent/strip_catalogue_altlabels | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v16 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v17 |
| ef:activity/change/20260821T1554374006150000/352800 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v17 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v18 |
| ef:activity/change/20260821T1554374006150000/393708 | properties | ef:agent/normalise_property_values | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v18 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v19 |
| ef:activity/change/20260821T1554374006150000/402854 | types | ef:agent/link_flows_to_their_substance | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v19 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v20 |
| ef:activity/change/20260821T1554374006150000/402855 | roles | ef:agent/link_flows_to_their_substance | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v20 | ef:flow/9daae6ac-7638-47d0-a5a4-c48663541b14/v21 |