Sodium 3-sulfanylpropane-1-sulfonate
Everything that changed this flow. Back to the flow
d533cba8-ea3d-4538-b521-8c3d5d111507
By field
13 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, strip_catalogue_altlabels | Removed 1 catalogue altLabel value(s): 'Asta 7100' (grade 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=sodium3-sulfanylpropane-1-sulfonate||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory', 'pubchem']; cas_sources={'17636-10-1': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-1f96e593b3f85e57: {'17636-10-1': '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 air > Emissions to lower stratosphere and upper troposphere |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['17636-10-1']; matched_chebi_ids=[]; candidate_pubchem_cids=[67880, 264384, 23672317, 45051753]; selected_pubchem_cids=[45051753]; 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
19| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 9,964 | bootstrap_labels | prefLabel | — | [{"@value":"sodium 3-sulfanylpropane-1-sulfonate","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","… | Bootstrapped prefLabel from legacy name field |
| 9,965 | bootstrap_labels | name | sodium 3-sulfanylpropane-1-sulfonate | — | Purged legacy name field to enforce prefLabel usage |
| 9,966 | bootstrap_labels | synonyms | ["organic","sodium3-mercaptopropanesulphonate"] | [] | Removed legacy synonyms field in favor of structured labels |
| 176,084 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Air","strata":"Aircraft cruise height"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| 176,085 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-air-aicrhe | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| 216,649 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 223,426 | normalize_name_case | prefLabel | [{"@value":"sodium 3-sulfanylpropane-1-sulfonate","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","… | [{"@value":"Sodium 3-sulfanylpropane-1-sulfonate","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap_labels","… | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| 236,695 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C3H8NaO3S2… | Added ChEBI/PubChem properties (chebi_ids=0, pubchem_cids=1) |
| 236,696 | enrich_references | skos_definition | — | [] | Merged ChEBI/PubChem definitions into skos:definition |
| 236,697 | enrich_references | references | [] | [{"@id":"https://commonchemistry.cas.org/detail?cas_rn=17636-10-1","provenance":{"prov:wasGeneratedBy":"enrich_referenc… | Added references with provenance; cas_numbers=['17636-10-1']; matched_chebi_ids=[]; candidate_pubchem_cids=[67880, 264384, 23672317, 45051753]; selected_pubchem_cids=[45051753]; 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 |
| 251,053 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C3H8NaO3S2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C3H8NaO3S2… | rdkit_pre_consensus from 'C(CS)CS(=O)(=O)O.[Na]'; added: molecular_mass, monoisotopic_mass |
| 271,773 | consensus_match | altLabel | [] | [{"@value":"1-Propanesulfonic acid, 3-mercapto-, monosodium salt","@language":"en","source":{"prov:wasGeneratedBy":"con… | group_key=sodium3-sulfanylpropane-1-sulfonate||dimension=Environmental > media=Water > water_body=Surface water; cas=17636-10-1; added Common Chemistry CAS names as altLabel: 1-Propanesulfonic acid, 3-mercapto-, monosodium salt, 1-Propanesulfonic acid, 3-mercapto-, sodium salt, 1-Propanesulfonic acid, 3-mercapto-, sodium salt (1:1), 3-Mercapto-1-propanesulfonic acid monosodium salt, 3-Mercapto-propylsulfonate sodium salt, 3-Mercaptopropanesulfonic acid, sodium salt, Asta 7100, MPS, Sodium 3-mercapto-1-propanesulfonate, Sodium 3-mercaptopropanesulfonate, Sodium 3-mercaptopropylsulfonate, Sodium γ-mercaptopropanesulfonate; object_uuid=fo-1f96e593b3f85e57 |
| 271,774 | consensus_match | cas_match_labels | — | {"17636-10-1":"exactMatch"} | group_key=sodium3-sulfanylpropane-1-sulfonate||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory', 'pubchem']; cas_sources={'17636-10-1': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-1f96e593b3f85e57: {'17636-10-1': 'exactMatch'} |
| 276,239 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C3H8NaO3S2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C3H8NaO3S2… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from 'Sodium 3-sulfanylpropane-1-sulfonate' |
| 282,825 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C3H8NaO3S2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C3H7NaO3S2… | rdkit_post_consensus from 'O=S(=O)([O-])CCCS.[Na+]'; added: inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass; confirmed: smiles_string, inchi2d_string |
| 286,927 | withhold_ambiguous_mass | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C3H7NaO3S2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C3H7NaO3S2… | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 2 candidate structures, so no one mass describes it |
| 289,340 | strip_catalogue_altlabels | altLabel | [{"@value":"1-Propanesulfonic acid, 3-mercapto-, monosodium salt","@language":"en","source":{"prov:wasGeneratedBy":"con… | [{"@value":"1-Propanesulfonic acid, 3-mercapto-, monosodium salt","@language":"en","source":{"prov:wasGeneratedBy":"con… | Removed 1 catalogue altLabel value(s): 'Asta 7100' (grade code) |
| 369,066 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/d533cba8-ea3d-… | associations resolved on the elementary layer |
| 398,253 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/ChemicalSalt"] | the substance's answer, copied onto its flow |
PROV-O trail
19 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/20260821T1554374006150000/9964 | prefLabel | ef:agent/bootstrap_labels | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v0 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v1 |
| ef:activity/change/20260821T1554374006150000/9965 | name | ef:agent/bootstrap_labels | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v1 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v2 |
| ef:activity/change/20260821T1554374006150000/9966 | synonyms | ef:agent/bootstrap_labels | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v2 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v3 |
| ef:activity/change/20260821T1554374006150000/176084 | context | ef:agent/default_context_mapping | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v3 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v4 |
| ef:activity/change/20260821T1554374006150000/176085 | context_iri | ef:agent/default_context_mapping | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v4 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v5 |
| ef:activity/change/20260821T1554374006150000/216649 | unit_iri | ef:agent/unit_normalization | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v5 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v6 |
| ef:activity/change/20260821T1554374006150000/223426 | prefLabel | ef:agent/normalize_name_case | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v6 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v7 |
| ef:activity/change/20260821T1554374006150000/236695 | properties | ef:agent/enrich_references | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v7 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v8 |
| ef:activity/change/20260821T1554374006150000/236696 | skos_definition | ef:agent/enrich_references | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v8 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v9 |
| ef:activity/change/20260821T1554374006150000/236697 | references | ef:agent/enrich_references | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v9 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v10 |
| ef:activity/change/20260821T1554374006150000/251053 | properties | ef:agent/rdkit_pre_consensus | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v10 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v11 |
| ef:activity/change/20260821T1554374006150000/271773 | altLabel | ef:agent/consensus_match | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v11 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v12 |
| ef:activity/change/20260821T1554374006150000/271774 | cas_match_labels | ef:agent/consensus_match | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v12 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v13 |
| ef:activity/change/20260821T1554374006150000/276239 | properties | ef:agent/opsin_iupac | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v13 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v14 |
| ef:activity/change/20260821T1554374006150000/282825 | properties | ef:agent/rdkit_post_consensus | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v14 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v15 |
| ef:activity/change/20260821T1554374006150000/286927 | properties | ef:agent/withhold_ambiguous_mass | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v15 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v16 |
| ef:activity/change/20260821T1554374006150000/289340 | altLabel | ef:agent/strip_catalogue_altlabels | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v16 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v17 |
| ef:activity/change/20260821T1554374006150000/369066 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v17 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v18 |
| ef:activity/change/20260821T1554374006150000/398253 | types | ef:agent/link_flows_to_their_substance | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v18 | ef:flow/d533cba8-ea3d-4538-b521-8c3d5d111507/v19 |