artifacts/summary/dataset_audit.json

{
  "n_rows": 3776,
  "columns": [
    "record_index",
    "SMILES",
    "Lab",
    "RT",
    "canonical_smiles_isomeric",
    "canonical_smiles_nonisomeric",
    "inchi_key_full",
    "inchi_key_connectivity",
    "structure_group",
    "scaffold_group",
    "scaffold_component_group",
    "fragment_count",
    "formal_charge",
    "has_explicit_stereo"
  ],
  "n_laboratories": 23,
  "laboratory_counts": {
    "Aarhus": 179,
    "Academy of Forensic Science": 186,
    "Adelaide": 177,
    "Australian Racing Forensic Laboratory": 90,
    "CFSRE": 575,
    "ChemCentre": 138,
    "Copenhagen": 292,
    "Estonian Forensic Science Institute": 72,
    "Finnish Customs Laboratory": 114,
    "Ghent University": 63,
    "IUPA, UJI I (E)": 77,
    "King's College Hospital": 106,
    "LADR": 69,
    "Labor Krone": 50,
    "Mainz": 487,
    "Odense": 43,
    "San Francisco OCME": 466,
    "The University of Queensland": 41,
    "Trondheim": 41,
    "University Hospital of Northern Norway": 42,
    "University of Athens": 227,
    "Victorian Institute of Forensic Medicine": 193,
    "Zurich Institute of Forensic Medicine": 48
  },
  "unique_smiles_as_supplied": 1361,
  "unique_canonical_isomeric_smiles": 1361,
  "unique_canonical_nonisomeric_smiles": 1361,
  "unique_full_inchi_keys": 1357,
  "unique_connectivity_blocks": 1357,
  "unique_raw_murcko_scaffold_groups": 350,
  "unique_identity_safe_scaffold_components": 348,
  "graph_conversion_failures_in_provided_csv": 0,
  "upstream_curation_removals": "not inferable without the pre-curation export",
  "identity_policy": {
    "outer_group_key": "InChIKey connectivity block",
    "fallback": "canonical non-isomeric SMILES when InChI generation fails",
    "salt_handling": "no fragment removal or parent selection; fragment_count is recorded",
    "stereochemistry_handling": "full identity is recorded; connectivity grouping conservatively co-groups stereoisomers",
    "tautomer_handling": "no explicit tautomer canonicalizer; InChI connectivity grouping supplies the conservative boundary",
    "protonation_handling": "no neutralization; supplied formal charge and full structure remain recorded"
  },
  "fragment_count_distribution": {
    "1": 3776
  },
  "formal_charge_distribution": {
    "0": 3776
  },
  "rows_with_explicit_stereo": 0,
  "labs_per_structure_distribution": {
    "1": 540,
    "2": 283,
    "3": 192,
    "4": 104,
    "5": 67,
    "6": 51,
    "7": 47,
    "8": 22,
    "9": 18,
    "10": 16,
    "11": 10,
    "12": 5,
    "13": 1,
    "14": 1
  },
  "structures_seen_in_multiple_labs": 817,
  "rows_in_multi_lab_structures": 3235,
  "exact_duplicate_extra_rows": 3,
  "structure_lab_duplicate_extra_rows": 13,
  "structure_lab_groups_with_conflicting_rt": 10
}