{"id":"W3194304407","doi":"10.1021/acs.inorgchem.1c01175","title":"H<sub>4</sub>HBEDpa: Octadentate Chelate after A. E. Martell","year":2021,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Radioactive element chemistry and processing","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia; TRIUMF","funders":"Canadian Institutes of Health Research; Natural Sciences and Engineering Research Council of Canada; Mitacs","keywords":"Chemistry; Chelation; Density functional theory; Potentiometric titration; Ligand (biochemistry); Metal; Metal ions in aqueous solution; Ion; Titration; Crystallography; Conformational isomerism; Physical chemistry; Inorganic chemistry; Computational chemistry; Molecule; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002472602,0.0004366013,0.0002864163,0.0001783761,0.000322764,0.0003045796,0.0002912081,0.0003615258,0.00306238],"category_scores_gemma":[0.000189664,0.0001443083,0.0002061279,0.0001659837,0.0004071772,0.0003873247,0.0003777072,0.001030524,0.001766459],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000423849,"about_ca_system_score_gemma":0.0002117912,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000894046,"about_ca_topic_score_gemma":0.000577968,"domain_scores_codex":[0.9998891,0.00002109762,0.000003993289,0.00003276801,0.00003735478,0.00001565836],"domain_scores_gemma":[0.9999321,0.000009465155,0.0000071091,0.000004251857,0.00003281917,0.00001431833],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0009302074,0.0001464017,0.0005498288,0.0009191625,0.00006352281,0.0005301107,0.000263818,0.00237906,0.7886461,0.02271073,0.03778753,0.1450735],"study_design_scores_gemma":[0.00004038517,0.0006390636,0.0007748623,0.00005764774,0.00002591636,0.000580988,0.00006478982,0.002967601,0.6738741,0.001757538,0.3191735,0.00004367553],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5560663,0.1733099,0.1388403,0.02114464,0.02255497,0.0004834907,0.0009520142,0.003129496,0.08351883],"genre_scores_gemma":[0.7484575,0.03935506,0.02430961,0.004975613,0.001722163,0.0002410002,0.0005169932,0.000581814,0.1798403],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00306238,"threshold_uncertainty_score":0.01024467,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006105937062755687,"score_gpt":0.2087993841119133,"score_spread":0.2026934470491576,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}