{"id":"W4248519179","doi":"10.26434/chemrxiv.8345594","title":"Step-by-Step Real Time Monitoring of a Catalytic Amination Reaction","year":2019,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria","funders":"","keywords":"Amination; Triple quadrupole mass spectrometer; Reagent; Catalysis; Selected reaction monitoring; Catalytic cycle; Mass spectrometry; Combinatorial chemistry; Chemistry; Reaction conditions; Process engineering; Computer science; Organic chemistry; Engineering; Chromatography","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001308917,0.0002542045,0.00036328,0.00009481823,0.00003805251,0.00003138855,0.0003792144,0.000479929,0.0004597996],"category_scores_gemma":[0.00003049334,0.0002876408,0.0001545482,0.0001409065,0.00003933788,0.00005397566,0.0002562913,0.0004994319,0.00007036896],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003415705,"about_ca_system_score_gemma":0.00006104444,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002419179,"about_ca_topic_score_gemma":6.145262e-7,"domain_scores_codex":[0.9986159,0.000007752945,0.0003991978,0.0005015564,0.0002730243,0.0002025634],"domain_scores_gemma":[0.9982611,0.00005840613,0.0005047505,0.0009899014,0.0001254167,0.00006045932],"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":[0.000009054349,0.0001254744,0.001953992,0.0008095846,0.00005512984,6.355645e-7,0.00002524157,0.000003594974,0.9893496,0.0002786046,0.005342771,0.002046315],"study_design_scores_gemma":[0.0001555114,0.00001191894,0.000760201,0.0002914593,0.00008569639,0.000002636843,0.000042789,0.001060044,0.9916148,0.0002786093,0.005394436,0.000301915],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7770682,0.0001697726,0.001476684,0.0001390812,0.0001671022,0.0004231444,0.00007630908,0.0005543986,0.2199253],"genre_scores_gemma":[0.9844402,0.0003360433,0.003644589,0.000001764322,0.0002594472,0.000172489,0.0006764755,0.00005435988,0.01041462],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2095107,"threshold_uncertainty_score":0.9999576,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01360781379668283,"score_gpt":0.2694634970362123,"score_spread":0.2558556832395295,"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."}}