{"id":"W3142986659","doi":"10.1002/mrc.5156","title":"Detection, discrimination and quantification of amphetamine, cathinone and <i>nor</i> ‐ephedrine regioisomers using benchtop <sup>1</sup> H and <sup>19</sup> F nuclear magnetic resonance spectroscopy","year":2021,"lang":"en","type":"article","venue":"Magnetic Resonance in Chemistry","topic":"Forensic Toxicology and Drug Analysis","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Biotechnology and Biological Sciences Research Council; Natural Sciences and Engineering Research Council of Canada; Manchester Metropolitan University","keywords":"Cathinone; Chemistry; Structural isomer; Ephedrine; Designer drug; Nuclear magnetic resonance spectroscopy; Mass spectrometry; Quantitative analysis (chemistry); Analytical Chemistry (journal); Chromatography; Amphetamine; Nuclear magnetic resonance; Drug; Stereochemistry; Psychology","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0005228106,0.0003422826,0.0005206757,0.0001100484,0.0002720125,0.00004138989,0.000160038,0.000497772,0.0003546237],"category_scores_gemma":[0.0003493627,0.000383221,0.0000672122,0.0005644825,0.001108157,0.0001455067,0.0001465932,0.0006558004,0.000003173024],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009151508,"about_ca_system_score_gemma":0.00009658765,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001672502,"about_ca_topic_score_gemma":0.0001001312,"domain_scores_codex":[0.9975959,0.0002547761,0.0006546829,0.0008205044,0.0002165741,0.000457581],"domain_scores_gemma":[0.9987213,0.0003214031,0.0002105208,0.0003918162,0.0001502252,0.0002047038],"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":[0.0007723108,0.0005942139,0.07698397,0.001093035,0.00006113897,0.0002003972,0.004876376,0.002423358,0.761705,0.0003681418,0.0006503722,0.1502717],"study_design_scores_gemma":[0.006616005,0.0005219049,0.1013944,0.0003539782,0.0009099915,0.001019928,0.005638965,0.3894772,0.4324032,0.001605947,0.05874077,0.001317774],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9453202,0.0529011,0.00006358372,0.0007146052,0.00005856586,0.0002170018,0.00005379091,0.00003517161,0.0006359672],"genre_scores_gemma":[0.986896,0.009727798,0.001685639,0.0003030635,0.000099613,0.00002735053,0.00003529364,0.00003373884,0.001191533],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3870538,"threshold_uncertainty_score":0.999862,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03244631638317894,"score_gpt":0.3252948537506754,"score_spread":0.2928485373674964,"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."}}