{"id":"W4388768439","doi":"10.1177/14690667231214672","title":"Intramolecular interactions and the neutral loss of ammonia from collisionally activated, protonated ω-aminoalkyl-3-hydroxyfurazans","year":2023,"lang":"en","type":"article","venue":"European Journal of Mass Spectrometry","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada; Università degli Studi di Torino; Compute Canada","keywords":"Chemistry; Protonation; Fragmentation (computing); Intramolecular force; Nucleophile; Photochemistry; Medicinal chemistry; Electrospray ionization; Alkyl; Computational chemistry; Stereochemistry; Ion; 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":[0.0001460265,0.0002124202,0.000104996,0.0000834958,0.0001097123,0.0001536138,0.0003629726,0.0002615265,0.00126542],"category_scores_gemma":[0.0002015234,0.0001035774,0.0001249721,0.0000731269,0.0002171741,0.0002789252,0.0001512734,0.0002214265,0.0001745452],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003050745,"about_ca_system_score_gemma":0.00015932,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008314121,"about_ca_topic_score_gemma":0.0009528138,"domain_scores_codex":[0.9999218,0.000009079127,0.000001929395,0.00001610546,0.00002736336,0.00002365208],"domain_scores_gemma":[0.999936,0.00002537766,0.00002234566,0.000002780329,0.000007967406,0.000005588817],"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":[0.000481073,0.00003020494,0.00164342,0.0001693211,0.00002376092,0.000381413,0.00009041694,0.004147995,0.9868636,0.000813116,0.0001052629,0.005250385],"study_design_scores_gemma":[0.0000449567,0.0005354954,0.00503944,0.00001224447,0.00001690666,0.0002716198,0.0001058788,0.02393567,0.9684072,0.0004155901,0.00120257,0.00001265619],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9970064,0.0003242665,0.001456739,0.0000271411,0.000005322142,0.000006598307,0.00005883762,0.00001787915,0.001096747],"genre_scores_gemma":[0.9987275,0.0001440259,0.0005982557,0.00001208787,0.000001788297,0.000005082501,0.00006906446,0.000003603604,0.0004386198],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00126542,"threshold_uncertainty_score":0.004233181,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008935845112100826,"score_gpt":0.239323655113495,"score_spread":0.2303878100013941,"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."}}