{"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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0008112935,0.000239689,0.0004438097,0.0003957989,0.0001440216,0.00008755286,0.0006703035,0.00005009856,0.001057093],"category_scores_gemma":[0.0001884337,0.0001736031,0.0002583609,0.001144231,0.0002973632,0.0001529269,0.0001524476,0.0008265115,0.0000224514],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008014272,"about_ca_system_score_gemma":0.0000547745,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002760308,"about_ca_topic_score_gemma":0.000002377631,"domain_scores_codex":[0.9979835,0.0002089382,0.000834603,0.0002616308,0.0004145618,0.0002967967],"domain_scores_gemma":[0.9979954,0.0004287445,0.0008006857,0.0004375744,0.000188648,0.0001489965],"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":[0.0004339014,0.0001558841,0.001134683,0.00004648593,0.0003600963,0.0002853127,0.0001703985,0.00006206325,0.9881841,0.007144253,0.0008702772,0.001152552],"study_design_scores_gemma":[0.003928782,0.0002820978,0.01533228,0.0003458335,0.0002540505,0.0004703492,0.0005716353,0.0007245933,0.9504635,0.01371764,0.01346373,0.0004454653],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9772164,0.0001804781,0.001812165,0.001883549,0.00007764105,0.0002114364,0.00009463265,0.0001070923,0.01841658],"genre_scores_gemma":[0.9926127,0.000364901,0.006204149,0.00004872751,0.0002432181,0.00001224725,0.00002595928,0.00005778276,0.0004303065],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03772055,"threshold_uncertainty_score":0.9998561,"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."}}