{"id":"W4402574661","doi":"10.1021/jacs.4c05760","title":"Uncovering the Pathway of Serine Octamer Magic Number Cluster Formation during Electrospray Ionization: Experiments and Simulations","year":2024,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Histone octamer; Electrospray ionization; Ionization; Magic number (chemistry); Cluster (spacecraft); Serine; Electrospray; Chemical physics; Mass spectrometry; Computational chemistry; Chromatography; Ion; Biochemistry; Electronic structure; Organic chemistry; Nucleosome; Enzyme","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":[0.0004927663,0.0006699683,0.0005823017,0.000536608,0.0008558884,0.0007477639,0.0009906136,0.001293113,0.002282534],"category_scores_gemma":[0.001085116,0.0004164211,0.0006104064,0.0004458124,0.0008889413,0.0009765737,0.0005790982,0.0008388307,0.0002186568],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001250313,"about_ca_system_score_gemma":0.001235869,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01314786,"about_ca_topic_score_gemma":0.006560034,"domain_scores_codex":[0.9998673,0.00002896722,0.000005417776,0.00001874721,0.00002950448,0.00004998055],"domain_scores_gemma":[0.999613,0.0001661925,0.00004139234,0.00002843996,0.0000701169,0.00008101892],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002201209,0.0001570035,0.004293552,0.0001295296,0.00005273493,0.000352741,0.000237681,0.9721296,0.006207703,0.01251647,0.001405259,0.002297655],"study_design_scores_gemma":[0.00004277868,0.00003489397,0.0005100585,0.000008347848,0.000008026899,0.00001086655,0.00003931726,0.9964259,0.0009239631,0.001574666,0.0004112446,0.000009933095],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9721451,0.0003801062,0.01329925,0.0005737978,0.00004655887,0.0001349605,0.0008558115,0.0002292053,0.01233512],"genre_scores_gemma":[0.9906887,0.0004298972,0.006582183,0.0001068221,0.00001645473,0.0001963999,0.0006320574,0.00007572423,0.001271787],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01314786,"threshold_uncertainty_score":0.02614266,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006624694076570245,"score_gpt":0.2638158829782701,"score_spread":0.2571911889016999,"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."}}