{"id":"W2510566339","doi":"10.1007/s13361-016-1468-z","title":"Collision-Induced Dissociation of Electrosprayed NaCl Clusters: Using Molecular Dynamics Simulations to Visualize Reaction Cascades in the Gas Phase","year":2016,"lang":"en","type":"article","venue":"Journal of the American Society for Mass Spectrometry","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Dissociation (chemistry); Fragmentation (computing); Molecular dynamics; Cluster (spacecraft); Collision-induced dissociation; Electrospray ionization; Ion; Chemical physics; Ionization; Mass spectrometry; Mass spectrum; Analytical Chemistry (journal); Tandem mass spectrometry; Computational chemistry; Physical chemistry; Chromatography","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":[0.0002831357,0.0005528664,0.0004845991,0.0003465535,0.0004809776,0.0006208772,0.0007039601,0.0008075325,0.001043126],"category_scores_gemma":[0.0006316069,0.0003074287,0.0004538504,0.000353886,0.0004329122,0.0006467085,0.000350375,0.0006851285,0.0001326826],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001290805,"about_ca_system_score_gemma":0.001035689,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01171443,"about_ca_topic_score_gemma":0.006602682,"domain_scores_codex":[0.999928,0.00001304972,0.000003906022,0.00001298071,0.00002307424,0.00001896477],"domain_scores_gemma":[0.9998065,0.00008773686,0.00002654245,0.00001003818,0.00002886062,0.00004030685],"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":[0.0002563211,0.0001810437,0.005071282,0.00007328219,0.00009995542,0.000246022,0.0001927064,0.9654081,0.02143135,0.003892975,0.0003609701,0.002785893],"study_design_scores_gemma":[0.00002856349,0.00003351518,0.0005488203,0.000003696039,0.000005247969,0.000009524618,0.00001911945,0.9968071,0.001945571,0.0003330942,0.0002585737,0.000007241671],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.987548,0.0002033576,0.008674863,0.0001907226,0.00002192541,0.00006050689,0.0003158297,0.0001249911,0.002859932],"genre_scores_gemma":[0.987512,0.0003153111,0.01069781,0.00006509624,0.000008416943,0.0001044846,0.0004868743,0.00004847091,0.0007616472],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01171443,"threshold_uncertainty_score":0.02329248,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01761993123678086,"score_gpt":0.3405553608343009,"score_spread":0.32293542959752,"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."}}