{"id":"W2586517262","doi":"10.1021/acs.energyfuels.6b03029","title":"Interactions of Polyaromatic Compounds. Part 1: Nanoaggregation Probed by Electrospray Ionization Mass Spectrometry and Molecular Dynamics Simulation","year":2017,"lang":"en","type":"article","venue":"Energy & Fuels","topic":"Petroleum Processing and Analysis","field":"Chemistry","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"China Scholarship Council; Tianjin University; Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China","keywords":"Chemistry; Asphaltene; Steric effects; Electrospray ionization; Perylene; Mass spectrometry; Molecular dynamics; Phenanthrene; Toluene; Pyrene; Solvation; Solvent; Molecule; Computational chemistry; Organic 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":[0.0001186825,0.0003064297,0.0002127141,0.0001751129,0.0002045783,0.0002324436,0.0002493397,0.0003206934,0.001246941],"category_scores_gemma":[0.0001724477,0.0001262284,0.0002898993,0.0002354838,0.0002018831,0.0003568621,0.0001530382,0.0004395969,0.0001825831],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004928709,"about_ca_system_score_gemma":0.0002195779,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001467664,"about_ca_topic_score_gemma":0.00114038,"domain_scores_codex":[0.9999316,0.000005542265,0.000004543352,0.00002003879,0.00002721489,0.0000111867],"domain_scores_gemma":[0.9999341,0.00002152646,0.0000159788,0.000004880848,0.00001167479,0.00001181659],"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":[0.0001576215,0.0001605645,0.002390257,0.0001170657,0.00004953374,0.000114979,0.00008250897,0.04935671,0.9414092,0.001123391,0.0002529418,0.004785294],"study_design_scores_gemma":[0.00004572768,0.0003121405,0.008151794,0.000007959606,0.00002965941,0.00005341638,0.0000470676,0.5144211,0.4747171,0.0004378892,0.001750296,0.00002596753],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9927898,0.0003025477,0.005092586,0.0000596044,0.00001681019,0.00002857446,0.0003131425,0.00006879555,0.001328163],"genre_scores_gemma":[0.993064,0.0004053758,0.004990259,0.00003547922,0.000006907291,0.00009135411,0.000582826,0.00002100964,0.0008029075],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001467664,"threshold_uncertainty_score":0.004171371,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005799988157497964,"score_gpt":0.2385683264808749,"score_spread":0.232768338323377,"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."}}