{"id":"W4408202797","doi":"10.1021/jasms.5c00007","title":"Structural Characterization of Dimeric Perfluoroalkyl Carboxylic Acid Using Experimental and Theoretical Ion Mobility Spectrometry Analyses","year":2025,"lang":"en","type":"article","venue":"Journal of the American Society for Mass Spectrometry","topic":"Per- and polyfluoroalkyl substances research","field":"Environmental Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"IONICS Mass Spectrometry (Canada)","funders":"National Institute of Environmental Health Sciences; Fonds Wetenschappelijk Onderzoek; Fonds De La Recherche Scientifique - FNRS; U.S. Environmental Protection Agency","keywords":"Chemistry; Ion-mobility spectrometry; Conformational isomerism; Dimer; Electrospray ionization; Mass spectrometry; Ion; Alkyl; Electrospray; Computational chemistry; Crystallography; Molecule; Chromatography; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0005805843,0.000503217,0.0002727856,0.0008577728,0.0004785506,0.0003509919,0.0006237655,0.0005064795,0.002481556],"category_scores_gemma":[0.001149925,0.0001685116,0.0006171027,0.0008344353,0.0004247289,0.0005802576,0.0003384553,0.0004755013,0.0005180859],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000569165,"about_ca_system_score_gemma":0.0004578518,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002608601,"about_ca_topic_score_gemma":0.002334328,"domain_scores_codex":[0.999699,0.00002965106,0.00001637829,0.00008783526,0.0001289052,0.00003824692],"domain_scores_gemma":[0.9995994,0.00007405967,0.00009927978,0.0000291616,0.0001585996,0.00003953723],"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":[0.0005931362,0.0001484226,0.01408332,0.0004240494,0.00009710138,0.0005671695,0.0003946733,0.01004455,0.9551397,0.001680118,0.000491043,0.01633671],"study_design_scores_gemma":[0.0000516346,0.000965922,0.02714476,0.00006619898,0.0001266333,0.000991475,0.0008607112,0.0910122,0.86844,0.001442628,0.008782291,0.0001155015],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9724495,0.002047959,0.02084164,0.0001440472,0.00003091733,0.00007800024,0.001344072,0.0001401933,0.002923608],"genre_scores_gemma":[0.977769,0.001460478,0.01765209,0.00008677674,0.00001536265,0.00007699249,0.00170813,0.000046155,0.001184994],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002608601,"threshold_uncertainty_score":0.008301616,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02031095629877922,"score_gpt":0.3328510576218559,"score_spread":0.3125401013230767,"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."}}