{"id":"W4410130711","doi":"10.1021/acs.energyfuels.5c01369","title":"Infrared Spectra of Methane Gas Hydrates from First-Principles","year":2025,"lang":"en","type":"article","venue":"Energy & Fuels","topic":"Methane Hydrates and Related Phenomena","field":"Environmental Science","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Fonds de recherche du Québec – Nature et technologies; Alliance de recherche numérique du Canada","keywords":"Methane; Clathrate hydrate; Infrared; Infrared spectroscopy; Spectral line; Chemistry; Methane gas; Environmental chemistry; Environmental science; Hydrate; Organic chemistry; Physics; Optics","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":[0.0004692307,0.0005388945,0.0005604658,0.0004426681,0.0006173271,0.0005906989,0.0009330541,0.001057208,0.002318706],"category_scores_gemma":[0.000643924,0.0004215293,0.0009996126,0.0004366317,0.0005845794,0.0005494163,0.0003882467,0.000731111,0.00040004],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001056569,"about_ca_system_score_gemma":0.0009984937,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00506239,"about_ca_topic_score_gemma":0.005050838,"domain_scores_codex":[0.9997848,0.00003260926,0.000004867663,0.00001674307,0.0001280347,0.00003298424],"domain_scores_gemma":[0.9997758,0.0001017222,0.00001633088,0.00002787828,0.00006442097,0.00001373167],"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":[0.00008391628,0.0001035541,0.000969914,0.0001992853,0.00003776377,0.0001675477,0.0001157221,0.9701949,0.01465854,0.007577569,0.0009871427,0.00490411],"study_design_scores_gemma":[0.00001618585,0.00003240687,0.0003936095,0.000008722324,0.000004056335,0.00001317679,0.00002331899,0.9964179,0.001520288,0.001149462,0.0004111262,0.000009682248],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8633042,0.0009126734,0.08924458,0.0006770373,0.0001365443,0.0002056932,0.001924703,0.0006370636,0.04295753],"genre_scores_gemma":[0.9560159,0.000512054,0.03645574,0.0001664425,0.00001985299,0.0002653022,0.001702585,0.0001603219,0.004701922],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00506239,"threshold_uncertainty_score":0.01006585,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00984957639392821,"score_gpt":0.2117975013187985,"score_spread":0.2019479249248702,"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."}}