{"meta":{"page":1,"per_page":50,"max_per_page":100,"total":547,"total_is_capped":false,"direct_labels_cover":0,"predictions_cover":547,"direct_label_status":"direct model label, unvalidated","prediction_status":"machine_predicted_unvalidated (Codex and Gemma teacher distillation)","score_status":"score_only:v0-immature-baseline (scores rank; they never assert a category)","snapshot":{"source":"OpenAlex, pinned release, all 482 partitions","release":"2026-06-24","frame_built":"2026-07-12","author_layer_release":"2026-06-26"},"query_hash":"af1626e60518","filters":{"topic":"Molecular spectroscopy and chirality"}},"results":[{"id":"W2164325425","doi":"10.1063/1.1436466","title":"Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules","year":2002,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":423,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Time-dependent density functional theory; Density functional theory; Yield (engineering); Excitation; Cyclohexanone; Spectral line; Circular dichroism; Molecule; Molecular physics; Chemistry; Computation; Computational chemistry; Vibrational circular dichroism; Physics; Quantum mechanics; Crystallography; Thermodynamics; Mathematics; Algorithm; Organic chemistry","authors":[{"name":"Jochen Autschbach","is_ca":true},{"name":"Tom Ziegler","is_ca":true},{"name":"S. J. A. van Gisbergen","is_ca":false},{"name":"Evert Jan Baerends","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01282912491222824,"gpt":0.1921360600618936,"spread":0.1793069351496653,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005767692,0.0006187022,0.0004150751,0.000775378,0.0005483444,0.0005425078,0.0009132109,0.0007307815,0.004132472],"category_scores_gemma":[0.001157932,0.000258574,0.000519317,0.0006951854,0.0005122435,0.0006708848,0.0003786193,0.0008113335,0.0006152504],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008035704,"about_ca_system_score_gemma":0.0006888821,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0023306,"about_ca_topic_score_gemma":0.001802376,"domain_scores_codex":[0.999823,0.00004330176,0.000005945064,0.00001003336,0.00009736878,0.00002027748],"domain_scores_gemma":[0.9996579,0.0001503153,0.00002259723,0.00003341384,0.0001111871,0.00002455253],"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":[0.0000924762,0.0001134283,0.001022708,0.0005720669,0.00005227931,0.0002463639,0.0001634892,0.8851619,0.02645545,0.06046027,0.002195769,0.02346368],"study_design_scores_gemma":[0.00001527124,0.00002142211,0.0002360488,0.00001648824,0.000006425063,0.00003278056,0.00001563526,0.9878984,0.004140962,0.00664166,0.000962013,0.00001285035],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4247005,0.001758118,0.4930913,0.0008960657,0.0002002453,0.0003543525,0.001590802,0.001718941,0.07568973],"genre_scores_gemma":[0.8722697,0.0008654993,0.121801,0.0001575076,0.0000345102,0.0003865377,0.001143856,0.000381849,0.002959605],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004132472,"threshold_uncertainty_score":0.01382452,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1983104636","doi":"10.1021/cr990359+","title":"Measuring Aromaticity by NMR","year":2001,"lang":"en","type":"review","venue":"Chemical Reviews","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":295,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Victoria","funders":"Natural Sciences and Engineering Research Council of Canada; University of Victoria","keywords":"Chemistry; Aromaticity; Computational chemistry; Organic chemistry; Molecule","authors":[{"name":"Reginald H. Mitchell","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.1084607257487508,"gpt":0.3484117865587143,"spread":0.2399510608099635,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001005395,0.00203382,0.002019205,0.001945451,0.0004097162,0.0007660306,0.001362165,0.001157575,0.00281797],"category_scores_gemma":[0.00077356,0.000681895,0.0003667304,0.001869469,0.001247284,0.002256375,0.0008766547,0.001769761,0.004146754],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008397823,"about_ca_system_score_gemma":0.0007413406,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008813244,"about_ca_topic_score_gemma":0.001503622,"domain_scores_codex":[0.9997192,0.00004266,0.00002042922,0.00006943195,0.0001194974,0.00002882273],"domain_scores_gemma":[0.9996399,0.0001422396,0.00003903551,0.00002777594,0.0001199504,0.00003097862],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0001064888,0.0001262401,0.00009030562,0.006182706,0.00004497397,0.0001344465,0.00003733411,0.0006320006,0.04726108,0.006492131,0.03680422,0.902088],"study_design_scores_gemma":[0.00003291672,0.0001706183,0.0004159912,0.000628491,0.000119073,0.0009798846,0.00003642938,0.0005246433,0.04488828,0.004303675,0.947845,0.00005494868],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.0007209211,0.9814163,0.008435531,0.0005812456,0.001598092,0.00003877393,0.00006521419,0.0001242687,0.007019714],"genre_scores_gemma":[0.002947519,0.9834785,0.004022805,0.0007093623,0.001001787,0.00005653957,0.0001144008,0.00001435257,0.007654631],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.00281797,"threshold_uncertainty_score":0.009427011,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2088113445","doi":"10.1002/chem.200501589","title":"Pauli Repulsions Exist Only in the Eye of the Beholder","year":2006,"lang":"en","type":"letter","venue":"Chemistry - A European Journal","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":260,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"","keywords":"Rebuttal; Observable; Pauli exclusion principle; Theoretical physics; Virial theorem; Physics; Feynman diagram; Quantum mechanics; Quantum; Statistical physics; Classical mechanics; Mathematics; Mathematical physics; Law","authors":[{"name":"Richard F. W. Bader","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01414777827577796,"gpt":0.2352523078464404,"spread":0.2211045295706624,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001817652,0.0003064443,0.000637075,0.0001962485,0.002992086,0.002068612,0.0008079915,0.0116099,0.004053887],"category_scores_gemma":[0.008379994,0.0002619277,0.0002998326,0.0001704744,0.005456076,0.003372305,0.001352784,0.0165583,0.004177034],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001501187,"about_ca_system_score_gemma":0.000901272,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005869754,"about_ca_topic_score_gemma":0.001322614,"domain_scores_codex":[0.9987908,0.0002340887,0.00007231534,0.0002310261,0.000529269,0.0001425925],"domain_scores_gemma":[0.9978264,0.001313702,0.0001628749,0.0002178975,0.0002848773,0.0001942854],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001531514,0.00004245551,0.0004149804,0.0001253672,0.00002400682,0.002408816,0.00100425,0.0001344682,0.002904159,0.3043739,0.6483938,0.04002059],"study_design_scores_gemma":[0.00008882878,0.00007443593,0.0004139071,0.00008035948,0.000012741,0.002095466,0.0006516348,0.0005240936,0.00215904,0.2655987,0.7282558,0.00004501302],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"commentary","genre_gemma":"commentary","genre_scores_codex":[0.003580095,0.002859651,0.00320336,0.9527274,0.009840403,0.00001328988,0.00003178431,0.0001006967,0.0276432],"genre_scores_gemma":[0.1731205,0.004856333,0.003542335,0.7409401,0.01899258,0.00006197755,0.00005035141,0.0001177481,0.05831809],"genre_candidate":"commentary","genre_consensus":"commentary","teacher_disagreement_score":0.0116099,"threshold_uncertainty_score":0.01356161,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2563237063","doi":"10.1038/s41567-017-0038-z","title":"Photoexcitation circular dichroism in chiral molecules","year":2018,"lang":"en","type":"article","venue":"Nature Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":219,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Institut National de la Recherche Scientifique","funders":"Agence Nationale de la Recherche","keywords":"Photoexcitation; Circular dichroism; Physics; Circular polarization; Excitation; Molecular physics; Vibrational circular dichroism; Dichroism; Excited state; Atomic physics; Optics; Chemistry; Crystallography; Quantum mechanics; Magnetic field","authors":[{"name":"Samuel Beaulieu","is_ca":true},{"name":"Antoine Comby","is_ca":false},{"name":"D. Descamps","is_ca":false},{"name":"B. Fabre","is_ca":false},{"name":"Gustavo A. García","is_ca":false},{"name":"Romain Géneaux","is_ca":false},{"name":"Alex G. Harvey","is_ca":false},{"name":"François Légaré","is_ca":true},{"name":"Zdeněk Mašín","is_ca":false},{"name":"Laurent Nahon","is_ca":false},{"name":"Andrés F. Ordóñez","is_ca":false},{"name":"S. Petit","is_ca":false},{"name":"B. Pons","is_ca":false},{"name":"Y. Mairesse","is_ca":false},{"name":"Olga Smirnova","is_ca":false},{"name":"Valérie Blanchet","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005457811366930998,"gpt":0.2673998990410413,"spread":0.2619420876741103,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002738676,0.0002021545,0.0001453105,0.0004541929,0.0005856292,0.0005595645,0.0004240959,0.0003413339,0.006046759],"category_scores_gemma":[0.0005780207,0.0002344284,0.0001167459,0.0003234276,0.001025828,0.0004765638,0.0005541111,0.000690475,0.0004877332],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005266633,"about_ca_system_score_gemma":0.0002080667,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002768053,"about_ca_topic_score_gemma":0.0004912487,"domain_scores_codex":[0.9998418,0.00002692372,0.00000347987,0.00004020884,0.00004148117,0.00004614259],"domain_scores_gemma":[0.9996911,0.0001490362,0.00005579815,0.00004143364,0.00002078842,0.00004186819],"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":[0.0006654629,0.0001547554,0.001731297,0.0002255995,0.00001894321,0.0006214691,0.0005650306,0.001924064,0.9449079,0.03307806,0.001251241,0.01485616],"study_design_scores_gemma":[0.00009560295,0.0001564534,0.005745126,0.00002486784,0.00001711975,0.0004453948,0.0001924718,0.009545633,0.9742389,0.005444392,0.004055828,0.00003827378],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9748803,0.0005002916,0.004327851,0.0006285424,0.00006024546,0.000011171,0.00006413236,0.0001044255,0.0194231],"genre_scores_gemma":[0.9964959,0.0001748976,0.0005627745,0.00009663481,0.00001388821,0.000006931017,0.00003498983,0.00001660766,0.00259741],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006046759,"threshold_uncertainty_score":0.02022845,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2028603044","doi":"10.1063/1.1477925","title":"Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules","year":2002,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":195,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Steacie Institute for Molecular Sciences; University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Density functional theory; Computation; Hybrid functional; Work (physics); Optical rotation; Set (abstract data type); Basis (linear algebra); Molecule; Quality (philosophy); Computational chemistry; Standard deviation; Rotation (mathematics); Optical density; Statistical physics; Algorithm; Mathematics; Materials science; Physics; Computer science; Chemistry; Thermodynamics; Optics; Quantum mechanics; Geometry; Statistics","authors":[{"name":"Jochen Autschbach","is_ca":true},{"name":"Serguei Patchkovskii","is_ca":true},{"name":"Tom Ziegler","is_ca":true},{"name":"S. J. A. van Gisbergen","is_ca":false},{"name":"Evert Jan Baerends","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01632086340680022,"gpt":0.2055530374837527,"spread":0.1892321740769525,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005126665,0.0005418308,0.0003712787,0.000873158,0.0003435508,0.0003710206,0.0007063473,0.0005021309,0.004216403],"category_scores_gemma":[0.001132525,0.0002182849,0.0005312514,0.0007500581,0.0004033541,0.0005856878,0.0003005759,0.0006399043,0.0007363075],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004949251,"about_ca_system_score_gemma":0.0005927114,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001257111,"about_ca_topic_score_gemma":0.001261295,"domain_scores_codex":[0.9998215,0.00004712797,0.000007950206,0.00001018095,0.00009431021,0.00001891186],"domain_scores_gemma":[0.9996861,0.0001676351,0.00002461951,0.00003344877,0.00007525995,0.00001279581],"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":[0.0002466906,0.0001635449,0.001539232,0.00189377,0.00009784377,0.0004415643,0.0002726036,0.6907075,0.1200697,0.09590025,0.004625556,0.08404177],"study_design_scores_gemma":[0.00003834462,0.0000807623,0.0008192435,0.00004703829,0.00001726855,0.00008439185,0.00003903704,0.9593452,0.02373022,0.01219422,0.003566749,0.00003742859],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3795341,0.003449828,0.5489078,0.0008088339,0.0002083012,0.0003802265,0.002152142,0.002187556,0.06237131],"genre_scores_gemma":[0.859455,0.00166906,0.1324547,0.0001156395,0.00004111595,0.0003923639,0.001463956,0.000366639,0.004041434],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004216403,"threshold_uncertainty_score":0.01410526,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2046490939","doi":"10.1039/c2np20104f","title":"Using NMR to identify and characterize natural products","year":2013,"lang":"en","type":"review","venue":"Natural Product Reports","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":187,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"","keywords":"Natural (archaeology); Computational biology; Chemistry; Biology; Paleontology","authors":[{"name":"Rosemary C. Breton","is_ca":true},{"name":"William F. Reynolds","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.05572445987610037,"gpt":0.3752470080675203,"spread":0.31952254819142,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007162406,0.0009295403,0.0009424938,0.002955572,0.0002771441,0.0008841863,0.0006047869,0.0008227681,0.002473282],"category_scores_gemma":[0.0005949433,0.000343456,0.0004468241,0.001930554,0.0005385467,0.001366329,0.0006425814,0.001225502,0.002994917],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004326513,"about_ca_system_score_gemma":0.0005787861,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008379655,"about_ca_topic_score_gemma":0.001422005,"domain_scores_codex":[0.9996852,0.00003934337,0.00002277797,0.0000680373,0.00015368,0.00003096602],"domain_scores_gemma":[0.9997815,0.00008975324,0.00003044082,0.00001128121,0.00007187817,0.00001521088],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00005628611,0.0001044321,0.0003326242,0.01308669,0.00008480973,0.0004021958,0.00009371749,0.0006071591,0.05125353,0.004079071,0.009669523,0.9202299],"study_design_scores_gemma":[0.00001668008,0.0002271999,0.001364077,0.001698778,0.0001094647,0.002394656,0.0001173227,0.0003407382,0.03509622,0.002477132,0.9560976,0.00006024375],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.001741481,0.9882882,0.002639688,0.0002604641,0.0002445976,0.00002308739,0.00007811889,0.00003840462,0.006685975],"genre_scores_gemma":[0.005755362,0.9891433,0.002103016,0.000207953,0.0001516865,0.00002339735,0.00009114273,0.000006013768,0.002518161],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.002955572,"threshold_uncertainty_score":0.008274019,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2004362149","doi":"10.1039/c3sc53416b","title":"The Houk–List transition states for organocatalytic mechanisms revisited","year":2014,"lang":"en","type":"article","venue":"Chemical Science","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":186,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Kensington Health","funders":"Engineering and Physical Sciences Research Council; Agence Nationale de la Recherche","keywords":"Stereoselectivity; Variety (cybernetics); Aldol reaction; Intermolecular force; Chemistry; Computer science; Catalysis; Organic chemistry; Molecule; Artificial intelligence","authors":[{"name":"Alan Armstrong","is_ca":true},{"name":"Roberto A. Boto","is_ca":false},{"name":"Paul Dingwall","is_ca":true},{"name":"Julia Contreras‐García","is_ca":false},{"name":"M J Harvey","is_ca":false},{"name":"Nicholas Mason","is_ca":true},{"name":"Henry S. Rzepa","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005091128774179839,"gpt":0.2412360014187901,"spread":0.2361448726446102,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009178538,0.000631162,0.0009623707,0.0008514577,0.0009430755,0.002065539,0.002465232,0.002178138,0.007091145],"category_scores_gemma":[0.001576301,0.0003720103,0.0007537629,0.0009549709,0.00221492,0.005358188,0.00131413,0.003291028,0.001679863],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001552667,"about_ca_system_score_gemma":0.001216128,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001100311,"about_ca_topic_score_gemma":0.001072952,"domain_scores_codex":[0.999782,0.00004636263,0.000009179497,0.00003162365,0.00008537604,0.00004551205],"domain_scores_gemma":[0.9996679,0.0001603178,0.0000267752,0.00006384677,0.00004366558,0.00003758283],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00005307771,0.00002321334,0.00008888234,0.0001291127,0.000008910126,0.00007853285,0.0000928398,0.01967069,0.002206197,0.9672798,0.001548042,0.00882074],"study_design_scores_gemma":[0.00002798924,0.00004761021,0.00006021566,0.00003914199,0.000009810792,0.00006633666,0.00007577958,0.1093963,0.001790038,0.8813445,0.007105455,0.00003689984],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1411055,0.01529311,0.7194029,0.01829327,0.001755885,0.0001607398,0.0007694229,0.001445131,0.101774],"genre_scores_gemma":[0.8961336,0.01208237,0.07485287,0.001258884,0.0003335914,0.0003770402,0.0002554313,0.0003664866,0.01433962],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.007091145,"threshold_uncertainty_score":0.02372223,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1992387414","doi":"10.1063/1.4790598","title":"Density functionals for static, dynamical, and strong correlation","year":2013,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":177,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Killam Trusts","keywords":"Homogeneous space; Correlation; Computation; Benchmark (surveying); Space (punctuation); Physics; Statistical physics; Work (physics); Spin (aerodynamics); Parameter space; Mathematics; Quantum mechanics; Geometry; Computer science; Algorithm","authors":[{"name":"Axel D. Becke","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.0106976160344244,"gpt":0.2478342992056229,"spread":0.2371366831711985,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001952577,0.0006124207,0.0007608348,0.0007280227,0.0007562249,0.0007127703,0.001646422,0.0007911952,0.002343433],"category_scores_gemma":[0.002411731,0.0001847564,0.0006838034,0.0008428443,0.0007166403,0.001330728,0.001097828,0.00100376,0.0005958453],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008144935,"about_ca_system_score_gemma":0.001280162,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002645871,"about_ca_topic_score_gemma":0.003380342,"domain_scores_codex":[0.999207,0.0003449386,0.00004071751,0.00003700826,0.0003047959,0.00006555965],"domain_scores_gemma":[0.9990128,0.0002914031,0.00004498237,0.0003415908,0.0002577894,0.0000512664],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00006094738,0.0000794214,0.0005721505,0.0002820466,0.00005708863,0.0002025893,0.0000858629,0.1833696,0.004155651,0.7837271,0.003674271,0.02373335],"study_design_scores_gemma":[0.00002710059,0.00004662812,0.0002752743,0.00002969743,0.00001291282,0.00007984015,0.00003231021,0.8836187,0.001975696,0.1105268,0.003345995,0.00002919216],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1937696,0.002531534,0.7484311,0.001380926,0.0004336888,0.0002180624,0.0008845461,0.0008250217,0.05152548],"genre_scores_gemma":[0.8156084,0.001031319,0.1713182,0.0005672852,0.0001915475,0.0004425319,0.00111073,0.0004616397,0.009268325],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002645871,"threshold_uncertainty_score":0.01032633,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2031376945","doi":"10.1063/1.1473811","title":"A general framework for discrete variable representation basis sets","year":2002,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":146,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Université de Montréal","funders":"Alexander von Humboldt-Stiftung; National Science Foundation","keywords":"Biorthogonal system; Basis (linear algebra); Convergence (economics); Basis function; Representation (politics); Projection (relational algebra); Applied mathematics; Variable (mathematics); Mathematics; Semiclassical physics; Exponential function; Computer science; Mathematical analysis; Algorithm; Physics","authors":[{"name":"Robert G. Littlejohn","is_ca":false},{"name":"Matthew Cargo","is_ca":false},{"name":"Tucker Carrington","is_ca":true},{"name":"Kevin Mitchell","is_ca":false},{"name":"Bill Poirier","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02333012320644712,"gpt":0.2993361927147869,"spread":0.2760060695083398,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003242329,0.0008416437,0.001121225,0.002175894,0.001721691,0.00348719,0.003277552,0.001809853,0.006751433],"category_scores_gemma":[0.00337716,0.0006496112,0.001540882,0.00224921,0.002698046,0.003293131,0.00256239,0.004258673,0.00240699],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001628839,"about_ca_system_score_gemma":0.001855644,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001307886,"about_ca_topic_score_gemma":0.001092492,"domain_scores_codex":[0.9984248,0.0006311863,0.0001114373,0.0001730292,0.0005226174,0.0001370556],"domain_scores_gemma":[0.9989424,0.000388791,0.00005501468,0.0003031946,0.0002330167,0.00007752056],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.000001259666,0.000002609851,0.000007439554,0.00001349457,0.00000141962,0.00001099963,0.00001617742,0.00155386,0.000176431,0.9959637,0.0003258353,0.001926703],"study_design_scores_gemma":[0.000006713994,0.0000128431,0.00002520161,0.00004331007,0.000003278155,0.00009141283,0.0000218009,0.04606454,0.000338028,0.931528,0.02184894,0.00001586302],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.001656526,0.0007587802,0.980958,0.000619758,0.0001992884,0.00006225568,0.0001288577,0.0001148846,0.01550156],"genre_scores_gemma":[0.06156515,0.002081028,0.9228185,0.0005653881,0.0004111642,0.0007301734,0.0003210789,0.0002208442,0.01128662],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.006751433,"threshold_uncertainty_score":0.02258587,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2042935274","doi":"10.1039/b703368k","title":"Chirality transfer through hydrogen-bonding: Experimental and ab initio analyses of vibrational circular dichroism spectra of methyl lactate in water","year":2007,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":141,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Vibrational circular dichroism; Hydrogen bond; Chemistry; Polarizable continuum model; Molecule; Chirality (physics); Population; Circular dichroism; Spectral line; Ab initio; Infrared spectroscopy; Computational chemistry; Crystallography; Solvation; Organic chemistry","authors":[{"name":"Martin Losada","is_ca":true},{"name":"Yunjie Xu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.03015303828529832,"gpt":0.3231539031657574,"spread":0.2930008648804591,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002562372,0.0003368003,0.0001978979,0.0001403607,0.0002622936,0.0001917707,0.0004821229,0.0002607429,0.001072927],"category_scores_gemma":[0.0005152004,0.0001928072,0.0001618051,0.0002522158,0.0004011031,0.0004331304,0.0002494993,0.0002545563,0.0001006023],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002827295,"about_ca_system_score_gemma":0.0001736984,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001405002,"about_ca_topic_score_gemma":0.00136712,"domain_scores_codex":[0.9998991,0.00001969847,0.000002948003,0.00001825632,0.0000407362,0.00001914816],"domain_scores_gemma":[0.9998678,0.00006689199,0.00002184039,0.00001187331,0.00002237321,0.000009203392],"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":[0.0005035354,0.000191791,0.006297171,0.0006269218,0.00003016148,0.0002573853,0.0004130258,0.08989643,0.8792764,0.005468232,0.0003148647,0.01672405],"study_design_scores_gemma":[0.00008628928,0.0005631713,0.0057477,0.00003153694,0.00002762815,0.00007062042,0.0002784074,0.4226618,0.5679991,0.001239509,0.001257578,0.000036665],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9945325,0.0002579126,0.003555104,0.00003033936,0.000005685346,0.0000124509,0.00006861137,0.00002854469,0.001508893],"genre_scores_gemma":[0.9971846,0.000242151,0.002340415,0.000008110605,0.000002828929,0.0000155195,0.0000640664,0.000007502843,0.000134818],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001405002,"threshold_uncertainty_score":0.003589272,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2058083573","doi":"10.1021/ol006366y","title":"Chiral Discrimination in Hydrogen-Bonded [7]Helicenes","year":2000,"lang":"en","type":"article","venue":"Organic Letters","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":134,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"","keywords":"Chemistry; Hydrogen bond; Solid-state; Hydrogen; Stereochemistry; Molecule; Crystallography; Topology (electrical circuits); Organic chemistry; Combinatorics; Physical chemistry","authors":[{"name":"Elisa Murguly","is_ca":true},{"name":"Robert McDonald","is_ca":true},{"name":"Neil R. Branda","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005990083016541217,"gpt":0.220838116794543,"spread":0.2148480337780018,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002190215,0.0002098671,0.000141227,0.0001265553,0.0002054489,0.0003141117,0.0001605838,0.00025085,0.001076102],"category_scores_gemma":[0.0003273099,0.0001208587,0.00007503475,0.000104555,0.0002120759,0.000339661,0.0001325269,0.0002347315,0.0001985127],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001682295,"about_ca_system_score_gemma":0.0001108934,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003308241,"about_ca_topic_score_gemma":0.000690891,"domain_scores_codex":[0.9998457,0.00005113982,0.000009412402,0.00002969132,0.00003082384,0.00003315565],"domain_scores_gemma":[0.9998817,0.00002152392,0.00003905694,0.00001611001,0.00002109198,0.00002043757],"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":[0.000112038,0.00002447286,0.0002363202,0.00003039151,0.000006382727,0.0001329469,0.00007006657,0.00052838,0.9944319,0.002014611,0.00007409932,0.002338341],"study_design_scores_gemma":[0.00002125637,0.0002471646,0.0005574418,0.000007123328,0.000007737862,0.0001748309,0.00002395016,0.0009622618,0.9941182,0.0002784093,0.003588281,0.00001334873],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9939333,0.00063983,0.001559178,0.00004036464,0.00001371325,0.00001817757,0.00008314059,0.00002701428,0.003685224],"genre_scores_gemma":[0.9972904,0.0003052735,0.001503124,0.00003317119,0.000004024821,0.000008521953,0.00008722576,0.0000056125,0.0007626422],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001076102,"threshold_uncertainty_score":0.003599942,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2937203476","doi":"10.1039/c9np00007k","title":"The role of computer-assisted structure elucidation (CASE) programs in the structure elucidation of complex natural products","year":2019,"lang":"en","type":"review","venue":"Natural Product Reports","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":111,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto; Toronto Public Health","funders":"","keywords":"Natural (archaeology); Computational biology; Chemistry; Computer science; Combinatorial chemistry; Biochemical engineering; Biology; Engineering","authors":[{"name":"Darcy C. Burns","is_ca":true},{"name":"Eugene P. Mazzola","is_ca":false},{"name":"William F. Reynolds","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02972689561974291,"gpt":0.3055174211277393,"spread":0.2757905255079964,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001525592,0.0008751987,0.0009440073,0.002857948,0.0002245411,0.001125238,0.001286595,0.0008315156,0.003877886],"category_scores_gemma":[0.001682295,0.0003781999,0.0005466306,0.002786186,0.0007754232,0.001733772,0.000796336,0.001994764,0.003255139],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005923333,"about_ca_system_score_gemma":0.0008816834,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008696077,"about_ca_topic_score_gemma":0.0008560674,"domain_scores_codex":[0.9996157,0.00008245518,0.0000439972,0.00006624671,0.0001623223,0.00002932965],"domain_scores_gemma":[0.9990276,0.000566142,0.0001082999,0.00005397944,0.0001940614,0.00005006065],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00003858428,0.00006676291,0.0001507635,0.00876398,0.00004096334,0.0001136414,0.0000548807,0.001013135,0.005204119,0.006391059,0.01019265,0.9679694],"study_design_scores_gemma":[0.00002136901,0.0001906977,0.0005987144,0.002562302,0.0001097393,0.0009609191,0.00005095541,0.001447741,0.01095373,0.004926429,0.9781271,0.00005015901],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.000833299,0.9878752,0.005541333,0.0003578861,0.0002038863,0.000041147,0.0000755418,0.0001787922,0.004893064],"genre_scores_gemma":[0.00474638,0.981385,0.01120606,0.0002527333,0.0002094759,0.00005934522,0.0002131006,0.00004058433,0.001887384],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.003877886,"threshold_uncertainty_score":0.01297277,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2005359521","doi":"10.1063/1.2806192","title":"Lactic acid in solution: Investigations of lactic acid self-aggregation and hydrogen bonding interactions with water and methanol using vibrational absorption and vibrational circular dichroism spectroscopies","year":2008,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":107,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Vibrational circular dichroism; Chemistry; Hydrogen bond; Polarizable continuum model; Density functional theory; Trimer; Methanol; Dimer; Circular dichroism; Infrared spectroscopy; Physical chemistry; Analytical Chemistry (journal); Crystallography; Computational chemistry; Molecule; Organic chemistry","authors":[{"name":"Martin Losada","is_ca":true},{"name":"H. D. Tran","is_ca":true},{"name":"Yunjie Xu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01870740222471071,"gpt":0.2490812717258034,"spread":0.2303738695010926,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000181897,0.0003278586,0.0002513945,0.0001739338,0.0001930421,0.0002566044,0.0002738133,0.0003583941,0.0006926763],"category_scores_gemma":[0.0003534581,0.0001107604,0.0001473633,0.0003128794,0.0002370429,0.0003057454,0.0002421719,0.0003835943,0.0001482125],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001659479,"about_ca_system_score_gemma":0.0001046335,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007314849,"about_ca_topic_score_gemma":0.0004915536,"domain_scores_codex":[0.9998453,0.00003033142,0.000007640084,0.00004071058,0.000048043,0.00002797253],"domain_scores_gemma":[0.9998722,0.00004444511,0.00003077919,0.000005204012,0.000031239,0.00001619373],"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":[0.0000937034,0.00002940808,0.0007836432,0.00009548148,0.00001293623,0.00003541086,0.00005804454,0.0003922218,0.995379,0.00008285936,0.00002866114,0.003008608],"study_design_scores_gemma":[0.000014757,0.000399817,0.003791179,0.00001016772,0.0000204494,0.00009403234,0.0001422711,0.006395684,0.9879556,0.0000797,0.001082654,0.00001380308],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9947067,0.001640982,0.002509352,0.00005010043,0.00001250571,0.00002179623,0.0001200955,0.00001805881,0.0009204924],"genre_scores_gemma":[0.9950032,0.001112372,0.003193213,0.00003226284,0.0000120935,0.00002536944,0.0001419798,0.000005565586,0.0004740095],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007314849,"threshold_uncertainty_score":0.00231719,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2006730257","doi":"10.1007/s002200200663","title":"Duality, Biorthogonal Polynomials¶and Multi-Matrix Models","year":2002,"lang":"en","type":"article","venue":"Communications in Mathematical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":106,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Université de Montréal","funders":"","keywords":"Mathematics; Biorthogonal system; Eigenvalues and eigenvectors; Pure mathematics; Overdetermined system; Difference polynomials; Duality (order theory); Polynomial; Differential equation; Matrix (chemical analysis); Rank (graph theory); Orthogonal polynomials; Mathematical analysis; Combinatorics","authors":[{"name":"Marco Bertola","is_ca":true},{"name":"Bertrand Eynard","is_ca":true},{"name":"J. Harnad","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.1237536043308918,"gpt":0.3585152118400352,"spread":0.2347616075091434,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009857739,0.0006927064,0.0008448094,0.001766935,0.001602887,0.003172527,0.001101367,0.001749483,0.005357538],"category_scores_gemma":[0.001594336,0.0003485597,0.0007693992,0.001156528,0.003086863,0.00394285,0.001606992,0.002765457,0.0009532833],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00125688,"about_ca_system_score_gemma":0.0008902157,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008234057,"about_ca_topic_score_gemma":0.000827598,"domain_scores_codex":[0.9995813,0.0001359831,0.000015724,0.00004665938,0.0001275305,0.00009284788],"domain_scores_gemma":[0.9993207,0.0001921309,0.000117787,0.0001104781,0.0001068619,0.0001519834],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.000006043661,0.000005810226,0.00001014234,0.00000466434,6.661033e-7,0.00001247987,0.00002245077,0.0002689968,0.000127309,0.9986486,0.0003558614,0.0005369071],"study_design_scores_gemma":[0.000003462481,0.000003542625,0.00001518214,0.000002788238,5.861064e-7,0.00002761293,0.00001648883,0.003598866,0.00007371232,0.9955595,0.0006944088,0.000003812494],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.3601702,0.006043091,0.2815312,0.01500914,0.002695315,0.0000826836,0.0005546056,0.0005277153,0.333386],"genre_scores_gemma":[0.9293112,0.001865159,0.02616305,0.001448623,0.001414942,0.0000819262,0.0002244511,0.0001286625,0.03936208],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005357538,"threshold_uncertainty_score":0.01792276,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2099052194","doi":"10.1002/anie.200803116","title":"Highly Stereospecific Generation of Helical Chirality by Imprinting with Amino Acids: A Universal Sensor for Amino Acid Enantiopurity","year":2008,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":106,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"","keywords":"Stereospecificity; Chirality (physics); Circular dichroism; Imine; Amino acid; Hydrogen bond; Derivative (finance); Chemistry; Stereochemistry; Combinatorial chemistry; Biochemistry; Physics; Organic chemistry; Molecule; Catalysis; Chiral symmetry","authors":[{"name":"Hyunwoo Kim","is_ca":true},{"name":"Soon Mog So","is_ca":true},{"name":"Cindy Pai‐Hui Yen","is_ca":true},{"name":"Elisângela Vinhato","is_ca":true},{"name":"Alan J. Lough","is_ca":true},{"name":"Jong‐In Hong","is_ca":false},{"name":"Hae‐Jo Kim","is_ca":true},{"name":"Jik Chin","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02354478891110252,"gpt":0.25170825336615,"spread":0.2281634644550475,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002576023,0.0004363263,0.0002658326,0.0002433836,0.00009719091,0.0002574683,0.000333451,0.0004172448,0.0006843148],"category_scores_gemma":[0.0002035426,0.0002666888,0.0001471496,0.0001608296,0.0003536713,0.0002617422,0.0003057702,0.0003935716,0.0006050245],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002114926,"about_ca_system_score_gemma":0.0001269534,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001685174,"about_ca_topic_score_gemma":0.0003733279,"domain_scores_codex":[0.9998205,0.0000226835,0.000007406874,0.00004786227,0.00005867022,0.00004297583],"domain_scores_gemma":[0.9998653,0.00002833119,0.00003675654,0.0000132778,0.00001811153,0.00003829723],"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":[0.00002258459,0.000006239561,0.00005969151,0.00002088853,0.000001772883,0.00002818315,0.000007600947,0.00003070215,0.9971122,0.00009119688,0.00007878648,0.002540198],"study_design_scores_gemma":[0.000003315444,0.00002837487,0.0001982965,9.409302e-7,0.000002311793,0.00008312373,0.000002282029,0.0002736865,0.9988214,0.00001531412,0.0005679766,0.00000291977],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9242718,0.00321118,0.06217868,0.0004094738,0.00018439,0.00009433024,0.0005222825,0.001184725,0.007943138],"genre_scores_gemma":[0.9697819,0.001249472,0.02465066,0.0002283065,0.00003874108,0.00004548237,0.0002220833,0.0000522452,0.003731048],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0006843148,"threshold_uncertainty_score":0.002289295,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1997771723","doi":"10.1021/ic020580w","title":"Density Functional Calculations on Electronic Circular Dichroism Spectra of Chiral Transition Metal Complexes","year":2003,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":98,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Circular dichroism; Transition metal; Spectral line; Vibrational circular dichroism; Density functional theory; Metal; Crystallography; Electronic structure; Molecular electronic transition; Computational chemistry; Chemical physics; Molecule; Catalysis; Organic chemistry; Quantum mechanics","authors":[{"name":"Jochen Autschbach","is_ca":true},{"name":"F.E. Jorge","is_ca":true},{"name":"Tom Ziegler","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00881103907684924,"gpt":0.2168337074306652,"spread":0.208022668353816,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005492768,0.0006018296,0.0008310114,0.0008329211,0.000848145,0.0005114899,0.001126153,0.000882386,0.00308484],"category_scores_gemma":[0.001097854,0.0003299318,0.0005683567,0.0007293153,0.0005172032,0.0005012001,0.0004660478,0.0005801923,0.0004147549],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001389369,"about_ca_system_score_gemma":0.001287905,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007879249,"about_ca_topic_score_gemma":0.006142521,"domain_scores_codex":[0.9997962,0.00006725346,0.000007859851,0.00001012222,0.00007381292,0.00004475442],"domain_scores_gemma":[0.9993865,0.0003110291,0.00002866787,0.000056664,0.0001666701,0.00005040608],"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":[0.0001452913,0.00008124085,0.0008874543,0.0002495795,0.00003872291,0.0003335126,0.00008995296,0.9566062,0.004442675,0.02352123,0.00153446,0.01206962],"study_design_scores_gemma":[0.00002107016,0.00001779547,0.000141131,0.000008698273,0.000004999411,0.0000128832,0.00001711728,0.9961296,0.001279832,0.00208497,0.0002762154,0.000005728924],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8624562,0.001091131,0.1060149,0.0006932346,0.000139172,0.0001366697,0.0006970851,0.0008597497,0.02791184],"genre_scores_gemma":[0.9645947,0.0005007675,0.0307176,0.0001349288,0.00002290899,0.0002884062,0.0005294019,0.0001601922,0.003051066],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007879249,"threshold_uncertainty_score":0.01566678,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1979382691","doi":"10.1063/1.1420401","title":"Calculating molecular electric and magnetic properties from time-dependent density functional response theory","year":2002,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":95,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Magnetic dipole; Density functional theory; Dipole; Time-dependent density functional theory; Excitation; Physics; Density matrix; Rotation (mathematics); Magnetic moment; Electric dipole moment; Polarizability; Condensed matter physics; Quantum electrodynamics; Statistical physics; Computational physics; Quantum mechanics; Molecule; Computer science","authors":[{"name":"Jochen Autschbach","is_ca":true},{"name":"Tom Ziegler","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01079432794926467,"gpt":0.1943223088665208,"spread":0.1835279809172561,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001054585,0.0007843789,0.001008967,0.0010043,0.0007353307,0.0009480597,0.002317454,0.001498208,0.005334325],"category_scores_gemma":[0.002540488,0.0004618911,0.0009158389,0.001017215,0.0005823441,0.001679107,0.0007204027,0.001201615,0.001474738],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001052254,"about_ca_system_score_gemma":0.001317702,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002764101,"about_ca_topic_score_gemma":0.003445893,"domain_scores_codex":[0.9997144,0.00006838954,0.00001453734,0.00001671484,0.0001478917,0.00003802457],"domain_scores_gemma":[0.9992513,0.0004018268,0.00004775148,0.0001018384,0.0001541707,0.00004307339],"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":[0.00003093086,0.00008075475,0.0003619967,0.0003273363,0.00004124741,0.0002548868,0.0001121856,0.8360673,0.008252659,0.1216738,0.001646826,0.03115007],"study_design_scores_gemma":[0.000006454236,0.000007293401,0.00006435861,0.00001175905,0.000005192157,0.00002199054,0.00001292813,0.9838417,0.00107291,0.01425494,0.0006898142,0.00001059067],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.05430139,0.0006717216,0.9219317,0.0004601977,0.0001539869,0.0002391518,0.0004155166,0.001227341,0.02059896],"genre_scores_gemma":[0.4387452,0.001994931,0.5382787,0.0003959594,0.0001206705,0.001123688,0.001213183,0.0009439316,0.01718371],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005334325,"threshold_uncertainty_score":0.01784509,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2038661820","doi":"10.1021/jp801996m","title":"Solvation of Propylene Oxide in Water: Vibrational Circular Dichroism, Optical Rotation, and Computer Simulation Studies","year":2008,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":91,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"","keywords":"Solvation; Chemistry; Vibrational circular dichroism; Raman optical activity; Molecular dynamics; Solvation shell; Density functional theory; Chirality (physics); Optical rotation; Computational chemistry; Spectroscopy; Molecule; Circular dichroism; Ternary operation; Physical chemistry; Crystallography; Organic chemistry; Physics","authors":[{"name":"Martin Losada","is_ca":true},{"name":"Phuong T. M. Nguyen","is_ca":true},{"name":"Yunjie Xu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01717698176067123,"gpt":0.2748186264029121,"spread":0.2576416446422409,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000150388,0.000393497,0.0004257244,0.0002447475,0.0004370106,0.0002827014,0.0004601934,0.0003798273,0.001487842],"category_scores_gemma":[0.000355027,0.0001917534,0.0002733881,0.0004046406,0.0003640752,0.0004372085,0.0002894737,0.0004209781,0.00009617218],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000423033,"about_ca_system_score_gemma":0.0004557493,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005044234,"about_ca_topic_score_gemma":0.002250889,"domain_scores_codex":[0.9999373,0.000008224187,0.000002484249,0.00001369259,0.00001632253,0.00002196639],"domain_scores_gemma":[0.9998531,0.00007876158,0.00001730215,0.000008915885,0.00002372749,0.00001819212],"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":[0.0004198852,0.0003495528,0.006697575,0.0004663717,0.00008586322,0.0008739101,0.0005885612,0.7807491,0.1915269,0.006685017,0.0008001432,0.01075715],"study_design_scores_gemma":[0.00004081026,0.0001789615,0.00189873,0.00001004248,0.00001520424,0.0000433246,0.000098481,0.9729424,0.02365106,0.0005737223,0.0005296784,0.00001761222],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9949061,0.0001294539,0.002863578,0.00007523032,0.000006917847,0.00001503689,0.0001709222,0.00004343869,0.00178931],"genre_scores_gemma":[0.9957743,0.0001769325,0.003193902,0.00002134306,0.000005298484,0.00004035931,0.0002511729,0.00002065695,0.0005159645],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005044234,"threshold_uncertainty_score":0.01002973,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2052347736","doi":"10.1063/1.2768533","title":"Resonance vibrational Raman optical activity: A time-dependent density functional theory approach","year":2007,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":84,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Air Force Office of Scientific Research; Division of Chemistry; Multidisciplinary University Research Initiative; Defense Threat Reduction Agency; National Science Foundation","keywords":"Resonance (particle physics); Gauge (firearms); Atomic orbital; Raman spectroscopy; Density functional theory; Time-dependent density functional theory; Raman scattering; Raman optical activity; Excited state; Physics; Gauge theory; Atomic physics; Quantum mechanics; Computational physics; Molecular physics; Quantum electrodynamics; Materials science","authors":[{"name":"Lasse Jensen","is_ca":false},{"name":"Jochen Autschbach","is_ca":false},{"name":"Mykhaylo Krykunov","is_ca":true},{"name":"George C. Schatz","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01101761459435241,"gpt":0.2337689459757196,"spread":0.2227513313813672,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007890321,0.0006658784,0.0006158606,0.0007797999,0.0004702364,0.0005603012,0.00206565,0.0009781389,0.002117859],"category_scores_gemma":[0.0009738309,0.0003104418,0.0009597967,0.0004580052,0.0005857121,0.001128327,0.00058161,0.0007858831,0.0005354551],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005938825,"about_ca_system_score_gemma":0.0007922929,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001735729,"about_ca_topic_score_gemma":0.001430514,"domain_scores_codex":[0.9997019,0.00007845065,0.000009491981,0.00002656474,0.0001500534,0.00003348],"domain_scores_gemma":[0.9996349,0.0001326571,0.00002633062,0.00007194663,0.0001010149,0.00003315007],"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":[0.00007366363,0.0002688359,0.0006770871,0.0002721647,0.00009380569,0.000240344,0.0001686647,0.5631953,0.041207,0.3134274,0.001687261,0.07868849],"study_design_scores_gemma":[0.000009680935,0.00001673574,0.00005624994,0.000005932116,0.000005753197,0.0000229387,0.000006606933,0.9831679,0.002399625,0.01355928,0.0007344013,0.00001488689],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.0251869,0.0002048003,0.9668412,0.0001458837,0.0000624324,0.00009245734,0.00007273752,0.0003758422,0.007017783],"genre_scores_gemma":[0.5104105,0.0005634876,0.4808938,0.0001768455,0.00006669773,0.0005354887,0.0001810866,0.0002624905,0.006909552],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.002117859,"threshold_uncertainty_score":0.007084966,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2309156018","doi":"10.3389/fchem.2016.00009","title":"The Clusters-in-a-Liquid Approach for Solvation: New Insights from the Conformer Specific Gas Phase Spectroscopy and Vibrational Optical Activity Spectroscopy","year":2016,"lang":"en","type":"review","venue":"Frontiers in Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":83,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; University of Alberta; Western Canada Research Grid; Compute Canada","keywords":"Raman optical activity; Solvation; Vibrational circular dichroism; Chirality (physics); Chemistry; Solvent effects; Chemical physics; Solvent; Conformational isomerism; Circular dichroism; Spectroscopy; Aqueous solution; Computational chemistry; Raman spectroscopy; Physical chemistry; Organic chemistry; Crystallography; Molecule; Chiral symmetry","authors":[{"name":"Angelo Shehan Perera","is_ca":true},{"name":"Javix Thomas","is_ca":true},{"name":"Mohammad Reza Poopari","is_ca":true},{"name":"Yunjie Xu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02290797886853657,"gpt":0.3003796431460303,"spread":0.2774716642774938,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003317865,0.000883947,0.001215362,0.0006457496,0.0006225764,0.001328135,0.001440937,0.001903797,0.001431605],"category_scores_gemma":[0.000356046,0.000465296,0.0007764472,0.0004160262,0.002145023,0.002913143,0.001417618,0.003099153,0.0005105145],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001128576,"about_ca_system_score_gemma":0.0005968744,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009720979,"about_ca_topic_score_gemma":0.0009706176,"domain_scores_codex":[0.999783,0.00004404449,0.00001112601,0.00006413504,0.00007323753,0.00002460094],"domain_scores_gemma":[0.9998385,0.00009180004,0.00001736239,0.00001709742,0.00002052005,0.00001467144],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00007085787,0.0001148177,0.0003909699,0.002799256,0.0001063001,0.0009641157,0.0004672646,0.02260439,0.1390627,0.786472,0.004557332,0.04239004],"study_design_scores_gemma":[0.00006362353,0.0005714801,0.0007255347,0.0003487087,0.0001106054,0.001153253,0.0003658485,0.3382954,0.1220266,0.3935435,0.1425822,0.0002132261],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"review","genre_scores_codex":[0.09712829,0.1952542,0.6359211,0.01168012,0.001777315,0.000327372,0.0005868474,0.001269059,0.05605578],"genre_scores_gemma":[0.6307662,0.1428315,0.2053624,0.003304179,0.002073355,0.0008300151,0.0005466939,0.0003604987,0.01392527],"genre_candidate":"review","genre_consensus":null,"teacher_disagreement_score":0.001903797,"threshold_uncertainty_score":0.008188367,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1495478143","doi":"10.1007/128_2010_86","title":"Vibrational Circular Dichroism Spectroscopy of Chiral Molecules","year":2010,"lang":"en","type":"review","venue":"Topics in current chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":82,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"","keywords":"Vibrational circular dichroism; Chemistry; Chirality (physics); Circular dichroism; Spectroscopy; Molecule; Chemical physics; Computational chemistry; Absolute configuration; Photochemistry; Crystallography; Stereochemistry; Organic chemistry; Chiral symmetry; Physics","authors":[{"name":"Guochun Yang","is_ca":true},{"name":"Yunjie Xu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02841144343777505,"gpt":0.3420613060145791,"spread":0.3136498625768041,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005492812,0.0009819476,0.001063389,0.001188402,0.0002501663,0.0007007806,0.0009490353,0.0006215382,0.001979295],"category_scores_gemma":[0.000406702,0.0003820281,0.000208949,0.001614577,0.0006341995,0.001233433,0.0006875847,0.001166949,0.001880225],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006948834,"about_ca_system_score_gemma":0.0005328564,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005627421,"about_ca_topic_score_gemma":0.001044244,"domain_scores_codex":[0.9998419,0.00001699312,0.000009584252,0.00004032443,0.00006604215,0.00002518457],"domain_scores_gemma":[0.9997835,0.0000811451,0.00003552802,0.0000104217,0.00006264066,0.00002675491],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00008118062,0.0001096401,0.0001284885,0.005695123,0.00003660071,0.0001098769,0.00005746372,0.0004587263,0.04211393,0.005265695,0.01364176,0.9323015],"study_design_scores_gemma":[0.000022874,0.0001526664,0.001271458,0.00083049,0.00005414163,0.0008952115,0.00006948855,0.0005470886,0.03575603,0.003031291,0.9573202,0.00004913388],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.00124097,0.9920752,0.001298031,0.0002250944,0.0003571373,0.000008522223,0.00001819352,0.00001874225,0.004758127],"genre_scores_gemma":[0.006532379,0.9871961,0.00106568,0.0002450701,0.0004284284,0.00001195976,0.00005488806,0.000006222459,0.004459228],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.001979295,"threshold_uncertainty_score":0.006621361,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2950648394","doi":"10.1103/physrevlett.122.223201","title":"Controlled Enantioselective Orientation of Chiral Molecules with an Optical Centrifuge","year":2019,"lang":"en","type":"article","venue":"Physical Review Letters","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":82,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia","funders":"Israel Science Foundation; Canada Foundation for Innovation","keywords":"Enantioselective synthesis; Centrifuge; Orientation (vector space); Molecule; Physics; Materials science; Nuclear physics; Chemistry; Catalysis; Quantum mechanics; Organic chemistry; Geometry; Mathematics","authors":[{"name":"A. Milner","is_ca":true},{"name":"Jordan A. M. Fordyce","is_ca":true},{"name":"Ian MacPhail-Bartley","is_ca":true},{"name":"Walter Wasserman","is_ca":true},{"name":"Valery Milner","is_ca":true},{"name":"Ilia Tutunnikov","is_ca":false},{"name":"Ilya Sh. Averbukh","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.004957579670241354,"gpt":0.2714713220081989,"spread":0.2665137423379575,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002721442,0.0003815775,0.0001998484,0.000225191,0.0002177459,0.0004117251,0.0004336551,0.0002569956,0.0005805668],"category_scores_gemma":[0.0003418433,0.0002010501,0.0001465402,0.0001630812,0.0006675085,0.0003129209,0.0004119086,0.000459312,0.0001704429],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002969183,"about_ca_system_score_gemma":0.0002777491,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004101002,"about_ca_topic_score_gemma":0.0006046895,"domain_scores_codex":[0.9997554,0.0000442211,0.00001048899,0.00003785505,0.0001026061,0.00004942157],"domain_scores_gemma":[0.9998178,0.00005628803,0.0000712045,0.0000151008,0.0000184376,0.00002116956],"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":[0.00005236477,0.00002709177,0.0001813399,0.00003754009,0.000005235601,0.00009551438,0.00004070219,0.0004052772,0.9914967,0.002822349,0.0001449176,0.004690914],"study_design_scores_gemma":[0.00002514893,0.0001359764,0.0003127704,0.00000335826,0.000005023799,0.0001120714,0.00001424556,0.003702207,0.9928601,0.000138816,0.002676943,0.00001346142],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9704186,0.0005946439,0.02329952,0.0002263821,0.00008952216,0.00005570221,0.00005994,0.0001331942,0.00512243],"genre_scores_gemma":[0.9791654,0.0005087326,0.01859984,0.0001208624,0.00003918456,0.00002687991,0.00004324738,0.00003067748,0.001465162],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0005805668,"threshold_uncertainty_score":0.002154291,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2082309641","doi":"10.1021/ja0526721","title":"Dual Modulation of a Molecular Switch with Exceptional Chiroptical Properties","year":2005,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":77,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Carleton University","funders":"","keywords":"Azobenzene; Chemistry; Photoisomerization; Molecular switch; Moiety; Molecule; Imide; Photochemistry; Chromophore; Photonics; Optoelectronics; Stereochemistry; Organic chemistry; Materials science; Isomerization","authors":[{"name":"Zhi Yuan Wang","is_ca":true},{"name":"Erin K. Todd","is_ca":true},{"name":"Xian Sheng Meng","is_ca":true},{"name":"Jian Gao","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.008161059622579597,"gpt":0.2331771769306061,"spread":0.2250161173080265,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000112745,0.0002553122,0.0001692622,0.0002187813,0.0001072144,0.0003324058,0.000190365,0.0002216551,0.001132808],"category_scores_gemma":[0.0001784997,0.0001218786,0.00009083383,0.0001238096,0.0001866275,0.0002357437,0.0002459135,0.0003685919,0.0003101702],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001618184,"about_ca_system_score_gemma":0.00006331228,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005401181,"about_ca_topic_score_gemma":0.00009519325,"domain_scores_codex":[0.9998873,0.00001755512,0.000005045451,0.00002712435,0.00003497784,0.0000279895],"domain_scores_gemma":[0.9998974,0.00002373909,0.000020468,0.000009794336,0.00001485626,0.0000337057],"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":[0.00005437872,0.00001257223,0.00007642252,0.00001379096,0.000001919833,0.00003772118,0.000006842253,0.00005957288,0.995913,0.0004325621,0.00007439094,0.00331682],"study_design_scores_gemma":[0.00001791906,0.0001192872,0.0005107357,0.000002174729,0.000005928656,0.0002378353,0.000004799198,0.001638304,0.9952574,0.0001330256,0.00206739,0.0000052148],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9813445,0.001173506,0.008660057,0.0001733814,0.00008850687,0.00001907713,0.0001133238,0.0002487445,0.008178844],"genre_scores_gemma":[0.9924248,0.0002771238,0.005504565,0.00008367875,0.00003821368,0.00001752527,0.00007526848,0.00001679574,0.001562046],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001132808,"threshold_uncertainty_score":0.003789663,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2968028389","doi":"10.1039/c9an01080g","title":"Quantification of surface functional groups on silica nanoparticles: comparison of thermogravimetric analysis and quantitative NMR","year":2019,"lang":"en","type":"article","venue":"The Analyst","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":77,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Health Canada; National Research Council Canada","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Thermogravimetric analysis; Nanoparticle; Materials science; Chemical engineering; Chemistry; Nanotechnology; Organic chemistry; Engineering","authors":[{"name":"Filip Kunc","is_ca":true},{"name":"Vinod Balhara","is_ca":true},{"name":"Ying Sun","is_ca":true},{"name":"Malgosia Daroszewska","is_ca":true},{"name":"Zygmunt J. Jakubek","is_ca":true},{"name":"Myriam Hill","is_ca":true},{"name":"Andreas Brinkmann","is_ca":true},{"name":"Linda J. Johnston","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02835356615188595,"gpt":0.3024084408122599,"spread":0.2740548746603739,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001548216,0.0008526804,0.00050538,0.001532014,0.0002060263,0.0005192457,0.0006076547,0.0008317695,0.0007423625],"category_scores_gemma":[0.001362944,0.0004850636,0.0004994103,0.0007820082,0.0006456157,0.0004588983,0.0004666556,0.0006253434,0.0003769746],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003240093,"about_ca_system_score_gemma":0.0002245814,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008719575,"about_ca_topic_score_gemma":0.00200593,"domain_scores_codex":[0.9986773,0.0002470451,0.00008829767,0.0003251406,0.0005755952,0.00008648024],"domain_scores_gemma":[0.9988356,0.0004786863,0.0001751163,0.00009166362,0.0003765275,0.00004239006],"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":[0.00003886598,0.00001283655,0.000286203,0.0001015189,0.00001218445,0.00001443159,0.00003761814,0.0001515976,0.9972215,0.00004163889,0.00001208565,0.002069608],"study_design_scores_gemma":[0.000004799655,0.0002090363,0.004749847,0.00001778373,0.00003269233,0.00009255297,0.00004745219,0.003542765,0.9903904,0.0001063619,0.000785072,0.00002114944],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8739147,0.006752074,0.1137607,0.0001642393,0.0001343988,0.0002735838,0.001186406,0.0005042923,0.003309419],"genre_scores_gemma":[0.8457565,0.004018366,0.1446458,0.0001570116,0.00006641039,0.0003850956,0.001003032,0.0001055754,0.00386223],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001548216,"threshold_uncertainty_score":0.00818783,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2045399442","doi":"10.1021/ol049084x","title":"Chiral Shift Reagent for Amino Acids Based on Resonance-Assisted Hydrogen Bonding","year":2004,"lang":"en","type":"article","venue":"Organic Letters","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":77,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"","keywords":"Chemistry; Reagent; Hydrogen bond; Amino acid; Resonance (particle physics); Combinatorial chemistry; Hydrogen; Organic chemistry; Molecule; Biochemistry; Atomic physics","authors":[{"name":"Jik Chin","is_ca":true},{"name":"Dong Chan Kim","is_ca":true},{"name":"Hae-Jo Kim","is_ca":true},{"name":"Francis B. Panosyan","is_ca":true},{"name":"Kwan Mook Kim","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01124852021958126,"gpt":0.236367232497999,"spread":0.2251187122784177,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006897108,0.0008365035,0.0004544413,0.0005700121,0.0002755591,0.0002370334,0.0008382366,0.0005900509,0.00206663],"category_scores_gemma":[0.0004798035,0.0002118175,0.0002260028,0.0002887498,0.0005778879,0.0005402088,0.0004216645,0.001213685,0.0011122],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004290892,"about_ca_system_score_gemma":0.0003284643,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004464011,"about_ca_topic_score_gemma":0.0007118962,"domain_scores_codex":[0.999685,0.00007740252,0.00001606811,0.00005627626,0.0001048832,0.00006028661],"domain_scores_gemma":[0.9996289,0.00009920803,0.00009474146,0.00002602897,0.00006849354,0.00008258479],"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":[0.0001166461,0.00005151386,0.00005576514,0.0001767579,0.000009473515,0.0001338929,0.00003385344,0.000211938,0.9899122,0.001565106,0.0003077073,0.007425229],"study_design_scores_gemma":[0.00001193051,0.0001486799,0.00008021345,0.000003640309,0.000009984092,0.0001188286,0.000003870974,0.0003681011,0.996572,0.00004111251,0.002633253,0.000008409068],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6750886,0.01383541,0.2841833,0.001069877,0.0006820114,0.0006588511,0.000873347,0.002568613,0.02104004],"genre_scores_gemma":[0.8778254,0.00524529,0.1067453,0.0003397906,0.0001773144,0.0001402113,0.0006483919,0.0001265801,0.008751772],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00206663,"threshold_uncertainty_score":0.006913602,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2085880259","doi":"10.1039/b612122p","title":"Molecular recognition in chiral smectic liquid crystals: The effect of core–core interactions and chirality transfer on polar order","year":2007,"lang":"en","type":"review","venue":"Chemical Society Reviews","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":73,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Dopant; Chirality (physics); Polar; Liquid crystal; Supramolecular chemistry; Core (optical fiber); Chemical physics; Materials science; Side chain; Chemistry; Crystallography; Nanotechnology; Doping; Crystal structure; Organic chemistry; Physics; Chiral symmetry breaking; Symmetry breaking; Optoelectronics; Polymer; Composite material","authors":[{"name":"Robert P. Lemieux","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.06540255976091387,"gpt":0.3722162571417834,"spread":0.3068136973808696,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002844936,0.0005861983,0.0007519829,0.0008370916,0.0002656415,0.0005953285,0.0004807063,0.0005756341,0.001772648],"category_scores_gemma":[0.0002350899,0.000238356,0.0001924364,0.0009212322,0.000432847,0.0008909077,0.0004225089,0.0006486152,0.0019137],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004433008,"about_ca_system_score_gemma":0.0005024347,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000459696,"about_ca_topic_score_gemma":0.001088413,"domain_scores_codex":[0.9999185,0.00001239044,0.000007270402,0.00001410656,0.00003710132,0.00001070448],"domain_scores_gemma":[0.9999224,0.00003144355,0.00001080183,0.000003561022,0.00002244462,0.000009346294],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00004787133,0.00007276578,0.0001449423,0.009748617,0.00004856551,0.0003820968,0.0001202955,0.0008741346,0.02225739,0.01605808,0.02384352,0.9264018],"study_design_scores_gemma":[0.0000134744,0.00007966468,0.0005038258,0.0009150842,0.00002578212,0.001018106,0.00005664744,0.0001249523,0.004653987,0.002570973,0.9900203,0.00001725201],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.0009353437,0.9926326,0.0005255424,0.000300915,0.0004078515,0.000008742912,0.00001187635,0.00001696289,0.005160193],"genre_scores_gemma":[0.002644691,0.9941968,0.0005268971,0.0001662965,0.0001706722,0.00001229845,0.00001567061,0.000002405803,0.002264289],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.001772648,"threshold_uncertainty_score":0.005930066,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2009319302","doi":"10.1007/pl00010736","title":"Nucleus-Independent Chemical Shifts from Semiempirical Calculations","year":2000,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":73,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung","keywords":"MNDO; Chemical shift; Antiaromaticity; Computational chemistry; Pericyclic reaction; Chemistry; Ab initio; Molecule; Annulene; Density functional theory; Ab initio quantum chemistry methods; Molecular physics; Chemical physics; Aromaticity; Physical chemistry; Organic chemistry","authors":[{"name":"Serguei Patchkovskii","is_ca":true},{"name":"Walter Thiel","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01493315706634828,"gpt":0.2677557886266277,"spread":0.2528226315602794,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001242875,0.001753984,0.001849488,0.001619167,0.001854391,0.0009253134,0.00388924,0.001799213,0.01306236],"category_scores_gemma":[0.002930167,0.0009770892,0.0007186873,0.002169752,0.0008941636,0.001510809,0.0008019346,0.002395965,0.002738308],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001812935,"about_ca_system_score_gemma":0.002446102,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006095817,"about_ca_topic_score_gemma":0.009097177,"domain_scores_codex":[0.9992206,0.0002132083,0.000027469,0.00006326628,0.0003665419,0.0001089138],"domain_scores_gemma":[0.9982454,0.0005903973,0.0001083708,0.0003761393,0.0005990076,0.00008072049],"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":[0.0005941814,0.0004039998,0.0007016216,0.001197122,0.000143915,0.0004200979,0.0003728455,0.8568172,0.01992803,0.07451708,0.01262797,0.03227594],"study_design_scores_gemma":[0.0002948629,0.000141891,0.0004851717,0.0001190998,0.0000780168,0.00005868666,0.0001181327,0.9567258,0.0157461,0.0220711,0.004091545,0.00006963806],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.4943337,0.002011453,0.3363972,0.001135305,0.0007425243,0.001062274,0.009435327,0.004041924,0.1508404],"genre_scores_gemma":[0.9089043,0.001028215,0.07709662,0.0005312804,0.0001417246,0.0009747776,0.002755648,0.001225883,0.007341469],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.01306236,"threshold_uncertainty_score":0.04369795,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2034265466","doi":"10.1039/c3cp55018d","title":"Solvent-induced conformational changes in cyclic peptides: a vibrational circular dichroism study","year":2014,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":70,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Deutsche Forschungsgemeinschaft; University of Alberta; Western Canada Research Grid; Alexander von Humboldt-Stiftung","keywords":"Chemistry; Intramolecular force; Hydrogen bond; Circular dichroism; Vibrational circular dichroism; Solvent; Crystallography; Molecule; Stereochemistry; Turn (biochemistry); Amino acid; Solvent effects; Glycine; Cyclic peptide; Peptide; Organic chemistry","authors":[{"name":"Christian Merten","is_ca":true},{"name":"Fee Li","is_ca":false},{"name":"Kenny Bravo‐Rodriguez","is_ca":false},{"name":"Elsa Sánchez‐García","is_ca":false},{"name":"Yunjie Xu","is_ca":true},{"name":"Wolfram Sander","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01410332965295267,"gpt":0.262946006685596,"spread":0.2488426770326433,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001123015,0.0001367254,0.00009029193,0.000130844,0.0001133925,0.0001030747,0.0001350456,0.0001531313,0.0007729889],"category_scores_gemma":[0.0001481239,0.00007300915,0.00009711133,0.0001265431,0.0002571449,0.0001579381,0.00008419997,0.0002134115,0.00008314018],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007966648,"about_ca_system_score_gemma":0.00006048246,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002439761,"about_ca_topic_score_gemma":0.0002094906,"domain_scores_codex":[0.9999477,0.00001095095,0.000002011905,0.00001174158,0.00001416974,0.00001344575],"domain_scores_gemma":[0.9998993,0.00004098806,0.00002666467,0.00000490138,0.00001252842,0.00001560715],"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":[0.0000566746,0.00002037179,0.0003978719,0.00002927621,0.000004150024,0.00006071455,0.00003572177,0.0002295665,0.9980989,0.00006068173,0.00001785299,0.0009882677],"study_design_scores_gemma":[0.00002103903,0.0006610529,0.0133797,0.000009098479,0.00001570925,0.0004230222,0.0001328934,0.004878732,0.9793326,0.0001641666,0.0009599293,0.00002208839],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9985353,0.0004304542,0.0006141277,0.00001572078,0.000004351704,0.000004767794,0.00002804891,0.000005111395,0.0003620638],"genre_scores_gemma":[0.9989455,0.0002200701,0.0005714322,0.00001918983,0.000004395669,0.000006142441,0.00005084792,0.000002349901,0.0001800945],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007729889,"threshold_uncertainty_score":0.002585888,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2034316025","doi":"10.1063/1.1630566","title":"A different approach for calculating Franck–Condon factors including anharmonicity","year":2003,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":69,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada; Ministerio de Economía y Competitividad; Generalitat de Catalunya","keywords":"Anharmonicity; Truncation (statistics); Perturbation (astronomy); Perturbation theory (quantum mechanics); Basis (linear algebra); Set (abstract data type); Basis set; Applied mathematics; Statistical physics; Mathematics; Physics; Computational chemistry; Computer science; Chemistry; Quantum mechanics; Molecule; Geometry; Statistics","authors":[{"name":"Josep M. Luis","is_ca":true},{"name":"David M. Bishop","is_ca":true},{"name":"Bernard Kirtman","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.03931546502639163,"gpt":0.2849052884898016,"spread":0.2455898234634099,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001803157,0.001744812,0.001612003,0.002153145,0.001999723,0.001587866,0.004035356,0.001849699,0.009831708],"category_scores_gemma":[0.003046608,0.0006349286,0.001682054,0.001544623,0.0006380359,0.002011057,0.001093326,0.00531475,0.003231019],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001566728,"about_ca_system_score_gemma":0.003187867,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006359456,"about_ca_topic_score_gemma":0.009910534,"domain_scores_codex":[0.9987196,0.0002566023,0.00009789374,0.0001602067,0.0006746897,0.00009106704],"domain_scores_gemma":[0.9981543,0.0004205214,0.00007774715,0.0006210309,0.0006275412,0.00009883654],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0002395829,0.0006263452,0.001252753,0.00155284,0.0006231009,0.0008260207,0.0007419291,0.08789727,0.0872015,0.5034077,0.01854662,0.2970844],"study_design_scores_gemma":[0.000232105,0.0004650077,0.001770386,0.0002252617,0.0002665113,0.001417384,0.0002026758,0.6264824,0.09928689,0.163814,0.1051378,0.0006996408],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.00592699,0.0003341903,0.9839262,0.0002975756,0.0005335478,0.0002421657,0.0004683353,0.001064583,0.007206343],"genre_scores_gemma":[0.06544136,0.0008080531,0.9135767,0.0005061835,0.0001506848,0.0009026222,0.0006695189,0.00112137,0.01682354],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.009831708,"threshold_uncertainty_score":0.03289032,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3131397018","doi":"10.1038/s41557-020-00620-y","title":"Illuminating the dark conformational space of macrocycles using dominant rotors","year":2021,"lang":"en","type":"article","venue":"Nature Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":66,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"","keywords":"Chemistry; Molecule; Nuclear magnetic resonance spectroscopy; Spectroscopy; Turn (biochemistry); Crystallography; Stereochemistry; Organic chemistry","authors":[{"name":"Diego B. Diaz","is_ca":true},{"name":"Solomon D. Appavoo","is_ca":true},{"name":"Anastasia F. Bogdanchikova","is_ca":true},{"name":"Yury Lebedev","is_ca":true},{"name":"Timothy J. McTiernan","is_ca":true},{"name":"Gabriel dos Passos Gomes","is_ca":true},{"name":"Andrei K. Yudin","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00531755365507469,"gpt":0.2598754976155357,"spread":0.2545579439604611,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003375087,0.0003889739,0.0003208857,0.0003506434,0.0004284996,0.0008731143,0.0005070103,0.0003999277,0.006210076],"category_scores_gemma":[0.0008347458,0.0002227048,0.0001509541,0.0001868673,0.001091367,0.001238453,0.0010097,0.001267326,0.0006858357],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002616479,"about_ca_system_score_gemma":0.000196931,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001721534,"about_ca_topic_score_gemma":0.0004047266,"domain_scores_codex":[0.9998647,0.00003046432,0.000003758118,0.00003334292,0.00003160112,0.00003609794],"domain_scores_gemma":[0.9996009,0.0001854095,0.00003495445,0.00008373143,0.00002943963,0.00006564312],"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":[0.0007629133,0.000128314,0.0007036348,0.0003521319,0.00002789216,0.0003638172,0.0006841809,0.01128174,0.6440487,0.2677137,0.005952972,0.06798004],"study_design_scores_gemma":[0.0002757681,0.0009618092,0.00168666,0.000166298,0.00004462972,0.0004290657,0.0005959978,0.1720995,0.5280846,0.2432757,0.05219524,0.0001846072],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8713413,0.002009102,0.08798555,0.00172229,0.0004826508,0.00004080188,0.0002858203,0.00180269,0.03432979],"genre_scores_gemma":[0.9842134,0.0007167063,0.01230517,0.0002593912,0.000055445,0.00003158378,0.00006084995,0.0002042254,0.002153151],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006210076,"threshold_uncertainty_score":0.02077484,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1997179133","doi":"10.1038/srep07306","title":"A Tool Set to Map Allosteric Networks through the NMR Chemical Shift Covariance Analysis","year":2014,"lang":"en","type":"article","venue":"Scientific Reports","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":65,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research","keywords":"Allosteric regulation; Covariance; Computer science; Computational biology; False positive paradox; Set (abstract data type); Chemistry; Artificial intelligence; Biology; Mathematics; Biochemistry","authors":[{"name":"Stephen Boulton","is_ca":true},{"name":"Madoka Akimoto","is_ca":true},{"name":"Rajeevan Selvaratnam","is_ca":true},{"name":"Amir Bashiri","is_ca":true},{"name":"Giuseppe Melacini","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01038131701287351,"gpt":0.2585689610247738,"spread":0.2481876440119003,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001497323,0.001500668,0.0009025834,0.002451821,0.0007289426,0.001219035,0.001377153,0.001066132,0.005422498],"category_scores_gemma":[0.005978599,0.0005559975,0.001272765,0.0008633153,0.0006021188,0.001019329,0.00156077,0.001296345,0.001226351],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004013325,"about_ca_system_score_gemma":0.001278701,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002670427,"about_ca_topic_score_gemma":0.00343697,"domain_scores_codex":[0.9995264,0.000126951,0.00003834374,0.0001364359,0.0001369437,0.00003502796],"domain_scores_gemma":[0.9986546,0.0007912022,0.0001169252,0.000157556,0.0002032679,0.00007654744],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0007033141,0.0005816743,0.009432237,0.0007476703,0.0007964866,0.0007721686,0.0002909993,0.278599,0.1000101,0.0402431,0.02183533,0.545988],"study_design_scores_gemma":[0.00006224633,0.00006137352,0.0006538617,0.00002142393,0.00003483843,0.0001479839,0.00002444422,0.9653415,0.01349385,0.01484662,0.005282617,0.00002932672],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.00691005,0.00008564061,0.9787073,0.0001051565,0.00003129386,0.00007410588,0.0006643578,0.01283717,0.0005850161],"genre_scores_gemma":[0.07062782,0.0001389501,0.9260842,0.0001133507,0.00002913214,0.0003011417,0.001272594,0.0008057506,0.0006270063],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005422498,"threshold_uncertainty_score":0.01814008,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1976349883","doi":"10.1021/ac991389f","title":"Raman Spectroscopy As a Discovery Tool in Carbohydrate Chemistry","year":2000,"lang":"en","type":"article","venue":"Analytical Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":62,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; University of Alberta","keywords":"Raman spectroscopy; Monosaccharide; Chemistry; Carbohydrate chemistry; Anomer; Glycobiology; Analytical Chemistry (journal); Aqueous solution; Carbohydrate; Chromatography; Physical chemistry; Stereochemistry; Organic chemistry; Biochemistry; Optics; Glycan","authors":[{"name":"Patricia Arboleda","is_ca":true},{"name":"Glen R. Loppnow","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005169182856083478,"gpt":0.2487811951982088,"spread":0.2436120123421254,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002708827,0.0009150439,0.0007678088,0.001964658,0.0007210221,0.001635494,0.001212508,0.001490307,0.001646888],"category_scores_gemma":[0.001376527,0.0006350091,0.0004294591,0.001261424,0.002567739,0.001761212,0.001465785,0.002783394,0.001562731],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008671502,"about_ca_system_score_gemma":0.0007004544,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002940412,"about_ca_topic_score_gemma":0.0003642658,"domain_scores_codex":[0.9982493,0.0005465863,0.00005606948,0.000279467,0.0007725658,0.00009612572],"domain_scores_gemma":[0.9989414,0.0005256021,0.00009162359,0.0001302917,0.0002254163,0.00008569645],"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":[0.000135162,0.0001202055,0.001238474,0.0008658451,0.00005381378,0.0004577285,0.000232581,0.001115958,0.6767642,0.07806142,0.003967507,0.2369871],"study_design_scores_gemma":[0.00005108478,0.0006591375,0.001453547,0.0002489829,0.00004666362,0.002765676,0.0002341234,0.01049419,0.8247581,0.04761124,0.1115463,0.0001309548],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.06836236,0.1137609,0.7679891,0.008289185,0.001950066,0.00028326,0.0003659051,0.001645992,0.0373533],"genre_scores_gemma":[0.2787316,0.06553517,0.6285551,0.002310142,0.0008541758,0.0003138558,0.0003339598,0.0001893983,0.02317664],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002708827,"threshold_uncertainty_score":0.0143258,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2326967306","doi":"10.1021/ic4031766","title":"Strong Solvent-Dependent Preference of Δ and Λ Stereoisomers of a Tris(diamine)nickel(II) Complex Revealed by Vibrational Circular Dichroism Spectroscopy","year":2014,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":61,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Deutsche Forschungsgemeinschaft; University of Alberta; Western Canada Research Grid; Alexander von Humboldt-Stiftung","keywords":"Chemistry; Diastereomer; Circular dichroism; Vibrational circular dichroism; Chirality (physics); Solvent effects; Absolute configuration; Nickel; Solvation; Solvent; Diamine; Crystallography; Stereochemistry; Organic chemistry","authors":[{"name":"Christian Merten","is_ca":true},{"name":"Robert McDonald","is_ca":true},{"name":"Yunjie Xu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01521468960683419,"gpt":0.2381755084838661,"spread":0.2229608188770319,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00015342,0.0001827417,0.0001698716,0.0001539765,0.0002395025,0.0003946093,0.0002738697,0.0001559406,0.0007019503],"category_scores_gemma":[0.000306722,0.0001469247,0.00008546647,0.0001685136,0.0004007705,0.0002175834,0.0001924118,0.0002538621,0.0001160432],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000234783,"about_ca_system_score_gemma":0.0001711528,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006243741,"about_ca_topic_score_gemma":0.0008528539,"domain_scores_codex":[0.9998245,0.00002562641,0.00001052216,0.00005248894,0.0000584996,0.00002841206],"domain_scores_gemma":[0.9998572,0.00004893325,0.00003868359,0.00001394734,0.00002242202,0.00001878987],"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":[0.0001283237,0.00001100421,0.0003959489,0.00006634673,0.0000051901,0.00005923474,0.00008054134,0.0001804516,0.9972561,0.0002528218,0.00004373293,0.001520363],"study_design_scores_gemma":[0.000005848855,0.00005902646,0.0008764493,0.000002659454,0.00000612197,0.00008139253,0.00006459072,0.001307334,0.9970968,0.00005027031,0.000439913,0.000009597726],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9966181,0.0003414056,0.001752805,0.00003960935,0.000008268255,0.000005904774,0.00004765245,0.00004374958,0.001142444],"genre_scores_gemma":[0.9987217,0.0001383044,0.0008116761,0.00001770021,0.000002329334,0.000004425183,0.00004514023,0.000009348764,0.0002492967],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007019503,"threshold_uncertainty_score":0.002348304,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2161496127","doi":"10.1002/anie.201308466","title":"Direct Spectroscopic Detection of the Orientation of Free OH Groups in Methyl Lactate–(Water)<sub>1,2</sub> Clusters: Hydration of a Chiral Hydroxy Ester","year":2013,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":59,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"University of Alberta","keywords":"Orientation (vector space); Chemistry; Crystallography; Stereochemistry; Mathematics; Geometry","authors":[{"name":"Javix Thomas","is_ca":true},{"name":"Oleksandr Sukhorukov","is_ca":true},{"name":"Wolfgang Jäger","is_ca":true},{"name":"Yunjie Xu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00611422224251709,"gpt":0.2259510924615966,"spread":0.2198368702190795,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009324057,0.0001741688,0.00009478276,0.0001036764,0.0001865119,0.0001186794,0.0002659783,0.0002646125,0.001191416],"category_scores_gemma":[0.0002466946,0.00008967916,0.00006737319,0.0001022361,0.000341753,0.0001867145,0.0002127092,0.0004696055,0.0001350765],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001369377,"about_ca_system_score_gemma":0.00008497814,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003426332,"about_ca_topic_score_gemma":0.0005520986,"domain_scores_codex":[0.9999552,0.000005044263,0.000001285461,0.00001618048,0.00001135424,0.00001098998],"domain_scores_gemma":[0.9998453,0.00004853585,0.00004524651,0.00001476801,0.00002167218,0.00002436743],"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":[0.00003965117,0.000006875617,0.0003220737,0.00001967383,0.000002393375,0.00002028982,0.00003859939,0.00004318625,0.9983509,0.00009321755,0.00005114827,0.001012075],"study_design_scores_gemma":[0.000005630158,0.0001004162,0.002683031,0.000003101338,0.000004717508,0.00006817435,0.00004991454,0.001128231,0.9955001,0.00006540688,0.0003864013,0.000004873147],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9943039,0.0001882987,0.004028772,0.0001048814,0.00001619745,0.00001129411,0.00008958173,0.00005996004,0.001197065],"genre_scores_gemma":[0.9960389,0.0001235159,0.003198694,0.00004900727,0.000008084299,0.00001419771,0.00005683713,0.00001188243,0.0004988072],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001191416,"threshold_uncertainty_score":0.003985643,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2007795616","doi":"10.1063/1.3116582","title":"Probing chiral solute-water hydrogen bonding networks by chirality transfer effects: A vibrational circular dichroism study of glycidol in water","year":2009,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":59,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Glycidol; Vibrational circular dichroism; Hydrogen bond; Chemistry; Molecule; Spectral line; Raman optical activity; Conformational isomerism; Computational chemistry; Circular dichroism; Crystallography; Physical chemistry; Organic chemistry; Physics; Catalysis","authors":[{"name":"Guochun Yang","is_ca":true},{"name":"Yunjie Xu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00683865789299198,"gpt":0.2278415034501083,"spread":0.2210028455571163,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001373485,0.0002860983,0.000214542,0.0001035064,0.0002149681,0.0001483385,0.0002685955,0.0002011451,0.0006313268],"category_scores_gemma":[0.000278211,0.00013458,0.0001516868,0.0001603696,0.0003679787,0.0003320134,0.0003106214,0.0003092103,0.0000856035],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001872419,"about_ca_system_score_gemma":0.0001287828,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007070232,"about_ca_topic_score_gemma":0.0005607354,"domain_scores_codex":[0.9999456,0.00000821767,0.000001396867,0.00001732523,0.00001429763,0.00001313651],"domain_scores_gemma":[0.9999167,0.00003201306,0.00001608505,0.000005273017,0.00001422227,0.00001571459],"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":[0.00009758337,0.00003332583,0.000820201,0.00007395338,0.0000124482,0.00007284566,0.00009237474,0.006756522,0.988902,0.000410652,0.00006855438,0.002659464],"study_design_scores_gemma":[0.00002553525,0.0003368643,0.004100984,0.000008719307,0.0000235389,0.00007636727,0.000157338,0.0775025,0.9164677,0.0004707973,0.0008034434,0.00002626212],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9949727,0.0002177948,0.004324897,0.00002116973,0.000004465758,0.000009280298,0.0000377641,0.00001947275,0.0003923965],"genre_scores_gemma":[0.99585,0.0002938247,0.003547375,0.00001383581,0.000002345561,0.00001508699,0.00005703222,0.000009552251,0.0002109745],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007070232,"threshold_uncertainty_score":0.002112031,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2914836107","doi":"10.1002/anie.201813881","title":"The Chiral Trimer and a Metastable Chiral Dimer of Achiral Hexafluoroisopropanol: A Multi‐Messenger Study","year":2019,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":58,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Canadian Network for Research and Innovation in Machining Technology, Natural Sciences and Engineering Research Council of Canada; Deutsche Forschungsgemeinschaft; Compute Canada; Verband der Chemischen Industrie","keywords":"Trimer; Dimer; Metastability; Chemistry; Crystallography; Materials science; Organic chemistry","authors":[{"name":"Sönke Oswald","is_ca":false},{"name":"Nathan A. Seifert","is_ca":true},{"name":"Fabian Bohle","is_ca":false},{"name":"Maxim Gawrilow","is_ca":false},{"name":"Stefan Grimme","is_ca":false},{"name":"Wolfgang Jäger","is_ca":true},{"name":"Yunjie Xu","is_ca":true},{"name":"Martin A. Suhm","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01107551300962698,"gpt":0.2677665612709632,"spread":0.2566910482613362,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006569891,0.0001193158,0.0001149717,0.0001027555,0.0002222131,0.0002075442,0.0002209389,0.0002046837,0.001946421],"category_scores_gemma":[0.0000849284,0.00005752271,0.0001175521,0.00005121597,0.0002132608,0.0002038071,0.0001391158,0.0003519648,0.000263943],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000167023,"about_ca_system_score_gemma":0.00007876236,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002532051,"about_ca_topic_score_gemma":0.0001799106,"domain_scores_codex":[0.9999713,0.000003163227,5.942128e-7,0.000007912561,0.000007864924,0.000009183214],"domain_scores_gemma":[0.9999599,0.00001115844,0.000009504894,0.000004758178,0.000004467933,0.00001022088],"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":[0.00007383664,0.00004456835,0.0001740122,0.00003987491,0.00000586737,0.0003173088,0.0001029938,0.0004370247,0.9941459,0.002373708,0.0001184899,0.002166391],"study_design_scores_gemma":[0.00002944573,0.0005402123,0.002318595,0.000009467584,0.00002210643,0.0004046931,0.0001772235,0.01227327,0.9802962,0.0009245077,0.002982199,0.00002204654],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9961887,0.0003847359,0.001096333,0.00005580261,0.00001990717,0.000003668092,0.00001356226,0.00001225178,0.002225051],"genre_scores_gemma":[0.998237,0.0001159782,0.0003728474,0.00001328105,0.000007941014,0.000002533523,0.00001423105,0.000004331328,0.001231731],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001946421,"threshold_uncertainty_score":0.00651145,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2141135872","doi":"10.1103/physreva.73.012513","title":"Axiomatic formulations of the Hohenberg-Kohn functional","year":2006,"lang":"en","type":"article","venue":"Physical Review A","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":58,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Legendre transformation; Legendre polynomials; Density functional theory; Simple (philosophy); Legendre function; Associated Legendre polynomials; Matrix (chemical analysis); Axiom; Physics; Pure mathematics; Applied mathematics; Mathematical analysis; Mathematics; Quantum mechanics; Classical orthogonal polynomials; Orthogonal polynomials; Gegenbauer polynomials","authors":[{"name":"Paul W. Ayers","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01031274461444046,"gpt":0.2717847724238746,"spread":0.2614720278094341,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003767763,0.00065928,0.0006937403,0.001229727,0.001414214,0.001896118,0.00290566,0.001537567,0.008154312],"category_scores_gemma":[0.004486945,0.0003924608,0.0008319764,0.0009675043,0.004169207,0.00493322,0.001766564,0.002935932,0.001392079],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001396031,"about_ca_system_score_gemma":0.001310471,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001079695,"about_ca_topic_score_gemma":0.001387663,"domain_scores_codex":[0.9986662,0.0004060389,0.00009239762,0.0001502659,0.0005750177,0.0001101258],"domain_scores_gemma":[0.9984913,0.0005526777,0.000130657,0.0003417366,0.000393105,0.0000904414],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[7.878876e-7,0.0000015834,0.00000611327,0.000006035108,6.229805e-7,0.000003197232,0.000008197812,0.0003980712,0.00004035781,0.9987324,0.0002920002,0.0005106228],"study_design_scores_gemma":[0.000002942102,0.000003375956,0.00002735084,0.000006645886,9.63724e-7,0.00002157049,0.00001254028,0.007137748,0.00009874639,0.9901432,0.00253949,0.000005406449],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.01443468,0.001291122,0.8548554,0.005091102,0.0004872451,0.00006931602,0.0007186966,0.0001310967,0.1229214],"genre_scores_gemma":[0.3969575,0.002134289,0.5733063,0.002127327,0.0007357183,0.0006828998,0.0008286866,0.0002062784,0.02302096],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.008154312,"threshold_uncertainty_score":0.02727884,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4248533316","doi":"10.37236/510","title":"Periodic Graphs","year":2011,"lang":"en","type":"article","venue":"The Electronic Journal of Combinatorics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":56,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Waterloo","funders":"","keywords":"Combinatorics; Mathematics; Adjacency matrix; Vertex (graph theory); Eigenvalues and eigenvectors; Discrete mathematics; Graph; Physics","authors":[{"name":"Chris Godsil","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01176006144005606,"gpt":0.2210379499606552,"spread":0.2092778885205991,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001989724,0.0004331118,0.0003974699,0.001075747,0.001350213,0.001070267,0.0007135522,0.0006522655,0.01509306],"category_scores_gemma":[0.001482691,0.0002912173,0.0004562874,0.0007519528,0.0008241876,0.001335463,0.001028591,0.0007613907,0.001850009],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008032966,"about_ca_system_score_gemma":0.0004199879,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001114261,"about_ca_topic_score_gemma":0.001436074,"domain_scores_codex":[0.9996569,0.00006160527,0.00001955221,0.0001146556,0.0000681053,0.00007912258],"domain_scores_gemma":[0.9992579,0.0002095934,0.0001222512,0.000181077,0.0001234949,0.0001057131],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00006740614,0.00002736013,0.000532657,0.00009751149,0.00001888537,0.0004114029,0.00021428,0.003471171,0.003009366,0.9588244,0.00922844,0.02409724],"study_design_scores_gemma":[0.00002873301,0.00002906098,0.0007036429,0.00003454983,0.00001683604,0.000665421,0.000174328,0.01358109,0.001404597,0.9348405,0.04850113,0.00002012671],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3299216,0.003138616,0.3414827,0.002960619,0.0008404999,0.0004052365,0.005348676,0.001664904,0.3142372],"genre_scores_gemma":[0.8448696,0.00188131,0.07497665,0.0008402399,0.0003781837,0.0003998656,0.004506222,0.0003166844,0.07183123],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01509306,"threshold_uncertainty_score":0.05049133,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2604729256","doi":"10.1039/c7cp00266a","title":"Automatic assignment and fitting of spectra with <scp>pgopher</scp>","year":2017,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":56,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Canadian Light Source (Canada); University of Saskatchewan","funders":"National Research Council Canada; Western Economic Diversification Canada; Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research; Canadian Light Source","keywords":"Spectral line; Chemistry; Computer science; Physics","authors":[{"name":"Colin M. Western","is_ca":false},{"name":"Brant Billinghurst","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.009625487043536274,"gpt":0.2477647146369535,"spread":0.2381392275934172,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007075462,0.001262128,0.0006449629,0.002392129,0.0007593464,0.0009260751,0.00138211,0.0009443464,0.007607709],"category_scores_gemma":[0.001747275,0.000608496,0.000721228,0.001971685,0.0003903206,0.0009964149,0.001357867,0.001218552,0.002957388],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003500636,"about_ca_system_score_gemma":0.0006362594,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001268182,"about_ca_topic_score_gemma":0.002349321,"domain_scores_codex":[0.9994893,0.00007271417,0.00002430074,0.0002089354,0.0001572006,0.00004760519],"domain_scores_gemma":[0.9995772,0.0001081217,0.00005374171,0.0001279213,0.0001030197,0.00002986023],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0008233605,0.000254775,0.004017567,0.0007110504,0.0002216766,0.0003000801,0.0003972926,0.00587796,0.7499959,0.002284707,0.01085601,0.2242597],"study_design_scores_gemma":[0.00008756253,0.0001268903,0.01310325,0.00003281172,0.00009992033,0.0007276041,0.0001964633,0.1862705,0.7740363,0.003155193,0.02200014,0.0001632478],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1747865,0.0005360523,0.7854728,0.0002639464,0.0001810146,0.0001685946,0.003800149,0.03096534,0.00382565],"genre_scores_gemma":[0.3484589,0.000665795,0.632942,0.0001532354,0.00004407922,0.0004884696,0.008027162,0.005499388,0.003720976],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.007607709,"threshold_uncertainty_score":0.02545029,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2115773821","doi":"10.1021/jp0262721","title":"B−Z Conformational Transition of DNA Monitored by Vibrational Circular Dichroism. Ab Initio Interpretation of the Experiment","year":2002,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":55,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Vibrational circular dichroism; Ab initio; Chemistry; Molecule; Ab initio quantum chemistry methods; Circular dichroism; Spectral line; Molecular physics; Crystallography; Computational chemistry; Atomic physics; Physics","authors":[{"name":"Valery Andrushchenko","is_ca":true},{"name":"H. Wieser","is_ca":true},{"name":"Petr Bouř","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006895221585144475,"gpt":0.2296943601381611,"spread":0.2227991385530166,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001635247,0.0001939641,0.00008850465,0.0001244545,0.0001519871,0.0001638822,0.0001716933,0.0002214327,0.0008950977],"category_scores_gemma":[0.0003140632,0.0001265039,0.0001041249,0.0001070012,0.0002603078,0.0001589152,0.0001184275,0.0003693999,0.0001363987],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001996075,"about_ca_system_score_gemma":0.0001265643,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004948339,"about_ca_topic_score_gemma":0.0003167702,"domain_scores_codex":[0.9999338,0.00001211154,0.000002259615,0.00002246445,0.00001682802,0.00001254391],"domain_scores_gemma":[0.9998875,0.00005195184,0.00001810411,0.00001266127,0.00001200759,0.00001774973],"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":[0.0001238737,0.00003957151,0.0003975108,0.00003912191,0.000004386958,0.00003167838,0.00005000023,0.001969768,0.9937403,0.001100672,0.00005706847,0.002446102],"study_design_scores_gemma":[0.00003601103,0.0004719286,0.002841303,0.000007309529,0.000008124367,0.00007424556,0.00004667161,0.05000754,0.9449719,0.0007340931,0.0007848583,0.00001602741],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9893658,0.0001505528,0.008556907,0.00006063782,0.00001909821,0.00001735428,0.00007779229,0.0001288514,0.001623041],"genre_scores_gemma":[0.9957622,0.0001062458,0.003672004,0.00002388544,0.000001928064,0.00001484343,0.00005443706,0.00001351128,0.0003509703],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0008950977,"threshold_uncertainty_score":0.002994359,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2014210667","doi":"10.1063/1.2806990","title":"Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory","year":2007,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":55,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Time-dependent density functional theory; Verdet constant; Magnetic circular dichroism; Density functional theory; Faraday effect; Chemistry; Circular dichroism; Physics; Molecular physics; Condensed matter physics; Computational chemistry; Quantum mechanics; Magnetic field; Spectral line; Crystallography","authors":[{"name":"Mykhaylo Krykunov","is_ca":true},{"name":"Michael Seth","is_ca":true},{"name":"Tom Ziegler","is_ca":true},{"name":"Jochen Autschbach","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01040473285110877,"gpt":0.2317183870617436,"spread":0.2213136542106349,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006220416,0.0006851625,0.0004625978,0.0006768426,0.0005667118,0.0003685698,0.0009293738,0.0006776171,0.00140675],"category_scores_gemma":[0.001331234,0.0002747088,0.0003454667,0.0004099735,0.0004211192,0.0006498676,0.0003247614,0.0009487135,0.0003571839],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000761651,"about_ca_system_score_gemma":0.0008318626,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00216074,"about_ca_topic_score_gemma":0.003122816,"domain_scores_codex":[0.9998417,0.00003718766,0.00001066196,0.00001520779,0.00008045507,0.00001483308],"domain_scores_gemma":[0.999496,0.0002707956,0.00003505794,0.00005123556,0.0001187275,0.00002825064],"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":[0.000239673,0.0001968294,0.002297146,0.001042739,0.0001463276,0.0009689505,0.0003832977,0.4994158,0.1925012,0.2145746,0.001968133,0.08626536],"study_design_scores_gemma":[0.000021244,0.00003472546,0.0003460948,0.00001540367,0.000009537306,0.00009873532,0.00001492024,0.9736222,0.01609755,0.008769391,0.0009467998,0.00002335507],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1929559,0.000515433,0.7960175,0.0003642355,0.00009256092,0.000108989,0.000166819,0.0006943626,0.009084269],"genre_scores_gemma":[0.7296591,0.0005009212,0.2667605,0.00009114503,0.00001760767,0.0002203665,0.0002038514,0.0002662184,0.002280263],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00216074,"threshold_uncertainty_score":0.005526245,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1993732264","doi":"10.1021/ic034997t","title":"On the Origin of the Optical Activity in the d−d Transition Region of Tris-Bidentate Co(III) and Rh(III) Complexes","year":2003,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":54,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Denticity; Ligand (biochemistry); Crystallography; Diamine; Density functional theory; Tris; HOMO/LUMO; Distortion (music); Stereochemistry; Computational chemistry; Crystal structure; Molecule; Physics","authors":[{"name":"F.E. Jorge","is_ca":true},{"name":"Jochen Autschbach","is_ca":true},{"name":"Tom Ziegler","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01583163760998969,"gpt":0.2606253378061468,"spread":0.2447937001961571,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000260928,0.0002144884,0.000201045,0.0002503667,0.000236541,0.0003761747,0.0003494854,0.0002064437,0.001158836],"category_scores_gemma":[0.0005359108,0.0001847957,0.0001746131,0.0001472616,0.0003984235,0.00024017,0.0002488491,0.0003084757,0.0001342482],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003712661,"about_ca_system_score_gemma":0.0001562226,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006718772,"about_ca_topic_score_gemma":0.0006027013,"domain_scores_codex":[0.9999231,0.00002185804,0.000006457425,0.00001461566,0.00001999354,0.00001399601],"domain_scores_gemma":[0.9998136,0.0001117713,0.00002260465,0.00001658014,0.00002089903,0.00001459072],"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":[0.0008875494,0.00004757236,0.004496134,0.0003181978,0.0000315835,0.0002025636,0.0002389978,0.03679341,0.927442,0.01591013,0.0001813707,0.01345047],"study_design_scores_gemma":[0.0000541348,0.0002007749,0.003764262,0.00001660939,0.00004177568,0.0002083339,0.0001566765,0.2206048,0.7719435,0.002238333,0.0007405806,0.00003033688],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9861326,0.0003335298,0.01041701,0.000079629,0.000006507295,0.00001552479,0.00006739914,0.00006643197,0.002881447],"genre_scores_gemma":[0.9986427,0.00008472711,0.001095632,0.000008604925,4.72283e-7,0.000008262595,0.00002619337,0.000008176565,0.0001252535],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001158836,"threshold_uncertainty_score":0.003876686,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2156310615","doi":"10.1002/anie.201208685","title":"Chirality Transfer in a Methyl Lactate–Ammonia Complex Observed by Matrix‐Isolation Vibrational Circular Dichroism Spectroscopy","year":2013,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":54,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"","keywords":"Chirality (physics); Circular dichroism; Vibrational circular dichroism; Conformational isomerism; Chemistry; Enantiomer; Spectroscopy; Crystallography; Photochemistry; Stereochemistry; Molecule; Organic chemistry; Physics; Chiral symmetry","authors":[{"name":"Christian Merten","is_ca":true},{"name":"Yunjie Xu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02057435828746419,"gpt":0.2721273736947142,"spread":0.2515530154072501,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001529272,0.0001816421,0.0002139663,0.0001004122,0.0002234441,0.0003400795,0.0003134428,0.0002658305,0.0007370671],"category_scores_gemma":[0.0003196217,0.0001268587,0.00007904625,0.0001342099,0.000304319,0.0001499562,0.0002047703,0.0003464167,0.00009248919],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002392738,"about_ca_system_score_gemma":0.0001465953,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007879332,"about_ca_topic_score_gemma":0.0006537311,"domain_scores_codex":[0.9998312,0.000025046,0.000005576455,0.00003256987,0.00006807313,0.00003748379],"domain_scores_gemma":[0.9998604,0.00004262584,0.00004573635,0.00001252543,0.0000166968,0.00002202375],"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":[0.0001478458,0.0000196825,0.0002734158,0.00002586807,0.000006042547,0.00008300287,0.00004945157,0.0001146034,0.9980628,0.0001464683,0.00005234331,0.001018382],"study_design_scores_gemma":[0.00002262804,0.0002023551,0.002196777,0.000004319631,0.000006131154,0.0001208356,0.00003919834,0.001690591,0.9951226,0.00004357147,0.0005409059,0.00001002275],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9980385,0.0001182534,0.0008001681,0.00003708828,0.000008037245,0.000005728112,0.0000356778,0.00001713684,0.0009394587],"genre_scores_gemma":[0.9988922,0.00006426603,0.0005972403,0.00001687885,0.000001899301,0.000005575332,0.00004632397,0.000005814847,0.0003697688],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007879332,"threshold_uncertainty_score":0.002465725,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2032097933","doi":"10.1063/1.1927519","title":"Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane","year":2005,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":54,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Waterloo","funders":"Natural Sciences and Engineering Research Council of Canada; Division of Chemistry; American Chemical Society Petroleum Research Fund; University at Buffalo; Deutsche Forschungsgemeinschaft; National Science Foundation","keywords":"Vibrational circular dichroism; Chemistry; Spectrum (functional analysis); Excitation; Density functional theory; Range (aeronautics); Molecular physics; Atomic physics; Molecular vibration; Circular dichroism; Physics; Computational chemistry; Materials science; Molecule; Crystallography; Quantum mechanics","authors":[{"name":"Johannes Neugebauer","is_ca":false},{"name":"Evert Jan Baerends","is_ca":false},{"name":"Marcel Nooijen","is_ca":true},{"name":"Jochen Autschbach","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006680938109868857,"gpt":0.234450686835413,"spread":0.2277697487255441,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004221096,0.0005056655,0.0002670092,0.0004199636,0.0005882097,0.0004481991,0.0005776266,0.0005210613,0.002374197],"category_scores_gemma":[0.0007348452,0.0002721894,0.0003594057,0.0002089426,0.001018017,0.0005583293,0.0003992243,0.0004180512,0.0001833098],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003837541,"about_ca_system_score_gemma":0.0003354929,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001221464,"about_ca_topic_score_gemma":0.0009381043,"domain_scores_codex":[0.9998398,0.00004534467,0.000005588567,0.00002403256,0.00005718306,0.00002797608],"domain_scores_gemma":[0.9996639,0.0002200743,0.00003170083,0.00003444422,0.00003159345,0.00001823199],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003850035,0.0003289655,0.004671043,0.0006836765,0.00006201933,0.001148475,0.0006582419,0.5016419,0.2767961,0.1879955,0.0005111472,0.02511791],"study_design_scores_gemma":[0.00002875048,0.0001731163,0.001523164,0.00003055514,0.00002238333,0.0001295768,0.00006989854,0.9524861,0.03098525,0.0136652,0.0008470943,0.00003893621],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9040182,0.0007204522,0.07254965,0.0003581416,0.00007084954,0.00004681024,0.00007663014,0.0001180663,0.02204136],"genre_scores_gemma":[0.9914794,0.0003571293,0.006927971,0.00004618847,0.00001549304,0.00002718449,0.00003590605,0.00003174287,0.001078955],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002374197,"threshold_uncertainty_score":0.007942498,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3085788606","doi":"10.1002/anie.202011146","title":"Two Spectroscopies in One: Interference of Circular Dichroism and Raman Optical Activity","year":2020,"lang":"en","type":"article","venue":"Angewandte Chemie International Edition","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":53,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Grantová Agentura České Republiky; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Compute Canada","keywords":"Raman optical activity; Circular dichroism; Chirality (physics); Vibrational circular dichroism; Raman scattering; Raman spectroscopy; Magnetic circular dichroism; Porphyrin; Linear dichroism; Circular polarization; Chemistry; Molecular physics; Scattering; Chemical physics; Photochemistry; Materials science; Crystallography; Optics; Chiral symmetry; Physics; Spectral line","authors":[{"name":"Tao Wu","is_ca":false},{"name":"Guojie Li","is_ca":true},{"name":"Josef Kapitán","is_ca":false},{"name":"Jiří Kessler","is_ca":false},{"name":"Yunjie Xu","is_ca":true},{"name":"Petr Bouř","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02268036133690472,"gpt":0.2766369226133959,"spread":0.2539565612764912,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001491413,0.001400213,0.001104825,0.00283987,0.0006826847,0.002141026,0.001653149,0.001569763,0.00241292],"category_scores_gemma":[0.003934091,0.001056665,0.001010735,0.001156422,0.003488382,0.002489834,0.002310553,0.003339799,0.0007226525],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007062067,"about_ca_system_score_gemma":0.0006917538,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003162324,"about_ca_topic_score_gemma":0.0002632333,"domain_scores_codex":[0.9955936,0.001037382,0.0002017491,0.001397667,0.001342164,0.0004273881],"domain_scores_gemma":[0.9958733,0.001740627,0.0007878501,0.0006079206,0.0007008181,0.0002896452],"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":[0.0004517567,0.0002718606,0.004393355,0.0008289434,0.0001157345,0.0006220154,0.0007340491,0.0008127342,0.8940611,0.0425362,0.0007220281,0.0544501],"study_design_scores_gemma":[0.00006860822,0.0007990403,0.007611817,0.0001766459,0.0001313707,0.003694127,0.0007422258,0.01114713,0.9310737,0.02962592,0.01465775,0.0002717193],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4251945,0.01884317,0.4936853,0.003215205,0.001816404,0.0003684934,0.0007522982,0.002122793,0.05400182],"genre_scores_gemma":[0.8698156,0.003793657,0.1174672,0.001011535,0.0004568029,0.0002882028,0.0003088929,0.000131892,0.006726293],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00283987,"threshold_uncertainty_score":0.008072019,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2085549534","doi":"10.1021/jo015593q","title":"Energy Barriers to Rotation in Axially Chiral Analogues of 4-(Dimethylamino)pyridine","year":2001,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":51,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McGill University","funders":"Engineering and Physical Sciences Research Council; Natural Sciences and Engineering Research Council of Canada; GlaxoSmithKline","keywords":"Axial symmetry; Pyridine; Rotation (mathematics); Chemistry; Energy (signal processing); Computational chemistry; Physics; Organic chemistry; Mathematics; Geometry; Quantum mechanics","authors":[{"name":"Alan C. Spivey","is_ca":true},{"name":"Patrick Charbonneau","is_ca":true},{"name":"Tomasz Fekner","is_ca":true},{"name":"Detlev H. Hochmuth","is_ca":true},{"name":"Adrian Maddaford","is_ca":true},{"name":"Cecile Malardier‐Jugroot","is_ca":true},{"name":"Alison J. Redgrave","is_ca":true},{"name":"M. A. Whitehead","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005992933965089638,"gpt":0.2300990785928171,"spread":0.2241061446277275,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001357989,0.0001948522,0.0001630581,0.0001623774,0.0002547726,0.0003126495,0.0002244405,0.0001690113,0.002105332],"category_scores_gemma":[0.0002623481,0.0001282578,0.0001101168,0.00009494504,0.0002306109,0.0001862426,0.0001789645,0.0003106078,0.0002576112],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003757981,"about_ca_system_score_gemma":0.0001837898,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009280762,"about_ca_topic_score_gemma":0.00144151,"domain_scores_codex":[0.9999295,0.00001140999,0.000004072677,0.00001165802,0.00002197595,0.00002140465],"domain_scores_gemma":[0.9999084,0.00004693852,0.00001838863,0.000006042353,0.000009059684,0.00001112376],"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":[0.0007306157,0.00009172858,0.001792382,0.0001744568,0.00002522457,0.000233417,0.0001076277,0.02004232,0.9562109,0.01017117,0.0001986868,0.01022148],"study_design_scores_gemma":[0.00009237954,0.001297658,0.004117853,0.00001870796,0.00003659217,0.000173115,0.0001198346,0.05563797,0.9330446,0.002431485,0.00299654,0.00003321534],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9956696,0.0003924085,0.001371109,0.00003299009,0.000005192459,0.000004816007,0.00004697883,0.00001537316,0.002461416],"genre_scores_gemma":[0.9987545,0.0002455646,0.0004763748,0.000006530925,0.000001347945,0.00000754083,0.00007072495,0.000006526499,0.0004308876],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002105332,"threshold_uncertainty_score":0.007043004,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2054231313","doi":"10.1063/1.2933550","title":"Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms","year":2008,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":51,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Canada Research Chairs; National Science Foundation","keywords":"Degenerate energy levels; Excited state; Physics; Magnetic circular dichroism; Magnetic field; Circular dichroism; Density functional theory; Magnetic dipole; Magnetic dipole transition; Degeneracy (biology); Spectral line; Perturbation theory (quantum mechanics); Vibrational circular dichroism; X-ray magnetic circular dichroism; Atomic physics; Tetrahedron; Dipole; Molecular physics; Condensed matter physics; Quantum mechanics; Chemistry; Electric dipole transition; Crystallography","authors":[{"name":"Michael Seth","is_ca":true},{"name":"Mykhaylo Krykunov","is_ca":true},{"name":"Tom Ziegler","is_ca":true},{"name":"Jochen Autschbach","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006328808242850274,"gpt":0.2102068926033182,"spread":0.2038780843604679,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000956833,0.0006131273,0.0007351668,0.0006604817,0.0008504214,0.0006091932,0.001551176,0.001117692,0.001953262],"category_scores_gemma":[0.001751277,0.0003983997,0.0007682944,0.0005364625,0.0007522133,0.000699011,0.0008444802,0.0009507989,0.0005375845],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001170618,"about_ca_system_score_gemma":0.001472733,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004313238,"about_ca_topic_score_gemma":0.002695366,"domain_scores_codex":[0.9995271,0.0002161333,0.0000165275,0.00001900462,0.0001788117,0.00004232998],"domain_scores_gemma":[0.9994658,0.000217905,0.00002836635,0.00008461525,0.000160906,0.00004247457],"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":[0.0001001261,0.0001916615,0.0004458065,0.0004207566,0.0001166475,0.0004884282,0.0001828474,0.7216458,0.01149694,0.2380977,0.002086174,0.02472726],"study_design_scores_gemma":[0.00001227378,0.00001242551,0.00006891244,0.000007815615,0.000003419532,0.00002111676,0.000009041491,0.9851249,0.0006221699,0.01365384,0.0004564731,0.000007600111],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1163415,0.001666329,0.8503972,0.00137713,0.0004028439,0.0004572652,0.0003167496,0.0007663477,0.02827463],"genre_scores_gemma":[0.7232165,0.001212508,0.2660729,0.0005100605,0.0001282248,0.001211873,0.000447106,0.0003178595,0.006882881],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004313238,"threshold_uncertainty_score":0.008576274,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4229961620","doi":"10.1063/1.2901967","title":"Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms","year":2008,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":51,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"","keywords":"Density functional theory; Excited state; Magnetic circular dichroism; Chemistry; Circular dichroism; Time-dependent density functional theory; Ground state; Density matrix; Interpretation (philosophy); Spectral line; Molecule; Matrix (chemical analysis); Molecular physics; Computational chemistry; Atomic physics; Physics; Quantum mechanics; Crystallography; Computer science","authors":[{"name":"Michael Seth","is_ca":true},{"name":"Mykhaylo Krykunov","is_ca":true},{"name":"Tom Ziegler","is_ca":true},{"name":"Jochen Autschbach","is_ca":false},{"name":"Arup Banerjee","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006644126218699253,"gpt":0.2114702977624797,"spread":0.2048261715437805,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009916112,0.0006846302,0.0007614974,0.0008202075,0.0008487343,0.0006714481,0.001854362,0.001305783,0.001258036],"category_scores_gemma":[0.001671913,0.0004066611,0.0006872929,0.0007660979,0.0007845639,0.00072299,0.0006596982,0.001093858,0.0003626412],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008587721,"about_ca_system_score_gemma":0.001100694,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00316094,"about_ca_topic_score_gemma":0.001963771,"domain_scores_codex":[0.9996147,0.0001621221,0.00001372501,0.00002019002,0.0001535908,0.00003558658],"domain_scores_gemma":[0.9990755,0.0004503793,0.00005050606,0.0001301953,0.0002253709,0.00006801949],"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":[0.0001628696,0.0001901507,0.000613019,0.0005498487,0.0001090989,0.0005843954,0.0002393905,0.7549326,0.03521509,0.1578627,0.001875947,0.04766488],"study_design_scores_gemma":[0.00001077499,0.00002274887,0.0000730024,0.000009098556,0.000003508037,0.00002472532,0.00001397713,0.9888412,0.002053152,0.008581697,0.0003542013,0.00001189155],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1594136,0.001062018,0.8163422,0.0008509218,0.0002264261,0.000277848,0.0001782457,0.001046189,0.02060243],"genre_scores_gemma":[0.768253,0.00113437,0.225529,0.0003076621,0.00006807199,0.0006247413,0.0002246324,0.0003068709,0.003551813],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00316094,"threshold_uncertainty_score":0.006285131,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2334236775","doi":"10.1021/jz401854y","title":"Anharmonicity Effects in the Vibrational CD Spectra of Propylene Oxide","year":2013,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry Letters","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":51,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"","keywords":"Anharmonicity; Overtone; Spectral line; Chemistry; Molecular physics; Atomic physics; Physics; Quantum mechanics","authors":[{"name":"Christian Merten","is_ca":true},{"name":"Julien Bloino","is_ca":false},{"name":"Vincenzo Barone","is_ca":false},{"name":"Yunjie Xu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005059229575210848,"gpt":0.2208959128472938,"spread":0.215836683272083,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001415689,0.0001680734,0.00009521123,0.0003667759,0.0001885569,0.0001566186,0.0001580938,0.000116859,0.0009552358],"category_scores_gemma":[0.000350525,0.00009873532,0.00005463651,0.0001906917,0.0002975724,0.0002055113,0.0001185011,0.0002518784,0.00008274818],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001196317,"about_ca_system_score_gemma":0.00005954891,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002514784,"about_ca_topic_score_gemma":0.000402614,"domain_scores_codex":[0.999911,0.00001204611,0.000002392618,0.00002166521,0.00003770222,0.00001533814],"domain_scores_gemma":[0.9998078,0.0001207673,0.00002760914,0.000009487619,0.00001939752,0.00001488492],"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":[0.00006812235,0.00002070515,0.001827332,0.00008370383,0.000005539509,0.0002204905,0.0001619524,0.0008280971,0.9881826,0.0006230751,0.00006093835,0.007917452],"study_design_scores_gemma":[0.00001043151,0.0003161717,0.01848052,0.00001230025,0.00001498492,0.0004105908,0.0002058067,0.01343779,0.9633495,0.000660544,0.003073934,0.00002753737],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9929833,0.0004861782,0.004566597,0.00005383917,0.00001701862,0.000006328888,0.00003269917,0.00002510889,0.001828853],"genre_scores_gemma":[0.9982272,0.0001365628,0.00117298,0.0000103565,0.000005916631,0.000001918352,0.00002597488,0.000004762778,0.0004143105],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0009552358,"threshold_uncertainty_score":0.003195524,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2094826950","doi":"10.1080/01449290500102169","title":"Multi-reference Brillouin–Wigner coupled-cluster method with a general model space","year":2005,"lang":"en","type":"article","venue":"Molecular Physics","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":49,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Waterloo","funders":"","keywords":"Brillouin zone; Dimension (graph theory); Generalization; Space (punctuation); Cluster (spacecraft); Coupled cluster; Physics; Statistical physics; Computer science; Mathematics; Quantum mechanics; Mathematical analysis; Molecule; Pure mathematics","authors":[{"name":"Jiřı́ Pittner","is_ca":false},{"name":"Xiangzhu Li","is_ca":true},{"name":"Josef Paldus","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01577977105046521,"gpt":0.2857007029601059,"spread":0.2699209319096407,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009675301,0.0009283818,0.001744718,0.0007471307,0.001428424,0.0009864917,0.00594777,0.002419712,0.004310392],"category_scores_gemma":[0.0009563544,0.0004789629,0.001289786,0.00195715,0.001092219,0.001382309,0.0009210953,0.001900236,0.002263724],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001191524,"about_ca_system_score_gemma":0.002066888,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006266573,"about_ca_topic_score_gemma":0.00871561,"domain_scores_codex":[0.9994426,0.0002044318,0.00002049324,0.00004913888,0.0002283648,0.00005492388],"domain_scores_gemma":[0.9994912,0.0001041394,0.00003192269,0.0002050533,0.0001164342,0.00005118502],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001250092,0.000191145,0.0003384802,0.0005006649,0.0001011678,0.0004229341,0.0001296077,0.6726578,0.01370809,0.2790218,0.007023918,0.02577933],"study_design_scores_gemma":[0.00002763904,0.00003234865,0.00006532327,0.000008950889,0.00001018677,0.00003797373,0.00001130926,0.9795877,0.002621128,0.01282835,0.004727557,0.00004148958],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.04755535,0.001183977,0.9329695,0.0008686719,0.0002686066,0.0003794333,0.001120374,0.001204655,0.01444933],"genre_scores_gemma":[0.2198615,0.001040435,0.7656898,0.0005089832,0.0001193893,0.001989296,0.001089327,0.0006737938,0.009027392],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.006266573,"threshold_uncertainty_score":0.01441973,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null}]}