{"id":"https://openalex.org/W7213333175","doi":"https://doi.org/10.48550/arxiv.2609.14569","title":"Evaluation of optimisation and Bayesian inference methods for reaction rates in atmospheric chemical mechanisms","display_name":"Evaluation of optimisation and Bayesian inference methods for reaction rates in atmospheric chemical mechanisms","publication_year":2026,"publication_date":"2026-09-13","ids":{"openalex":"https://openalex.org/W7213333175","doi":"https://doi.org/10.48550/arxiv.2609.14569"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.14569","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.14569","pdf_url":"https://arxiv.org/pdf/2609.14569","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2609.14569","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5120057684","display_name":"Valery Ashu","orcid":"https://orcid.org/0009-0006-5971-646X","observed_orcids":["https://orcid.org/0009-0006-5971-646X"]},"institutions":[{"id":"https://openalex.org/I63548447","display_name":"Lappeenranta-Lahti University of Technology","ror":"https://ror.org/0208vgz68","country_code":"FI","type":"education","lineage":["https://openalex.org/I63548447"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Ashu, Valery","raw_affiliation_strings":["Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","Department of Computational Engineering , LUT University , , 15210 , Lahti , Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","institution_ids":[]},{"raw_affiliation_string":"Department of Computational Engineering , LUT University , , 15210 , Lahti , Finland","institution_ids":["https://openalex.org/I63548447"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5151765427","display_name":"Wenqing Peng","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Peng, Wenqing","raw_affiliation_strings":["Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","Institute for Atmospheric and Earth System Research / Physics , Faculty of Science , University of Helsinki , 00014 , Helsinki , Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","institution_ids":[]},{"raw_affiliation_string":"Institute for Atmospheric and Earth System Research / Physics , Faculty of Science , University of Helsinki , 00014 , Helsinki , Finland","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101923745","display_name":"Zhi-Song Liu","orcid":"https://orcid.org/0000-0003-4507-3097","observed_orcids":["https://orcid.org/0000-0003-4507-3097"]},"institutions":[{"id":"https://openalex.org/I63548447","display_name":"Lappeenranta-Lahti University of Technology","ror":"https://ror.org/0208vgz68","country_code":"FI","type":"education","lineage":["https://openalex.org/I63548447"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Liu, Zhi-Song","raw_affiliation_strings":["Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","Department of Computational Engineering , LUT University , , 15210 , Lahti , Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","institution_ids":[]},{"raw_affiliation_string":"Department of Computational Engineering , LUT University , , 15210 , Lahti , Finland","institution_ids":["https://openalex.org/I63548447"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5135432880","display_name":"Heikki Haario","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63548447","display_name":"Lappeenranta-Lahti University of Technology","ror":"https://ror.org/0208vgz68","country_code":"FI","type":"education","lineage":["https://openalex.org/I63548447"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Haario, Heikki","raw_affiliation_strings":["Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","Department of Computational Engineering , LUT University , , 15210 , Lahti , Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","institution_ids":[]},{"raw_affiliation_string":"Department of Computational Engineering , LUT University , , 15210 , Lahti , Finland","institution_ids":["https://openalex.org/I63548447"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5151835575","display_name":"Andreas Rupp","orcid":"https://orcid.org/0000-0001-5527-7187","observed_orcids":["https://orcid.org/0000-0001-5527-7187"]},"institutions":[{"id":"https://openalex.org/I91712215","display_name":"Saarland University","ror":"https://ror.org/01jdpyv68","country_code":"DE","type":"education","lineage":["https://openalex.org/I91712215"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Rupp, Andreas","raw_affiliation_strings":["Saarland University , Campus E1.1 , 66123 , Saarbr\u00fccken , Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Saarland University , Campus E1.1 , 66123 , Saarbr\u00fccken , Germany","institution_ids":["https://openalex.org/I91712215"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119921830","display_name":"Taiwo Ashu","orcid":"https://orcid.org/0000-0002-0724-3676","observed_orcids":["https://orcid.org/0000-0002-0724-3676"]},"institutions":[{"id":"https://openalex.org/I63548447","display_name":"Lappeenranta-Lahti University of Technology","ror":"https://ror.org/0208vgz68","country_code":"FI","type":"education","lineage":["https://openalex.org/I63548447"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Ashu, Taiwo","raw_affiliation_strings":["Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","Department of Computational Engineering , LUT University , , 15210 , Lahti , Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","institution_ids":[]},{"raw_affiliation_string":"Department of Computational Engineering , LUT University , , 15210 , Lahti , Finland","institution_ids":["https://openalex.org/I63548447"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058356055","display_name":"Petri S. Clusius","orcid":"https://orcid.org/0000-0003-3121-0775","observed_orcids":["https://orcid.org/0000-0003-3121-0775"]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Clusius, Petri","raw_affiliation_strings":["Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","Institute for Atmospheric and Earth System Research / Physics , Faculty of Science , University of Helsinki , 00014 , Helsinki , Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","institution_ids":[]},{"raw_affiliation_string":"Institute for Atmospheric and Earth System Research / Physics , Faculty of Science , University of Helsinki , 00014 , Helsinki , Finland","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051409058","display_name":"Lukas Pichelstorfer","orcid":"https://orcid.org/0000-0001-9470-257X","observed_orcids":["https://orcid.org/0000-0001-9470-257X"]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Pichelstorfer, Lukas","raw_affiliation_strings":["Institute for Atmospheric and Earth System Research / Physics , Faculty of Science , University of Helsinki , 00014 , Helsinki , Finland","pi-numerics , Neumarkt am W. , 5202 , Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Atmospheric and Earth System Research / Physics , Faculty of Science , University of Helsinki , 00014 , Helsinki , Finland","institution_ids":["https://openalex.org/I133731052"]},{"raw_affiliation_string":"pi-numerics , Neumarkt am W. , 5202 , Austria","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5130169710","display_name":"Zihao Fu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Fu, Zihao","raw_affiliation_strings":["Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","Institute for Atmospheric and Earth System Research / Physics , Faculty of Science , University of Helsinki , 00014 , Helsinki , Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Atmospheric Modelling Center-Lahti , 15140 , 15140 , Lahti , Finland","institution_ids":[]},{"raw_affiliation_string":"Institute for Atmospheric and Earth System Research / Physics , Faculty of Science , University of Helsinki , 00014 , Helsinki , Finland","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5128989524","display_name":"Michael Boy","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Boy, Michael","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10075","display_name":"Atmospheric chemistry and aerosols","score":0.9603999853134155,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10075","display_name":"Atmospheric chemistry and aerosols","score":0.9603999853134155,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11588","display_name":"Atmospheric and Environmental Gas Dynamics","score":0.006899999920278788,"subfield":{"id":"https://openalex.org/subfields/2306","display_name":"Global and Planetary Change"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10117","display_name":"Advanced Combustion Engine Technologies","score":0.006599999964237213,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/rate-constants","display_name":"rate constants","score":0.8059999942779541},{"id":"https://openalex.org/keywords/atmospheric-chemical-mechanisms","display_name":"atmospheric chemical mechanisms","score":0.9890000224113464},{"id":"https://openalex.org/keywords/autoxidation","display_name":"autoxidation","score":0.9580000042915344},{"id":"https://openalex.org/keywords/inverse-problems","display_name":"inverse problems","score":0.6449999809265137},{"id":"https://openalex.org/keywords/parameter-identifiability","display_name":"parameter identifiability","score":0.8270000219345093},{"id":"https://openalex.org/keywords/markov-chain-monte-carlo","display_name":"Markov chain Monte Carlo","score":0.984000027179718},{"id":"https://openalex.org/keywords/bayesian-inference","display_name":"Bayesian inference","score":0.8539999723434448},{"id":"https://openalex.org/keywords/parameter-uncertainty","display_name":"parameter uncertainty","score":0.7369999885559082},{"id":"https://openalex.org/keywords/high-resolution-mass-spectrometry","display_name":"high-resolution mass spectrometry","score":0.8930000066757202},{"id":"https://openalex.org/keywords/synthetic-data","display_name":"synthetic data","score":0.5490000247955322},{"id":"https://openalex.org/keywords/signal-to-noise-ratio","display_name":"signal-to-noise ratio","score":0.7080000042915344}],"concepts":[{"id":"https://openalex.org/C111350023","wikidata":"https://www.wikidata.org/wiki/Q1191869","display_name":"Markov chain Monte Carlo","level":3,"score":0.7544000148773193},{"id":"https://openalex.org/C107673813","wikidata":"https://www.wikidata.org/wiki/Q812534","display_name":"Bayesian probability","level":2,"score":0.6097000241279602},{"id":"https://openalex.org/C57830394","wikidata":"https://www.wikidata.org/wiki/Q278079","display_name":"Posterior probability","level":3,"score":0.5893999934196472},{"id":"https://openalex.org/C160234255","wikidata":"https://www.wikidata.org/wiki/Q812535","display_name":"Bayesian inference","level":3,"score":0.5078999996185303},{"id":"https://openalex.org/C122770356","wikidata":"https://www.wikidata.org/wiki/Q1656753","display_name":"Identifiability","level":2,"score":0.49900001287460327},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.39410001039505005},{"id":"https://openalex.org/C41426520","wikidata":"https://www.wikidata.org/wiki/Q1192065","display_name":"Point estimation","level":2,"score":0.3756999969482422},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.36820000410079956},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.35760000348091125},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3531000018119812},{"id":"https://openalex.org/C160920958","wikidata":"https://www.wikidata.org/wiki/Q7662746","display_name":"Synthetic data","level":2,"score":0.3456999957561493},{"id":"https://openalex.org/C98763669","wikidata":"https://www.wikidata.org/wiki/Q176645","display_name":"Markov chain","level":2,"score":0.3393999934196472},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33889999985694885},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.3361999988555908},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.3327000141143799},{"id":"https://openalex.org/C99498987","wikidata":"https://www.wikidata.org/wiki/Q2210247","display_name":"Noise (video)","level":3,"score":0.3312000036239624},{"id":"https://openalex.org/C177769412","wikidata":"https://www.wikidata.org/wiki/Q278090","display_name":"Prior probability","level":3,"score":0.31940001249313354},{"id":"https://openalex.org/C2776214188","wikidata":"https://www.wikidata.org/wiki/Q408386","display_name":"Inference","level":2,"score":0.3140999972820282},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.3012999892234802},{"id":"https://openalex.org/C175113610","wikidata":"https://www.wikidata.org/wiki/Q3394849","display_name":"Reaction rate","level":3,"score":0.29820001125335693},{"id":"https://openalex.org/C135252773","wikidata":"https://www.wikidata.org/wiki/Q1567213","display_name":"Inverse problem","level":2,"score":0.2892000079154968},{"id":"https://openalex.org/C158424031","wikidata":"https://www.wikidata.org/wiki/Q1191905","display_name":"Gibbs sampling","level":3,"score":0.28540000319480896},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.2831999957561493},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.27799999713897705},{"id":"https://openalex.org/C167928553","wikidata":"https://www.wikidata.org/wiki/Q1376021","display_name":"Estimation theory","level":2,"score":0.27570000290870667},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.2750000059604645},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.26589998602867126},{"id":"https://openalex.org/C159886148","wikidata":"https://www.wikidata.org/wiki/Q176645","display_name":"Markov process","level":2,"score":0.2619999945163727}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.14569","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.14569","pdf_url":"https://arxiv.org/pdf/2609.14569","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2609.14569","doi":"https://doi.org/10.48550/arxiv.2609.14569","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.14569","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2609.14569","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.14569","pdf_url":"https://arxiv.org/pdf/2609.14569","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G6564546405","display_name":null,"funder_award_id":"577175348","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320321726","display_name":"Suomen Kulttuurirahasto","ror":"https://ror.org/027xav248"},{"id":"https://openalex.org/F4320322725","display_name":"China Scholarship Council","ror":"https://ror.org/04atp4p48"},{"id":"https://openalex.org/F4320335024","display_name":"P\u00e4ij\u00e4t-H\u00e4meen Rahasto","ror":null},{"id":"https://openalex.org/F4320335032","display_name":"H\u00e4meen Rahasto","ror":"https://ror.org/027xav248"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7213333175.pdf","grobid_xml":"https://content.openalex.org/works/W7213333175.grobid-xml"},"referenced_works_count":18,"referenced_works":["https://openalex.org/W1842822474","https://openalex.org/W1975147762","https://openalex.org/W2044724516","https://openalex.org/W2045617521","https://openalex.org/W2057967501","https://openalex.org/W2071544114","https://openalex.org/W2107743927","https://openalex.org/W2144923407","https://openalex.org/W2156854752","https://openalex.org/W2913240571","https://openalex.org/W2917630884","https://openalex.org/W2944582815","https://openalex.org/W2975724601","https://openalex.org/W4298003460","https://openalex.org/W4400467977","https://openalex.org/W4412033694","https://openalex.org/W4417085129","https://openalex.org/W7128159624"],"related_works":["https://openalex.org/W7211914975","https://openalex.org/W2112492416","https://openalex.org/W4415428533","https://openalex.org/W4412033694","https://openalex.org/W4231170491","https://openalex.org/W4317651218","https://openalex.org/W2034002261","https://openalex.org/W4385751129","https://openalex.org/W4410775009","https://openalex.org/W1958051428"],"abstract_inverted_index":{"Constraining":[0],"reaction":[1,22,173],"rate":[2,67,83,116,148],"coefficients":[3,84],"is":[4,213,220],"a":[5,41],"central":[6],"challenge":[7],"in":[8,145,228],"the":[9,70,79,114,119,130,147,195],"development":[10],"of":[11,65,82,194],"explicit":[12],"atmospheric":[13],"chemical":[14],"mechanisms,":[15],"particularly":[16],"for":[17,40,215,222],"autoxidation":[18,43],"systems":[19],"where":[20],"many":[21,171],"pathways":[23],"are":[24,55,91],"only":[25],"indirectly":[26],"observed":[27],"through":[28],"high-resolution":[29],"mass":[30,167,197],"spectrometry.":[31],"In":[32],"this":[33],"study,":[34],"we":[35],"evaluate":[36],"rate-coefficient":[37],"optimisation":[38,212],"methods":[39,90,111,207],"toy-case":[42],"mechanism":[44],"using":[45,93],"synthetic":[46,108],"data":[47],"with":[48,118,191],"known":[49,115],"ground":[50],"truth.":[51],"Two":[52],"complementary":[53,209],"approaches":[54],"compared:":[56],"ODE-constrained":[57],"neural-network":[58,120,211],"optimisation,":[59],"which":[60,77],"provides":[61],"efficient":[62],"point":[63,124],"estimates":[64],"uncertain":[66],"coefficients,":[68,117],"and":[69,85,97,106,164,204,226],"Markov":[71],"Chain":[72],"Monte":[73],"Carlo":[74],"(MCMC)":[75],"approach,":[76],"samples":[78],"posterior":[80,151],"distribution":[81],"quantifies":[86],"parameter":[87,184],"uncertainty.":[88],"The":[89,150],"tested":[92],"direct":[94],"concentration":[95],"observations":[96,99],"mass-spectral":[98,155],"under":[100],"different":[101],"noise":[102],"levels.":[103],"For":[104],"unperturbed":[105],"low-noise":[107],"observations,":[109],"both":[110],"converged":[112],"towards":[113],"optimiser":[121],"providing":[122],"faster":[123],"estimates.":[125],"Under":[126],"high-noise":[127,166],"conditions":[128],"(with":[129],"signal-to-noise":[131],"ratio":[132],"approximately":[133],"S":[134],"/":[135],"N":[136],"=":[137],"1),":[138],"however,":[139],"MCMC":[140,188,219],"was":[141],"substantially":[142],"more":[143],"robust":[144],"recovering":[146],"coefficients.":[149],"analysis":[152],"shows":[153,181],"that":[154,165,202],"aggregation":[156],"broadens":[157],"credible":[158],"intervals":[159],"even":[160],"at":[161],"low":[162],"noise,":[163],"spectra":[168],"can":[169],"leave":[170],"individual":[172],"rates":[174],"weakly":[175],"identifiable.":[176],"Posterior":[177],"predictive":[178],"validation":[179],"nevertheless":[180],"how":[182],"broad":[183],"uncertainty":[185],"constrained":[186],"by":[187],"remains":[189],"consistent":[190],"accurate":[192],"reproduction":[193],"observable":[196],"spectrum.":[198],"These":[199],"results":[200],"demonstrate":[201],"point-estimation":[203],"Bayesian":[205],"sampling":[206],"provide":[208],"information:":[210],"effective":[214],"informative":[216],"data,":[217],"whereas":[218],"essential":[221],"diagnosing":[223],"uncertainty,":[224],"non-uniqueness,":[225],"identifiability":[227],"noisy":[229],"or":[230],"aggregated":[231],"inverse":[232],"problems.":[233]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-09-16T00:00:00"}
