{"id":"https://openalex.org/W4407782420","doi":"https://doi.org/10.1021/acs.jcim.4c02273","title":"High-Throughput Optimization of a High-Pressure Catalytic Reaction","display_name":"High-Throughput Optimization of a High-Pressure Catalytic Reaction","publication_year":2025,"publication_date":"2025-02-20","ids":{"openalex":"https://openalex.org/W4407782420","doi":"https://doi.org/10.1021/acs.jcim.4c02273","pmid":"https://pubmed.ncbi.nlm.nih.gov/39977660"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c02273","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02273","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088726314","display_name":"Yusuke Tanabe","orcid":null},"institutions":[{"id":"https://openalex.org/I168192097","display_name":"Mitsubishi Chemical (Japan)","ror":"https://ror.org/05d8avs16","country_code":"JP","type":"company","lineage":["https://openalex.org/I168192097"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Yusuke Tanabe","raw_affiliation_strings":["Mitsubishi Chemical Corporation (MCC)","Science & Innovation Center"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Mitsubishi Chemical Corporation (MCC)","institution_ids":["https://openalex.org/I168192097"]},{"raw_affiliation_string":"Science & Innovation Center","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114482966","display_name":"Hiroki Sugisawa","orcid":null},"institutions":[{"id":"https://openalex.org/I168192097","display_name":"Mitsubishi Chemical (Japan)","ror":"https://ror.org/05d8avs16","country_code":"JP","type":"company","lineage":["https://openalex.org/I168192097"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroki Sugisawa","raw_affiliation_strings":["Mitsubishi Chemical Corporation (MCC)","Science & Innovation Center"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Mitsubishi Chemical Corporation (MCC)","institution_ids":["https://openalex.org/I168192097"]},{"raw_affiliation_string":"Science & Innovation Center","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075879552","display_name":"Tomohisa Miyazawa","orcid":"https://orcid.org/0000-0002-4630-5649"},"institutions":[{"id":"https://openalex.org/I73613424","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54","country_code":"JP","type":"government","lineage":["https://openalex.org/I73613424"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Tomohisa Miyazawa","raw_affiliation_strings":["Interdisciplinary Research Center for Catalytic Chemistry, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Interdisciplinary Research Center for Catalytic Chemistry, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan","institution_ids":["https://openalex.org/I73613424"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103163418","display_name":"Kazuhiro Hotta","orcid":"https://orcid.org/0000-0002-5675-8713"},"institutions":[{"id":"https://openalex.org/I168192097","display_name":"Mitsubishi Chemical (Japan)","ror":"https://ror.org/05d8avs16","country_code":"JP","type":"company","lineage":["https://openalex.org/I168192097"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kazuhiro Hotta","raw_affiliation_strings":["Mitsubishi Chemical Corporation (MCC)","Science & Innovation Center"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Mitsubishi Chemical Corporation (MCC)","institution_ids":["https://openalex.org/I168192097"]},{"raw_affiliation_string":"Science & Innovation Center","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067218713","display_name":"Kazuya Shiratori","orcid":null},"institutions":[{"id":"https://openalex.org/I168192097","display_name":"Mitsubishi Chemical (Japan)","ror":"https://ror.org/05d8avs16","country_code":"JP","type":"company","lineage":["https://openalex.org/I168192097"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kazuya Shiratori","raw_affiliation_strings":["Mitsubishi Chemical Corporation (MCC)","Science & Innovation Center"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Mitsubishi Chemical Corporation (MCC)","institution_ids":["https://openalex.org/I168192097"]},{"raw_affiliation_string":"Science & Innovation Center","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5002800090","display_name":"Tadahiro Fujitani","orcid":"https://orcid.org/0000-0002-1225-3246"},"institutions":[{"id":"https://openalex.org/I73613424","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54","country_code":"JP","type":"government","lineage":["https://openalex.org/I73613424"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Tadahiro Fujitani","raw_affiliation_strings":["Interdisciplinary Research Center for Catalytic Chemistry, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan"],"raw_orcid":"https://orcid.org/0000-0002-1225-3246","affiliations":[{"raw_affiliation_string":"Interdisciplinary Research Center for Catalytic Chemistry, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan","institution_ids":["https://openalex.org/I73613424"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5002800090","https://openalex.org/A5088726314"],"corresponding_institution_ids":["https://openalex.org/I168192097","https://openalex.org/I73613424"],"apc_list":null,"apc_paid":null,"fwci":1.4155,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.78636602,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":98},"biblio":{"volume":"65","issue":"5","first_page":"2245","last_page":"2250"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"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/throughput","display_name":"Throughput","score":0.7523378729820251},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.719723641872406},{"id":"https://openalex.org/keywords/high-pressure","display_name":"High pressure","score":0.6082639098167419},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4694110155105591},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3876894414424896},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.20530477166175842},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.13536465167999268},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.08700135350227356},{"id":"https://openalex.org/keywords/telecommunications","display_name":"Telecommunications","score":0.0813245177268982}],"concepts":[{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.7523378729820251},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.719723641872406},{"id":"https://openalex.org/C2984729377","wikidata":"https://www.wikidata.org/wiki/Q5757669","display_name":"High pressure","level":2,"score":0.6082639098167419},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4694110155105591},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3876894414424896},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.20530477166175842},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.13536465167999268},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08700135350227356},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.0813245177268982},{"id":"https://openalex.org/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000447","descriptor_name":"Aldehydes","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":false},{"descriptor_ui":"D000447","descriptor_name":"Aldehydes","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":false},{"descriptor_ui":"D000447","descriptor_name":"Aldehydes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000447","descriptor_name":"Aldehydes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000447","descriptor_name":"Aldehydes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002245","descriptor_name":"Carbon Dioxide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002245","descriptor_name":"Carbon Dioxide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002245","descriptor_name":"Carbon Dioxide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011312","descriptor_name":"Pressure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011312","descriptor_name":"Pressure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011312","descriptor_name":"Pressure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D052578","descriptor_name":"Ionic Liquids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D052578","descriptor_name":"Ionic Liquids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D052578","descriptor_name":"Ionic Liquids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c02273","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02273","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:39977660","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39977660","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.46000000834465027}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1972729485","https://openalex.org/W2006462968","https://openalex.org/W2051796629","https://openalex.org/W2081004916","https://openalex.org/W2090899888","https://openalex.org/W2103917753","https://openalex.org/W2122132793","https://openalex.org/W2159350605","https://openalex.org/W2557944303","https://openalex.org/W2734527827","https://openalex.org/W2982764516","https://openalex.org/W2997012582","https://openalex.org/W3015692433","https://openalex.org/W3042021489","https://openalex.org/W3083862942","https://openalex.org/W3098893481","https://openalex.org/W3128474010","https://openalex.org/W3193308761","https://openalex.org/W4211046907","https://openalex.org/W4310960151","https://openalex.org/W4371784735","https://openalex.org/W4386898725","https://openalex.org/W4389132715","https://openalex.org/W4389132751","https://openalex.org/W4391065326","https://openalex.org/W4392198327"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487"],"abstract_inverted_index":{"High-throughput":[0],"optimization":[1,16,51,93],"of":[2,10,52,77,80,102,111],"a":[3,20,40,75],"hydroformylation":[4],"reaction":[5],"using":[6],"CO":[7,11,24],"2":[8,25,28],"instead":[9],"was":[12,94],"performed":[13],"through":[14,44,99],"Bayesian":[15],"in":[17,71],"combination":[18,76,101],"with":[19,74,86,89],"high-throughput":[21],"screening":[22],"system.":[23],"and":[26,82,105],"H":[27],"pressure":[29],"as":[30,32],"well":[31],"catalyst":[33,45,113],"composition":[34,46],"were":[35],"efficiently":[36],"optimized":[37],"by":[38,64],"transferring":[39],"surrogate":[41],"model,":[42],"constructed":[43],"optimization,":[47],"for":[48,116],"the":[49,53,61,72,100,109],"comprehensive":[50],"entire":[54],"search":[55],"space.":[56],"This":[57],"method":[58],"successfully":[59],"increased":[60],"aldehyde":[62],"yield":[63],"1.5":[65],"times":[66],"compared":[67],"to":[68],"that":[69],"reported":[70],"literature":[73],"small":[78],"amounts":[79],"Rh":[81],"Ru":[83],"catalysts":[84],"combined":[85],"ionic":[87],"liquid":[88],"chloride":[90],"ions.":[91],"The":[92],"completed":[95],"within":[96],"1\u20132":[97],"months":[98],"AI,":[103],"robotics,":[104],"human":[106],"expertise,":[107],"demonstrating":[108],"feasibility":[110],"rapid":[112],"development,":[114],"even":[115],"high-pressure":[117],"reactions.":[118]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}
