{"id":"https://openalex.org/W4400147458","doi":"https://doi.org/10.1016/j.chroma.2024.465127","title":"Improved hydrophobic subtraction model of reversed-phase liquid chromatography selectivity based on a large dataset with a focus on isomer selectivity","display_name":"Improved hydrophobic subtraction model of reversed-phase liquid chromatography selectivity based on a large dataset with a focus on isomer selectivity","publication_year":2024,"publication_date":"2024-04-02","ids":{"openalex":"https://openalex.org/W4400147458","doi":"https://doi.org/10.1016/j.chroma.2024.465127","pmid":"https://pubmed.ncbi.nlm.nih.gov/39053256"},"language":"en","primary_location":{"id":"doi:10.1016/j.chroma.2024.465127","doi":"https://doi.org/10.1016/j.chroma.2024.465127","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.chroma.2024.465127","pdf_url":"https://www.sciencedirect.com/science/article/am/pii/S0021967324005016","source":{"id":"https://openalex.org/S176136234","display_name":"Journal of Chromatography A","issn_l":"0021-9673","issn":["0021-9673","1873-3778"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","doyens","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"Journal of Chromatography A","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://www.sciencedirect.com/science/article/am/pii/S0021967324005016","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5035307669","display_name":"Sarah C. Rutan","orcid":"https://orcid.org/0000-0001-7718-1936","observed_orcids":["https://orcid.org/0000-0001-7718-1936"]},"institutions":[{"id":"https://openalex.org/I184840846","display_name":"Virginia Commonwealth University","ror":"https://ror.org/02nkdxk79","country_code":"US","type":"education","lineage":["https://openalex.org/I184840846"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sarah C. Rutan","raw_affiliation_strings":["Department of Chemistry, Virginia Commonwealth University, Box 842006, Richmond, VA 23284-2006, USA"],"raw_orcid":"https://orcid.org/0000-0001-7718-1936","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Virginia Commonwealth University, Box 842006, Richmond, VA 23284-2006, USA","institution_ids":["https://openalex.org/I184840846"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088726698","display_name":"Trevor J. Kempen","orcid":"https://orcid.org/0009-0000-1620-7311","observed_orcids":["https://orcid.org/0009-0000-1620-7311"]},"institutions":[{"id":"https://openalex.org/I13913294","display_name":"Gustavus Adolphus College","ror":"https://ror.org/007q4yk54","country_code":"US","type":"education","lineage":["https://openalex.org/I13913294"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Trevor Kempen","raw_affiliation_strings":["Department of Chemistry, Gustavus Adolphus College, 800 W. College Ave., St. Peter, MN 56082, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Gustavus Adolphus College, 800 W. College Ave., St. Peter, MN 56082, USA","institution_ids":["https://openalex.org/I13913294"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050401420","display_name":"Tina A. Dahlseid","orcid":"https://orcid.org/0000-0001-8385-5706","observed_orcids":["https://orcid.org/0000-0001-8385-5706"]},"institutions":[{"id":"https://openalex.org/I13913294","display_name":"Gustavus Adolphus College","ror":"https://ror.org/007q4yk54","country_code":"US","type":"education","lineage":["https://openalex.org/I13913294"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tina Dahlseid","raw_affiliation_strings":["Department of Chemistry, Gustavus Adolphus College, 800 W. College Ave., St. Peter, MN 56082, USA"],"raw_orcid":"https://orcid.org/0000-0001-8385-5706","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Gustavus Adolphus College, 800 W. College Ave., St. Peter, MN 56082, USA","institution_ids":["https://openalex.org/I13913294"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5094328416","display_name":"Zachary Kruger","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I13913294","display_name":"Gustavus Adolphus College","ror":"https://ror.org/007q4yk54","country_code":"US","type":"education","lineage":["https://openalex.org/I13913294"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Zachary Kruger","raw_affiliation_strings":["Department of Chemistry, Gustavus Adolphus College, 800 W. College Ave., St. Peter, MN 56082, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Gustavus Adolphus College, 800 W. College Ave., St. Peter, MN 56082, USA","institution_ids":["https://openalex.org/I13913294"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089528529","display_name":"Bob W.J. Pirok","orcid":"https://orcid.org/0000-0002-4558-3778","observed_orcids":["https://orcid.org/0000-0002-4558-3778"]},"institutions":[{"id":"https://openalex.org/I13913294","display_name":"Gustavus Adolphus College","ror":"https://ror.org/007q4yk54","country_code":"US","type":"education","lineage":["https://openalex.org/I13913294"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bob Pirok","raw_affiliation_strings":["Department of Chemistry, Gustavus Adolphus College, 800 W. College Ave., St. Peter, MN 56082, USA"],"raw_orcid":"https://orcid.org/0000-0002-4558-3778","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Gustavus Adolphus College, 800 W. College Ave., St. Peter, MN 56082, USA","institution_ids":["https://openalex.org/I13913294"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087782335","display_name":"Jonathan G. Shackman","orcid":"https://orcid.org/0009-0006-1984-933X","observed_orcids":["https://orcid.org/0009-0006-1984-933X"]},"institutions":[{"id":"https://openalex.org/I4210091812","display_name":"Bristol-Myers Squibb (United States)","ror":"https://ror.org/00gtmwv55","country_code":"US","type":"company","lineage":["https://openalex.org/I4210091812"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jonathan G. Shackman","raw_affiliation_strings":["Chemical Process Development, Bristol Myers Squibb, 1 Squibb Dr., New Brunswick, NJ 08903, USA"],"raw_orcid":"https://orcid.org/0009-0006-1984-933X","affiliations":[{"raw_affiliation_string":"Chemical Process Development, Bristol Myers Squibb, 1 Squibb Dr., New Brunswick, NJ 08903, USA","institution_ids":["https://openalex.org/I4210091812"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100684179","display_name":"Yiyang Zhou","orcid":"https://orcid.org/0000-0002-9165-6042","observed_orcids":["https://orcid.org/0000-0002-9165-6042"]},"institutions":[{"id":"https://openalex.org/I4210091812","display_name":"Bristol-Myers Squibb (United States)","ror":"https://ror.org/00gtmwv55","country_code":"US","type":"company","lineage":["https://openalex.org/I4210091812"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yiyang Zhou","raw_affiliation_strings":["Chemical Process Development, Bristol Myers Squibb, 1 Squibb Dr., New Brunswick, NJ 08903, USA"],"raw_orcid":"https://orcid.org/0000-0002-9165-6042","affiliations":[{"raw_affiliation_string":"Chemical Process Development, Bristol Myers Squibb, 1 Squibb Dr., New Brunswick, NJ 08903, USA","institution_ids":["https://openalex.org/I4210091812"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038925634","display_name":"Qinggang Wang","orcid":"https://orcid.org/0000-0003-1851-7078","observed_orcids":["https://orcid.org/0000-0003-1851-7078"]},"institutions":[{"id":"https://openalex.org/I4210091812","display_name":"Bristol-Myers Squibb (United States)","ror":"https://ror.org/00gtmwv55","country_code":"US","type":"company","lineage":["https://openalex.org/I4210091812"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Qinggang Wang","raw_affiliation_strings":["Chemical Process Development, Bristol Myers Squibb, 1 Squibb Dr., New Brunswick, NJ 08903, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Process Development, Bristol Myers Squibb, 1 Squibb Dr., New Brunswick, NJ 08903, USA","institution_ids":["https://openalex.org/I4210091812"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013708115","display_name":"Dwight R. Stoll","orcid":"https://orcid.org/0000-0002-4070-9132","observed_orcids":["https://orcid.org/0000-0002-4070-9132"]},"institutions":[{"id":"https://openalex.org/I13913294","display_name":"Gustavus Adolphus College","ror":"https://ror.org/007q4yk54","country_code":"US","type":"education","lineage":["https://openalex.org/I13913294"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Dwight R. Stoll","raw_affiliation_strings":["Department of Chemistry, Gustavus Adolphus College, 800 W. College Ave., St. Peter, MN 56082, USA. Electronic address: dstoll@gustavus.edu"],"raw_orcid":"https://orcid.org/0000-0002-4070-9132","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Gustavus Adolphus College, 800 W. College Ave., St. Peter, MN 56082, USA. Electronic address: dstoll@gustavus.edu","institution_ids":["https://openalex.org/I13913294"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5013708115"],"corresponding_institution_ids":["https://openalex.org/I13913294"],"apc_list":{"value":3630,"currency":"USD","value_usd":3630},"apc_paid":null,"fwci":1.8917,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.83639208,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"1731","issue":null,"first_page":"465127","last_page":"465127"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11460","display_name":"Analytical Methods in Pharmaceuticals","score":0.005900000222027302,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13128","display_name":"Chromatography in Natural Products","score":0.000699999975040555,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/reversed-phase-liquid-chromatography","display_name":"reversed-phase liquid chromatography","score":0.9430000185966492},{"id":"https://openalex.org/keywords/isomer-selectivity","display_name":"isomer selectivity","score":0.847000002861023},{"id":"https://openalex.org/keywords/cis-trans-isomers","display_name":"cis-trans isomers","score":0.8859999775886536},{"id":"https://openalex.org/keywords/octanol-water-partition-coefficient","display_name":"octanol-water partition coefficient","score":0.8299999833106995},{"id":"https://openalex.org/keywords/retention-factor","display_name":"retention factor","score":0.3959999978542328},{"id":"https://openalex.org/keywords/active-pharmaceutical-ingredients","display_name":"active pharmaceutical ingredients","score":0.6359999775886536},{"id":"https://openalex.org/keywords/method-development","display_name":"method development","score":0.5249999761581421},{"id":"https://openalex.org/keywords/data-driven-predictive-models","display_name":"data-driven predictive models","score":0.42800000309944153}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.936771810054779},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.8985036611557007},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.7372106313705444},{"id":"https://openalex.org/C116817701","wikidata":"https://www.wikidata.org/wiki/Q5955221","display_name":"Hydrophilic interaction chromatography","level":3,"score":0.6369302272796631},{"id":"https://openalex.org/C45188465","wikidata":"https://www.wikidata.org/wiki/Q645497","display_name":"Reversed-phase chromatography","level":3,"score":0.6015304327011108},{"id":"https://openalex.org/C192209626","wikidata":"https://www.wikidata.org/wiki/Q190909","display_name":"Focus (optics)","level":2,"score":0.4544650614261627},{"id":"https://openalex.org/C179998833","wikidata":"https://www.wikidata.org/wiki/Q381233","display_name":"High-performance liquid chromatography","level":2,"score":0.44499433040618896},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.4167078733444214},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1981564462184906},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.05847993493080139},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056148","descriptor_name":"Chromatography, Reverse-Phase","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1016/j.chroma.2024.465127","doi":"https://doi.org/10.1016/j.chroma.2024.465127","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.chroma.2024.465127","pdf_url":"https://www.sciencedirect.com/science/article/am/pii/S0021967324005016","source":{"id":"https://openalex.org/S176136234","display_name":"Journal of Chromatography A","issn_l":"0021-9673","issn":["0021-9673","1873-3778"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","doyens","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"Journal of Chromatography A","raw_type":"journal-article"},{"id":"doi:10.26434/chemrxiv-2024-mt2fp","doi":"https://doi.org/10.26434/chemrxiv-2024-mt2fp","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv-2024-mt2fp","pdf_url":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/660b4d3666c1381729702ceb/original/improved-hydrophobic-subtraction-model-of-reversed-phase-liquid-chromatography-selectivity-based-on-a-large-dataset-with-a-focus-on-isomer-selectivity.pdf","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmid:39053256","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39053256","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,"listed_in":[],"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 chromatography. A","raw_type":"Journal Article"},{"id":"pmh:oai:dare.uva.nl:openaire_cris_publications/33a50b5b-ebba-40d9-9491-ac956ae9827a","doi":null,"is_oa":false,"landing_page_url":"https://dare.uva.nl/personal/pure/en/publications/improved-hydrophobic-subtraction-model-of-reversedphase-liquid-chromatography-selectivity-based-on-a-large-dataset-with-a-focus-on-isomer-selectivity(33a50b5b-ebba-40d9-9491-ac956ae9827a).html","pdf_url":null,"source":{"id":"https://openalex.org/S4306400088","display_name":"UvA-DARE (University of Amsterdam)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I887064364","host_organization_name":"University of Amsterdam","host_organization_lineage":["https://openalex.org/I887064364"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Rutan, S C, Kempen, T, Dahlseid, T, Kruger, Z, Pirok, B, Shackman, J G, Zhou, Y, Wang, Q & Stoll, D R 2024, 'Improved hydrophobic subtraction model of reversed-phase liquid chromatography selectivity based on a large dataset with a focus on isomer selectivity', Journal of Chromatography A, vol. 1731, 465127. https://doi.org/10.1016/j.chroma.2024.465127","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1016/j.chroma.2024.465127","doi":"https://doi.org/10.1016/j.chroma.2024.465127","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.chroma.2024.465127","pdf_url":"https://www.sciencedirect.com/science/article/am/pii/S0021967324005016","source":{"id":"https://openalex.org/S176136234","display_name":"Journal of Chromatography A","issn_l":"0021-9673","issn":["0021-9673","1873-3778"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","doyens","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"Journal of Chromatography A","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G8414642030","display_name":"GOALI: Innovative Interfaces for Two-Dimensional Liquid Chromatography","funder_award_id":"2003734","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4400147458.pdf","grobid_xml":"https://content.openalex.org/works/W4400147458.grobid-xml"},"referenced_works_count":39,"referenced_works":["https://openalex.org/W18214448","https://openalex.org/W49519407","https://openalex.org/W121720478","https://openalex.org/W1970393939","https://openalex.org/W1971115280","https://openalex.org/W1980002593","https://openalex.org/W1990057135","https://openalex.org/W1991035511","https://openalex.org/W2004372324","https://openalex.org/W2027651572","https://openalex.org/W2048541355","https://openalex.org/W2051749417","https://openalex.org/W2070373344","https://openalex.org/W2073152209","https://openalex.org/W2078505365","https://openalex.org/W2081194480","https://openalex.org/W2090162906","https://openalex.org/W2100349128","https://openalex.org/W2111182545","https://openalex.org/W2154030185","https://openalex.org/W2527441454","https://openalex.org/W2806376870","https://openalex.org/W2898280479","https://openalex.org/W2908336004","https://openalex.org/W2936734734","https://openalex.org/W3025087706","https://openalex.org/W3094875782","https://openalex.org/W3153046048","https://openalex.org/W3202337775","https://openalex.org/W4244418789","https://openalex.org/W4285680008","https://openalex.org/W4319971282","https://openalex.org/W4323978409","https://openalex.org/W4376848598","https://openalex.org/W4382363846","https://openalex.org/W4386496092","https://openalex.org/W4387537295","https://openalex.org/W6600655081","https://openalex.org/W6668911662"],"related_works":["https://openalex.org/W3094875782","https://openalex.org/W4405302293","https://openalex.org/W2073152209","https://openalex.org/W6925237734","https://openalex.org/W4386496092","https://openalex.org/W2002674561","https://openalex.org/W2927641843","https://openalex.org/W2555272633","https://openalex.org/W4323978409","https://openalex.org/W2154030185"],"abstract_inverted_index":{"Reversed-phase":[0],"(RP)":[1],"liquid":[2],"chromatography":[3],"is":[4,21,222,355],"an":[5],"important":[6],"tool":[7],"for":[8,40,60,74,80,155,227,291,303,332,344],"the":[9,16,46,61,77,96,104,107,112,116,127,174,177,180,262,285,288,300,304,313,317,320,328,333,348,358,368,376],"characterization":[10],"of":[11,35,45,95,106,118,123,161,176,179,189,208,239,254,269,278,287,312,316,379,411],"materials":[12],"and":[13,100,173,193,197,205,214,235,293,299,365],"products":[14],"in":[15,24,121,136,276,319,347,357,371],"pharmaceutical":[17,191],"industry.":[18],"Method":[19],"development":[20],"still":[22],"challenging":[23],"this":[25,75,81,130,137,140,386],"application":[26,62],"space,":[27],"particularly":[28],"when":[29],"dealing":[30],"with":[31,265,385],"closely-related":[32],"compounds.":[33],"Models":[34],"chromatographic":[36],"selectivity":[37,59,124,258,306],"are":[38,49,51],"useful":[39],"predicting":[41],"which":[42,272],"columns":[43],"out":[44],"hundreds":[47],"that":[48,102,352],"available":[50],"likely":[52],"to":[53,110,165,203,274,341,360,373,402,406,414],"have":[54],"very":[55],"similar,":[56],"or":[57],"different,":[58],"at":[63,85,246,397],"hand.":[64],"The":[65,167,187,219],"hydrophobic":[66],"subtraction":[67],"model":[68,82,113,221,251],"(HSM1)":[69],"has":[70],"been":[71],"widely":[72],"employed":[73],"purpose;":[76],"column":[78],"database":[79],"currently":[83],"stands":[84],"750":[86],"columns.":[87],"In":[88,129,282],"previous":[89],"work":[90,135,354],"we":[91,132,383],"explored":[92],"a":[93,144,158,236,388],"refinement":[94],"original":[97],"HSM1":[98],"(HSM2)":[99],"found":[101],"increasing":[103],"size":[105],"dataset":[108,370],"used":[109],"train":[111],"dramatically":[114],"reduced":[115],"number":[117,188],"gross":[119],"errors":[120,268,275],"predictions":[122,253],"made":[125],"using":[126,230,259],"model.":[128,322,349],"paper":[131,387],"describe":[133],"further":[134],"direction":[138],"(HSM3),":[139],"time":[141],"based":[142,223],"on":[143,224],"much":[145,389],"larger":[146,390],"solute":[147],"set":[148,392],"(1014":[149],"solute/stationary":[150],"phase":[151,238,400],"combinations)":[152],"containing":[153],"selectivities":[154,290,335],"compounds":[156,229],"covering":[157],"broader":[159],"range":[160,170,175],"physicochemical":[162],"properties":[163],"compared":[164],"HSM1.":[166],"molecular":[168],"weight":[169],"was":[171,184,199,296],"doubled,":[172],"logarithm":[178],"octanol/water":[181],"partition":[182],"coefficients":[183],"increased":[185,200],"slightly.":[186],"active":[190],"ingredients":[192],"related":[194,210,413],"synthetic":[195],"intermediates":[196],"impurities":[198],"from":[201],"four":[202],"28,":[204],"ten":[206],"pairs":[207,327],"closely":[209],"structures":[211],"(e.g.,":[212],"geometric":[213,294,325],"cis-/trans-":[215],"isomers)":[216],"were":[217],"included.":[218],"HSM3":[220,321],"retention":[225,395],"measurements":[226],"75":[228],"13":[231],"RP":[232,415],"stationary":[233],"phases":[234],"mobile":[237,399],"40/60":[240],"acetonitrile/25":[241],"mM":[242],"ammonium":[243],"formate":[244],"buffer":[245],"pH":[247],"3.2.":[248],"This":[249,350],"data-driven":[250],"produced":[252],"ln":[255],"\u03b1":[256,277],"(chromatographic":[257],"ethylbenzene":[260],"as":[261],"reference":[263],"compound)":[264],"average":[266],"absolute":[267],"approximately":[270],"0.033,":[271],"corresponds":[273],"about":[279],"3":[280],"%.":[281],"some":[283,324],"cases,":[284],"prediction":[286],"trans-/cis-":[289],"positional":[292],"isomers":[295],"relatively":[297],"accurate,":[298],"driving":[301],"forces":[302],"observed":[305,334],"could":[307,336],"be":[308,338],"inferred":[309],"by":[310],"examination":[311],"relative":[314],"magnitudes":[315],"terms":[318,346],"For":[323],"isomer":[326],"interactions":[329],"mainly":[330],"responsible":[331],"not":[337],"rationalized":[339],"due":[340],"large":[342],"uncertainties":[343],"particular":[345],"suggests":[351],"more":[353],"needed":[356],"future":[359],"explore":[361],"other":[362,404],"HSM-type":[363],"models":[364],"continue":[366,374],"expanding":[367],"training":[369],"order":[372],"improving":[375],"predictive":[377],"accuracy":[378],"these":[380],"models.":[381],"Additionally,":[382],"release":[384],"data":[391],"(43,329":[393],"total":[394],"measurements)":[396],"multiple":[398],"compositions,":[401],"enable":[403],"researchers":[405],"pursue":[407],"their":[408],"own":[409],"lines":[410],"inquiry":[412],"selectivity.":[416]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":2}],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2024-06-30T00:00:00"}