{"id":"https://openalex.org/W1986170258","doi":"https://doi.org/10.1016/s0021-9673(03)00004-9","title":"Classification and regression tree analysis for molecular descriptor selection and retention prediction in chromatographic quantitative structure\u2013retention relationship studies","display_name":"Classification and regression tree analysis for molecular descriptor selection and retention prediction in chromatographic quantitative structure\u2013retention relationship studies","publication_year":2003,"publication_date":"2003-02-01","ids":{"openalex":"https://openalex.org/W1986170258","doi":"https://doi.org/10.1016/s0021-9673(03)00004-9","mag":"1986170258","pmid":"https://pubmed.ncbi.nlm.nih.gov/12641160"},"language":"en","primary_location":{"id":"doi:10.1016/s0021-9673(03)00004-9","doi":"https://doi.org/10.1016/s0021-9673(03)00004-9","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0021-9673(03)00004-9","pdf_url":null,"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":"publishedVersion","is_accepted":true,"is_published":true,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5091491947","display_name":"R. Put","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I13469542","display_name":"Vrije Universiteit Brussel","ror":"https://ror.org/006e5kg04","country_code":"BE","type":"education","lineage":["https://openalex.org/I13469542"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"R Put","raw_affiliation_strings":["ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium","institution_ids":["https://openalex.org/I13469542"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043964715","display_name":"Catherine Perrin","orcid":"https://orcid.org/0000-0001-6946-7571","observed_orcids":["https://orcid.org/0000-0001-6946-7571"]},"institutions":[{"id":"https://openalex.org/I13469542","display_name":"Vrije Universiteit Brussel","ror":"https://ror.org/006e5kg04","country_code":"BE","type":"education","lineage":["https://openalex.org/I13469542"]},{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]},{"id":"https://openalex.org/I4387153574","display_name":"Universit\u00e9 Montpellier 1","ror":"https://ror.org/0227fbx80","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307","https://openalex.org/I4387153574"]}],"countries":["BE","FR"],"is_corresponding":false,"raw_author_name":"C Perrin","raw_affiliation_strings":["ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium","Laboratoire de Chimie Analytique, Facult\u00e9 de Pharmacie, Universit\u00e9 Montpellier 1, 15 avenue Charles Flahault, BP 14 491, 34093 Montpellier Cedex 5, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium","institution_ids":["https://openalex.org/I13469542"]},{"raw_affiliation_string":"Laboratoire de Chimie Analytique, Facult\u00e9 de Pharmacie, Universit\u00e9 Montpellier 1, 15 avenue Charles Flahault, BP 14 491, 34093 Montpellier Cedex 5, France","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I4387153574"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045261904","display_name":"Frederik Questier","orcid":"https://orcid.org/0000-0002-5596-3635","observed_orcids":["https://orcid.org/0000-0002-5596-3635"]},"institutions":[{"id":"https://openalex.org/I13469542","display_name":"Vrije Universiteit Brussel","ror":"https://ror.org/006e5kg04","country_code":"BE","type":"education","lineage":["https://openalex.org/I13469542"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"F Questier","raw_affiliation_strings":["ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium","institution_ids":["https://openalex.org/I13469542"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111735637","display_name":"Danny H. Coomans","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I13469542","display_name":"Vrije Universiteit Brussel","ror":"https://ror.org/006e5kg04","country_code":"BE","type":"education","lineage":["https://openalex.org/I13469542"]},{"id":"https://openalex.org/I86467917","display_name":"James Cook University","ror":"https://ror.org/04gsp2c11","country_code":"AU","type":"education","lineage":["https://openalex.org/I86467917"]}],"countries":["AU","BE"],"is_corresponding":false,"raw_author_name":"D Coomans","raw_affiliation_strings":["ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium","Statistics and Intelligent Data Analysis Group, School of Mathematical and Physical Sciences, James Cook University, Townsville Q4814, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium","institution_ids":["https://openalex.org/I13469542"]},{"raw_affiliation_string":"Statistics and Intelligent Data Analysis Group, School of Mathematical and Physical Sciences, James Cook University, Townsville Q4814, Australia","institution_ids":["https://openalex.org/I86467917"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111699139","display_name":"D.L. Massart","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I13469542","display_name":"Vrije Universiteit Brussel","ror":"https://ror.org/006e5kg04","country_code":"BE","type":"education","lineage":["https://openalex.org/I13469542"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"D.L Massart","raw_affiliation_strings":["ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium","institution_ids":["https://openalex.org/I13469542"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088511245","display_name":"Yvan Vander Heyden","orcid":"https://orcid.org/0000-0002-7788-9886","observed_orcids":["https://orcid.org/0000-0002-7788-9886","https://orcid.org/0000-0002-5277-7570"]},"institutions":[{"id":"https://openalex.org/I13469542","display_name":"Vrije Universiteit Brussel","ror":"https://ror.org/006e5kg04","country_code":"BE","type":"education","lineage":["https://openalex.org/I13469542"]}],"countries":["BE"],"is_corresponding":true,"raw_author_name":"Y Vander Heyden","raw_affiliation_strings":["ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ChemoAC, Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium","institution_ids":["https://openalex.org/I13469542"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5088511245"],"corresponding_institution_ids":["https://openalex.org/I13469542"],"apc_list":{"value":4040,"currency":"USD","value_usd":4040},"apc_paid":null,"fwci":2.5694,"has_fulltext":false,"cited_by_count":79,"citation_normalized_percentile":{"value":0.89645626,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"988","issue":"2","first_page":"261","last_page":"276"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.47920000553131104,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.47920000553131104,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.38260000944137573,"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/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.05820000171661377,"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/classification-and-regression-trees","display_name":"classification and regression trees","score":0.9300000071525574},{"id":"https://openalex.org/keywords/quantitative-structure-retention-relationship","display_name":"quantitative structure-retention relationship","score":0.8629999756813049},{"id":"https://openalex.org/keywords/retention-prediction","display_name":"retention prediction","score":0.8240000009536743},{"id":"https://openalex.org/keywords/drug-survival","display_name":"drug retention","score":0.574999988079071},{"id":"https://openalex.org/keywords/hydrophobicity","display_name":"hydrophobicity","score":0.7770000100135803},{"id":"https://openalex.org/keywords/molecular-size","display_name":"molecular size","score":0.8339999914169312},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.8510000109672546},{"id":"https://openalex.org/keywords/molecular-complexity","display_name":"molecular complexity","score":0.9919999837875366},{"id":"https://openalex.org/keywords/retention-factor","display_name":"retention factor","score":0.6069999933242798}],"concepts":[{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.8147356510162354},{"id":"https://openalex.org/C2777275308","wikidata":"https://www.wikidata.org/wiki/Q234668","display_name":"Cart","level":2,"score":0.8145835995674133},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7409778237342834},{"id":"https://openalex.org/C85666147","wikidata":"https://www.wikidata.org/wiki/Q2400449","display_name":"Kovats retention index","level":3,"score":0.5822873711585999},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.5722935199737549},{"id":"https://openalex.org/C3020018676","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Retention time","level":2,"score":0.5625740885734558},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.5378183126449585},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.5278394222259521},{"id":"https://openalex.org/C84525736","wikidata":"https://www.wikidata.org/wiki/Q831366","display_name":"Decision tree","level":2,"score":0.5141899585723877},{"id":"https://openalex.org/C152877465","wikidata":"https://www.wikidata.org/wiki/Q208042","display_name":"Regression analysis","level":2,"score":0.5059899687767029},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.4800175726413727},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.47539862990379333},{"id":"https://openalex.org/C148483581","wikidata":"https://www.wikidata.org/wiki/Q446488","display_name":"Feature selection","level":2,"score":0.42355069518089294},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4137401580810547},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3912980556488037},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3034408688545227},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.2254830300807953},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1625554859638214},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.15585291385650635},{"id":"https://openalex.org/C123460561","wikidata":"https://www.wikidata.org/wiki/Q677065","display_name":"Gas chromatography","level":2,"score":0.11739650368690491},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.09805721044540405},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D002845","descriptor_name":"Chromatography","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1016/s0021-9673(03)00004-9","doi":"https://doi.org/10.1016/s0021-9673(03)00004-9","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0021-9673(03)00004-9","pdf_url":null,"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chromatography A","raw_type":"journal-article"},{"id":"pmid:12641160","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12641160","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:researchonline.jcu.edu.au:4449","doi":null,"is_oa":false,"landing_page_url":"https://researchonline.jcu.edu.au/4449/1/9048_Put_et_al_2003.pdf","pdf_url":"https://researchonline.jcu.edu.au/4449/1/9048_Put_et_al_2003.pdf","source":{"id":"https://openalex.org/S4306400519","display_name":"ResearchOnline at James Cook University (James Cook University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I86467917","host_organization_name":"James Cook University","host_organization_lineage":["https://openalex.org/I86467917"],"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":"Article"},{"id":"pmh:oai:vubissmart:VUBISSMART:2000:36073","doi":null,"is_oa":false,"landing_page_url":"https://biblio.vub.ac.be/vubir/classification-and-regression-tree-analysis-for-molecular-descriptor-selection-and-retention-prediction-in-chromatographic-quantitative-structureretention-relationship-studies(a4d99ce1-c54d-41da-b885-ea8ac792cb72).html","pdf_url":null,"source":{"id":"https://openalex.org/S4306402573","display_name":"VUBIR (Vrije Universiteit Brussel)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I13469542","host_organization_name":"Vrije Universiteit Brussel","host_organization_lineage":["https://openalex.org/I13469542"],"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":"article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":46,"referenced_works":["https://openalex.org/W106879616","https://openalex.org/W270729649","https://openalex.org/W577784287","https://openalex.org/W1531857721","https://openalex.org/W1545231783","https://openalex.org/W1565640256","https://openalex.org/W1570082825","https://openalex.org/W1585772109","https://openalex.org/W1973168884","https://openalex.org/W1977402279","https://openalex.org/W1985966715","https://openalex.org/W1987446850","https://openalex.org/W1993296121","https://openalex.org/W1994654653","https://openalex.org/W1996078130","https://openalex.org/W2006617752","https://openalex.org/W2015073280","https://openalex.org/W2022279456","https://openalex.org/W2024508506","https://openalex.org/W2025491843","https://openalex.org/W2028386337","https://openalex.org/W2031248677","https://openalex.org/W2033832088","https://openalex.org/W2049529694","https://openalex.org/W2052329063","https://openalex.org/W2052611179","https://openalex.org/W2054907174","https://openalex.org/W2057141288","https://openalex.org/W2060709773","https://openalex.org/W2060917067","https://openalex.org/W2072462334","https://openalex.org/W2086632533","https://openalex.org/W2099534828","https://openalex.org/W2119315254","https://openalex.org/W2316083986","https://openalex.org/W2330820318","https://openalex.org/W2399767476","https://openalex.org/W2890747390","https://openalex.org/W2920943913","https://openalex.org/W2991288991","https://openalex.org/W3085162807","https://openalex.org/W3142152711","https://openalex.org/W3163782855","https://openalex.org/W4245686346","https://openalex.org/W4285719527","https://openalex.org/W4301799039"],"related_works":["https://openalex.org/W1977762694","https://openalex.org/W2972121161","https://openalex.org/W2017046409","https://openalex.org/W2048090830","https://openalex.org/W2131028031","https://openalex.org/W2806376870","https://openalex.org/W2060466099","https://openalex.org/W1997972330","https://openalex.org/W2067163933","https://openalex.org/W4247795381"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":4}],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2016-06-24T00:00:00"}