{"id":"https://openalex.org/W2135659744","doi":"https://doi.org/10.1021/ci049827t","title":"Comparison of Ridge Regression, Partial Least-Squares, Pairwise Correlation, Forward- and Best Subset Selection Methods for Prediction of Retention Indices for Aliphatic Alcohols","display_name":"Comparison of Ridge Regression, Partial Least-Squares, Pairwise Correlation, Forward- and Best Subset Selection Methods for Prediction of Retention Indices for Aliphatic Alcohols","publication_year":2005,"publication_date":"2005-02-19","ids":{"openalex":"https://openalex.org/W2135659744","doi":"https://doi.org/10.1021/ci049827t","mag":"2135659744","pmid":"https://pubmed.ncbi.nlm.nih.gov/15807497"},"language":"en","primary_location":{"id":"doi:10.1021/ci049827t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049827t","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/A5008763875","display_name":"Orsolya Farkas","orcid":"https://orcid.org/0000-0002-0828-7902"},"institutions":[{"id":"https://openalex.org/I7597260","display_name":"Hungarian Academy of Sciences","ror":"https://ror.org/02ks8qq67","country_code":"HU","type":"government","lineage":["https://openalex.org/I7597260"]},{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"Orsolya Farkas","raw_affiliation_strings":["Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary","Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O.Box 17, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary","institution_ids":["https://openalex.org/I80251312"]},{"raw_affiliation_string":"Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O.Box 17, Hungary","institution_ids":["https://openalex.org/I7597260","https://openalex.org/I80251312"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5043829139","display_name":"K\u00e1roly H\u00e9berger","orcid":"https://orcid.org/0000-0003-0965-939X"},"institutions":[{"id":"https://openalex.org/I7597260","display_name":"Hungarian Academy of Sciences","ror":"https://ror.org/02ks8qq67","country_code":"HU","type":"government","lineage":["https://openalex.org/I7597260"]},{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"K\u00e1roly H\u00e9berger","raw_affiliation_strings":["Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary","Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O.Box 17, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary","institution_ids":["https://openalex.org/I80251312"]},{"raw_affiliation_string":"Institute of Chemistry, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O.Box 17, Hungary","institution_ids":["https://openalex.org/I7597260","https://openalex.org/I80251312"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5008763875"],"corresponding_institution_ids":["https://openalex.org/I7597260","https://openalex.org/I80251312"],"apc_list":null,"apc_paid":null,"fwci":3.3741,"has_fulltext":false,"cited_by_count":47,"citation_normalized_percentile":{"value":0.92862975,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"45","issue":"2","first_page":"339","last_page":"346"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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":0.9940000176429749,"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/partial-least-squares-regression","display_name":"Partial least squares regression","score":0.7276338338851929},{"id":"https://openalex.org/keywords/feature-selection","display_name":"Feature selection","score":0.6484904885292053},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.6205425262451172},{"id":"https://openalex.org/keywords/kovats-retention-index","display_name":"Kovats retention index","score":0.5819944143295288},{"id":"https://openalex.org/keywords/pairwise-comparison","display_name":"Pairwise comparison","score":0.5630670785903931},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5069477558135986},{"id":"https://openalex.org/keywords/multicollinearity","display_name":"Multicollinearity","score":0.5021686553955078},{"id":"https://openalex.org/keywords/regression","display_name":"Regression","score":0.47185397148132324},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4645654261112213},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.46288132667541504},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4396836757659912},{"id":"https://openalex.org/keywords/regression-analysis","display_name":"Regression analysis","score":0.43458572030067444},{"id":"https://openalex.org/keywords/cross-validation","display_name":"Cross-validation","score":0.43158185482025146},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.42020919919013977},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3346877694129944},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.24954745173454285},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.217290461063385},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.18987539410591125},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.1428086757659912}],"concepts":[{"id":"https://openalex.org/C22354355","wikidata":"https://www.wikidata.org/wiki/Q422009","display_name":"Partial least squares regression","level":2,"score":0.7276338338851929},{"id":"https://openalex.org/C148483581","wikidata":"https://www.wikidata.org/wiki/Q446488","display_name":"Feature selection","level":2,"score":0.6484904885292053},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.6205425262451172},{"id":"https://openalex.org/C85666147","wikidata":"https://www.wikidata.org/wiki/Q2400449","display_name":"Kovats retention index","level":3,"score":0.5819944143295288},{"id":"https://openalex.org/C184898388","wikidata":"https://www.wikidata.org/wiki/Q1435712","display_name":"Pairwise comparison","level":2,"score":0.5630670785903931},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5069477558135986},{"id":"https://openalex.org/C189285262","wikidata":"https://www.wikidata.org/wiki/Q1332350","display_name":"Multicollinearity","level":3,"score":0.5021686553955078},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.47185397148132324},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4645654261112213},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.46288132667541504},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4396836757659912},{"id":"https://openalex.org/C152877465","wikidata":"https://www.wikidata.org/wiki/Q208042","display_name":"Regression analysis","level":2,"score":0.43458572030067444},{"id":"https://openalex.org/C27181475","wikidata":"https://www.wikidata.org/wiki/Q541014","display_name":"Cross-validation","level":2,"score":0.43158185482025146},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.42020919919013977},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3346877694129944},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.24954745173454285},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.217290461063385},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.18987539410591125},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1428086757659912},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C123460561","wikidata":"https://www.wikidata.org/wiki/Q677065","display_name":"Gas chromatography","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci049827t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049827t","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:15807497","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15807497","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":[{"score":0.5199999809265137,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1965039624","https://openalex.org/W1969423031","https://openalex.org/W1970202530","https://openalex.org/W1970232895","https://openalex.org/W1971725058","https://openalex.org/W1972251822","https://openalex.org/W1979213411","https://openalex.org/W1982722145","https://openalex.org/W1984162087","https://openalex.org/W1987705702","https://openalex.org/W1998684428","https://openalex.org/W2017977341","https://openalex.org/W2022480405","https://openalex.org/W2028891927","https://openalex.org/W2045015156","https://openalex.org/W2088840223","https://openalex.org/W2120270385","https://openalex.org/W2140758554","https://openalex.org/W2152629484","https://openalex.org/W2213857061","https://openalex.org/W2736805338","https://openalex.org/W3027485947","https://openalex.org/W4213288608"],"related_works":["https://openalex.org/W2229495757","https://openalex.org/W210577557","https://openalex.org/W2935056047","https://openalex.org/W2094981715","https://openalex.org/W1554487632","https://openalex.org/W4302077299","https://openalex.org/W2066636365","https://openalex.org/W2229792849","https://openalex.org/W2065583403","https://openalex.org/W2057347028"],"abstract_inverted_index":{"A":[0],"quantitative":[1],"structure-retention":[2],"relationship":[3],"(QSRR)":[4],"study":[5],"based":[6],"on":[7,40],"multiple":[8],"linear":[9,31],"regression":[10,118],"(MLR)":[11],"was":[12,108],"performed":[13],"for":[14,179],"the":[15,41,60,65,69,80,98,104,138,141,164,175,201,208,213],"description":[16,176,202],"and":[17,35,49,130,137,169,190,203,216,221],"prediction":[18,204],"of":[19,24,29,62,88,103,140,205],"Kov\u00e1ts":[20,165],"retention":[21,166],"indices":[22,218],"(RI)":[23],"alcohol":[25],"compounds.":[26],"Alcohols":[27],"were":[28,56,76,95,114,144,160,207],"saturated,":[30],"or":[32,44],"branched":[33],"types":[34],"contained":[36],"a":[37,85,147,151,193],"hydroxyl":[38],"group":[39],"primary,":[42],"secondary":[43],"tertiary":[45],"carbon":[46],"atoms.":[47],"Constitutive":[48],"weighted":[50],"holistic":[51],"invariant":[52],"molecular":[53,93,214],"(WHIM)":[54],"descriptors":[55],"used":[57],"to":[58,78,162],"represent":[59],"structure":[61],"alcohols":[63],"in":[64,174,200],"MLR":[66,99,142],"models.":[67,100],"Before":[68],"model":[70],"building,":[71],"five":[72],"variable":[73,105],"selection":[74,106,112,128,133,194],"methods":[75,107,113],"applied":[77],"select":[79],"most":[81,197],"relevant":[82,198],"variables":[83,159,199],"from":[84],"large":[86],"set":[87],"descriptors,":[89],"respectively.":[90],"The":[91,101,111,135,196],"selected":[92,158],"properties":[94],"included":[96],"into":[97],"efficiency":[102],"also":[109],"compared.":[110],"as":[115,192],"follows:":[116],"ridge":[117],"(RR),":[119],"partial":[120],"least-squares":[121],"method":[122,125],"(PLS),":[123],"pair-correlation":[124],"(PCM),":[126],"forward":[127],"(FS)":[129],"best":[131],"subset":[132],"(BSS).":[134],"stability":[136],"validity":[139],"models":[143,183],"tested":[145],"by":[146],"cross-validation":[148],"technique":[149],"using":[150,188],"leave-n-out":[152],"technique.":[153],"Neither":[154],"RR":[155],"nor":[156],"PLS":[157],"able":[161],"describe":[163],"index":[167],"properly,":[168],"PCM":[170],"gave":[171],"reliable":[172],"results":[173],"but":[177],"not":[178],"prediction.":[180],"We":[181],"built":[182],"with":[184],"good":[185],"predicting":[186],"ability":[187],"FS":[189],"BSS":[191],"method.":[195],"RIs":[206],"mean":[209],"electrotopological":[210],"state":[211],"index,":[212],"mass,":[215],"WHIM":[217],"characterizing":[219],"size":[220],"shape.":[222]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":4},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-17T06:14:20.161405","created_date":"2025-10-10T00:00:00"}
