{"id":"https://openalex.org/W1969719929","doi":"https://doi.org/10.1021/ci500581q","title":"Study of Chromatographic Retention of Natural Terpenoids by Chemoinformatic Tools","display_name":"Study of Chromatographic Retention of Natural Terpenoids by Chemoinformatic Tools","publication_year":2014,"publication_date":"2014-12-17","ids":{"openalex":"https://openalex.org/W1969719929","doi":"https://doi.org/10.1021/ci500581q","mag":"1969719929","pmid":"https://pubmed.ncbi.nlm.nih.gov/25517480"},"language":"en","primary_location":{"id":"doi:10.1021/ci500581q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500581q","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":true,"oa_status":"green","oa_url":"http://doi.org/10.1021/ci500581q","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5023339554","display_name":"Tiago Branquinho Oliveira","orcid":"https://orcid.org/0000-0001-7578-9497"},"institutions":[{"id":"https://openalex.org/I22465464","display_name":"University of M\u00fcnster","ror":"https://ror.org/00pd74e08","country_code":"DE","type":"education","lineage":["https://openalex.org/I22465464"]},{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR","DE"],"is_corresponding":true,"raw_author_name":"Tiago B. Oliveira","raw_affiliation_strings":["AsterBioChem\rResearch Team, Laboratory of Pharmacognosy, Department of Pharmaceutical\rSciences of Ribeir\u00e3o Preto, University of S\u00e3o Paulo (USP), Av. do Caf\u00e9 s/n, 14040-903 Ribeir\u00e3o Preto, SP, Brazil","Institute\rof Pharmaceutical Biology and Phytochemistry (IPBP), University of M\u00fcnster, Correnstr. 48, 48159 M\u00fcnster, Germany"],"affiliations":[{"raw_affiliation_string":"AsterBioChem\rResearch Team, Laboratory of Pharmacognosy, Department of Pharmaceutical\rSciences of Ribeir\u00e3o Preto, University of S\u00e3o Paulo (USP), Av. do Caf\u00e9 s/n, 14040-903 Ribeir\u00e3o Preto, SP, Brazil","institution_ids":["https://openalex.org/I17974374"]},{"raw_affiliation_string":"Institute\rof Pharmaceutical Biology and Phytochemistry (IPBP), University of M\u00fcnster, Correnstr. 48, 48159 M\u00fcnster, Germany","institution_ids":["https://openalex.org/I22465464"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031917951","display_name":"Leonardo Gobbo\u2010Neto","orcid":"https://orcid.org/0000-0002-0133-6142"},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Leonardo Gobbo-Neto","raw_affiliation_strings":["School\rof Pharmaceutical Sciences of Ribeir\u00e3o Preto, University of S\u00e3o Paulo (USP), Av. do Caf\u00e9 s/n, 14040-903 Ribeir\u00e3o Preto, SP, Brazil"],"affiliations":[{"raw_affiliation_string":"School\rof Pharmaceutical Sciences of Ribeir\u00e3o Preto, University of S\u00e3o Paulo (USP), Av. do Caf\u00e9 s/n, 14040-903 Ribeir\u00e3o Preto, SP, Brazil","institution_ids":["https://openalex.org/I17974374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048349899","display_name":"Thomas J. Schmidt","orcid":"https://orcid.org/0000-0003-2634-9705"},"institutions":[{"id":"https://openalex.org/I22465464","display_name":"University of M\u00fcnster","ror":"https://ror.org/00pd74e08","country_code":"DE","type":"education","lineage":["https://openalex.org/I22465464"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Thomas J. Schmidt","raw_affiliation_strings":["Institute\rof Pharmaceutical Biology and Phytochemistry (IPBP), University of M\u00fcnster, Correnstr. 48, 48159 M\u00fcnster, Germany"],"affiliations":[{"raw_affiliation_string":"Institute\rof Pharmaceutical Biology and Phytochemistry (IPBP), University of M\u00fcnster, Correnstr. 48, 48159 M\u00fcnster, Germany","institution_ids":["https://openalex.org/I22465464"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013832408","display_name":"Fernando B. Da Costa","orcid":"https://orcid.org/0000-0002-2345-5804"},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Fernando B. Da Costa","raw_affiliation_strings":["AsterBioChem\rResearch Team, Laboratory of Pharmacognosy, Department of Pharmaceutical\rSciences of Ribeir\u00e3o Preto, University of S\u00e3o Paulo (USP), Av. do Caf\u00e9 s/n, 14040-903 Ribeir\u00e3o Preto, SP, Brazil"],"affiliations":[{"raw_affiliation_string":"AsterBioChem\rResearch Team, Laboratory of Pharmacognosy, Department of Pharmaceutical\rSciences of Ribeir\u00e3o Preto, University of S\u00e3o Paulo (USP), Av. do Caf\u00e9 s/n, 14040-903 Ribeir\u00e3o Preto, SP, Brazil","institution_ids":["https://openalex.org/I17974374"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5023339554"],"corresponding_institution_ids":["https://openalex.org/I17974374","https://openalex.org/I22465464"],"apc_list":null,"apc_paid":null,"fwci":1.1386,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.76464799,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"55","issue":"1","first_page":"26","last_page":"38"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11385","display_name":"Natural product bioactivities and synthesis","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11385","display_name":"Natural product bioactivities and synthesis","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11547","display_name":"Sesquiterpenes and Asteraceae Studies","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9962999820709229,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/terpenoid","display_name":"Terpenoid","score":0.7164707183837891},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.5409996509552002},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5120421051979065},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.13398030400276184}],"concepts":[{"id":"https://openalex.org/C206103511","wikidata":"https://www.wikidata.org/wiki/Q426694","display_name":"Terpenoid","level":2,"score":0.7164707183837891},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.5409996509552002},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5120421051979065},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.13398030400276184}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002853","descriptor_name":"Chromatography, Liquid","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002853","descriptor_name":"Chromatography, Liquid","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002853","descriptor_name":"Chromatography, Liquid","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D007783","descriptor_name":"Lactones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007783","descriptor_name":"Lactones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007783","descriptor_name":"Lactones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013729","descriptor_name":"Terpenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013729","descriptor_name":"Terpenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013729","descriptor_name":"Terpenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016018","descriptor_name":"Least-Squares Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016018","descriptor_name":"Least-Squares Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016018","descriptor_name":"Least-Squares Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci500581q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500581q","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:25517480","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25517480","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},{"id":"pmh:002687416","is_oa":true,"landing_page_url":"http://doi.org/10.1021/ci500581q","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"reponame:Reposit\u00f3rio Institucional da USP (Biblioteca Digital da Produ\u00e7\u00e3o Intelectual)","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"pmh:002687416","is_oa":true,"landing_page_url":"http://doi.org/10.1021/ci500581q","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"reponame:Reposit\u00f3rio Institucional da USP (Biblioteca Digital da Produ\u00e7\u00e3o Intelectual)","raw_type":"info:eu-repo/semantics/publishedVersion"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3633006445","display_name":null,"funder_award_id":"2010/51454-3","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"},{"id":"https://openalex.org/G4984573664","display_name":null,"funder_award_id":"2011/17860-7","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"},{"id":"https://openalex.org/G6410977231","display_name":null,"funder_award_id":"2013/14239-5","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"}],"funders":[{"id":"https://openalex.org/F4320320997","display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo","ror":"https://ror.org/02ddkpn78"},{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"},{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":64,"referenced_works":["https://openalex.org/W1557141846","https://openalex.org/W1608724579","https://openalex.org/W1831050183","https://openalex.org/W1837512426","https://openalex.org/W1873067069","https://openalex.org/W1966156878","https://openalex.org/W1971004256","https://openalex.org/W1971394510","https://openalex.org/W1975579337","https://openalex.org/W1976125810","https://openalex.org/W1977573154","https://openalex.org/W1980462568","https://openalex.org/W1980509967","https://openalex.org/W1986503300","https://openalex.org/W1991297121","https://openalex.org/W1996232997","https://openalex.org/W1996936559","https://openalex.org/W1996998935","https://openalex.org/W1998554980","https://openalex.org/W1999894606","https://openalex.org/W2003922110","https://openalex.org/W2005639706","https://openalex.org/W2006137358","https://openalex.org/W2008354842","https://openalex.org/W2009488821","https://openalex.org/W2009580660","https://openalex.org/W2015782540","https://openalex.org/W2019402080","https://openalex.org/W2019526580","https://openalex.org/W2028705141","https://openalex.org/W2030549713","https://openalex.org/W2041403870","https://openalex.org/W2042445802","https://openalex.org/W2047528982","https://openalex.org/W2050429240","https://openalex.org/W2051096958","https://openalex.org/W2058464769","https://openalex.org/W2069010397","https://openalex.org/W2069185511","https://openalex.org/W2070354471","https://openalex.org/W2073832779","https://openalex.org/W2075644641","https://openalex.org/W2081318169","https://openalex.org/W2085827306","https://openalex.org/W2086902850","https://openalex.org/W2087040325","https://openalex.org/W2087309809","https://openalex.org/W2091758060","https://openalex.org/W2116747618","https://openalex.org/W2131099562","https://openalex.org/W2133990480","https://openalex.org/W2136669997","https://openalex.org/W2145367956","https://openalex.org/W2151050821","https://openalex.org/W2157851318","https://openalex.org/W2159887157","https://openalex.org/W2160333357","https://openalex.org/W2163763334","https://openalex.org/W2168510486","https://openalex.org/W2171800557","https://openalex.org/W2315923235","https://openalex.org/W2327842960","https://openalex.org/W4243935712","https://openalex.org/W4250208704"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487","https://openalex.org/W1986764834","https://openalex.org/W657579294"],"abstract_inverted_index":{"The":[0,77,132,160,245],"study":[1,28,141],"of":[2,5,37,53,93,134,220,262,272],"chromatographic":[3,215],"retention":[4,30,52,56],"natural":[6,263],"products":[7,264],"can":[8,249],"be":[9,251],"used":[10,26,138,252],"to":[11,27,235,241,253],"increase":[12],"their":[13],"identification":[14],"speed":[15],"in":[16,32,63,139,144],"complex":[17,273],"biological":[18,274],"matrices.":[19],"In":[20],"this":[21,140],"work,":[22],"six":[23,98,136],"variables":[24,137],"were":[25,68,158,211],"the":[29,51,54,135,151,185,230,243],"behavior":[31],"reversed":[33],"phase":[34],"liquid":[35],"chromatography":[36],"39":[38],"sesquiterpene":[39],"lactones":[40],"(SL)":[41],"from":[42],"an":[43,59,223,268],"in-house":[44],"database":[45],"using":[46,276],"chemoinformatics":[47,78],"tools.":[48],"To":[49],"evaluate":[50],"SL,":[55],"parameters":[57],"on":[58,150],"ODS":[60],"C-18":[61],"column":[62],"two":[64,88,100,121],"different":[65,101],"solvent":[66,156],"systems":[67],"experimentally":[69],"obtained,":[70],"namely,":[71],"MeOH-H2O":[72,164],"55:45":[73],"and":[74,87,97,103,117,120,127,148,178,184,203,217,256],"MeCN-H2O":[75,187,231],"35:75.":[76],"approach":[79,246],"involved":[80],"three":[81,91],"descriptor":[82],"type":[83],"sets":[84],"(one":[85],"2D":[86],"3D)":[89],"comprising":[90],"groups":[92],"each":[94,155,214],"(four,":[95],"five,":[96],"descriptors),":[99],"training":[102,170,195],"test":[104],"sets,":[105],"four":[106],"algorithms":[107],"for":[108,154,163,213,229,259,270],"variable":[109],"selection":[110],"(best":[111],"first,":[112],"linear":[113],"forward,":[114],"greedy":[115],"stepwise,":[116],"genetic":[118],"algorithm),":[119],"modeling":[122],"methods":[123],"(partial":[124],"least-squares":[125],"regression":[126],"back-propagation":[128],"artificial":[129],"neural":[130],"network).":[131],"influence":[133],"was":[142,233],"assessed":[143],"a":[145],"holistic":[146],"context,":[147],"influences":[149],"best":[152,161,186],"model":[153,188],"system":[157,232],"analyzed.":[159],"set":[162],"showed":[165,189,222],"acceptable":[166],"correlation":[167,192],"statistics":[168,193],"with":[169,194],"R(2)":[171,196],"=":[172,176,182,197,201,207],"0.91,":[173],"cross-validation":[174,199],"Q(2)":[175,200],"0.88,":[177],"external":[179,204],"validation":[180,205],"P(2)":[181,206],"0.80,":[183],"much":[190],"higher":[191],"0.96,":[198],"0.92,":[202],"0.91.":[208],"Consensus":[209],"models":[210,258],"built":[212],"system,":[216],"although":[218],"all":[219],"them":[221],"improved":[224],"statistical":[225],"performance,":[226],"only":[227],"one":[228],"able":[234],"separate":[236],"isomers":[237],"as":[238,240,265,267],"well":[239,266],"improve":[242],"performance.":[244],"described":[247],"herein":[248],"therefore":[250],"generate":[254],"reproducible":[255],"robust":[257],"QSRR":[260],"studies":[261],"aid":[269],"dereplication":[271],"matrices":[275],"plant":[277],"metabolomics-based":[278],"techniques.":[279]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
