{"id":"https://openalex.org/W1970489994","doi":"https://doi.org/10.1016/0097-8485(94)85008-9","title":"Using molecular representations in combination with neural networks. A case study: Prediction of the HPLC retention index","display_name":"Using molecular representations in combination with neural networks. A case study: Prediction of the HPLC retention index","publication_year":1994,"publication_date":"1994-06-01","ids":{"openalex":"https://openalex.org/W1970489994","doi":"https://doi.org/10.1016/0097-8485(94)85008-9","mag":"1970489994"},"language":"en","primary_location":{"id":"doi:10.1016/0097-8485(94)85008-9","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0097-8485(94)85008-9","pdf_url":null,"source":{"id":"https://openalex.org/S4210194753","display_name":"Computers & Chemistry","issn_l":"0097-8485","issn":["0097-8485","1879-0763"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320146","host_organization_name":"Pergamon Press","host_organization_lineage":["https://openalex.org/P4310320146"],"host_organization_lineage_names":["Pergamon Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computers &amp; Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5057992485","display_name":"J.R.M. Smits","orcid":null},"institutions":[{"id":"https://openalex.org/I145872427","display_name":"Radboud University Nijmegen","ror":"https://ror.org/016xsfp80","country_code":"NL","type":"education","lineage":["https://openalex.org/I145872427"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"J.R.M. Smits","raw_affiliation_strings":["Laboratory for Analytical Chemistry, Faculty of Science, Universiteit Katholieke Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Laboratory for Analytical Chemistry, Faculty of Science, Universiteit Katholieke Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands","institution_ids":["https://openalex.org/I145872427"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108467143","display_name":"W.J. Melssen","orcid":null},"institutions":[{"id":"https://openalex.org/I145872427","display_name":"Radboud University Nijmegen","ror":"https://ror.org/016xsfp80","country_code":"NL","type":"education","lineage":["https://openalex.org/I145872427"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"W.J. Melssen","raw_affiliation_strings":["Laboratory for Analytical Chemistry, Faculty of Science, Universiteit Katholieke Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Laboratory for Analytical Chemistry, Faculty of Science, Universiteit Katholieke Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands","institution_ids":["https://openalex.org/I145872427"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024007192","display_name":"G.J. Daalmans","orcid":null},"institutions":[{"id":"https://openalex.org/I145872427","display_name":"Radboud University Nijmegen","ror":"https://ror.org/016xsfp80","country_code":"NL","type":"education","lineage":["https://openalex.org/I145872427"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"G.J. Daalmans","raw_affiliation_strings":["Laboratory for Analytical Chemistry, Faculty of Science, Universiteit Katholieke Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Laboratory for Analytical Chemistry, Faculty of Science, Universiteit Katholieke Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands","institution_ids":["https://openalex.org/I145872427"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085599837","display_name":"G. Kateman","orcid":null},"institutions":[{"id":"https://openalex.org/I145872427","display_name":"Radboud University Nijmegen","ror":"https://ror.org/016xsfp80","country_code":"NL","type":"education","lineage":["https://openalex.org/I145872427"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"G. Kateman","raw_affiliation_strings":["Laboratory for Analytical Chemistry, Faculty of Science, Universiteit Katholieke Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Laboratory for Analytical Chemistry, Faculty of Science, Universiteit Katholieke Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands","institution_ids":["https://openalex.org/I145872427"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5108467143"],"corresponding_institution_ids":["https://openalex.org/I145872427"],"apc_list":null,"apc_paid":null,"fwci":4.1892,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.94594595,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":null,"biblio":{"volume":"18","issue":"2","first_page":"157","last_page":"172"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9987000226974487,"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":0.9779000282287598,"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/artificial-neural-network","display_name":"Artificial neural network","score":0.7644921541213989},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.6206449866294861},{"id":"https://openalex.org/keywords/coding","display_name":"Coding (social sciences)","score":0.5839048624038696},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5405008792877197},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4313371479511261},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.42442619800567627},{"id":"https://openalex.org/keywords/kovats-retention-index","display_name":"Kovats retention index","score":0.4212642014026642},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3950774371623993},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.34058842062950134},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2953110933303833},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.21113979816436768},{"id":"https://openalex.org/keywords/gas-chromatography","display_name":"Gas chromatography","score":0.1133909821510315},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.09061700105667114},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.08739402890205383}],"concepts":[{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.7644921541213989},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.6206449866294861},{"id":"https://openalex.org/C179518139","wikidata":"https://www.wikidata.org/wiki/Q5140297","display_name":"Coding (social sciences)","level":2,"score":0.5839048624038696},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5405008792877197},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4313371479511261},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.42442619800567627},{"id":"https://openalex.org/C85666147","wikidata":"https://www.wikidata.org/wiki/Q2400449","display_name":"Kovats retention index","level":3,"score":0.4212642014026642},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3950774371623993},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.34058842062950134},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2953110933303833},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.21113979816436768},{"id":"https://openalex.org/C123460561","wikidata":"https://www.wikidata.org/wiki/Q677065","display_name":"Gas chromatography","level":2,"score":0.1133909821510315},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.09061700105667114},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.08739402890205383},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","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},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/0097-8485(94)85008-9","is_oa":false,"landing_page_url":"https://doi.org/10.1016/0097-8485(94)85008-9","pdf_url":null,"source":{"id":"https://openalex.org/S4210194753","display_name":"Computers & Chemistry","issn_l":"0097-8485","issn":["0097-8485","1879-0763"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320146","host_organization_name":"Pergamon Press","host_organization_lineage":["https://openalex.org/P4310320146"],"host_organization_lineage_names":["Pergamon Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computers &amp; Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W24821413","https://openalex.org/W1498436455","https://openalex.org/W1595545155","https://openalex.org/W1968814875","https://openalex.org/W1996672001","https://openalex.org/W2000462523","https://openalex.org/W2005710375","https://openalex.org/W2021229217","https://openalex.org/W2031388277","https://openalex.org/W2046376233","https://openalex.org/W2048522468","https://openalex.org/W2066534164","https://openalex.org/W2125700574","https://openalex.org/W2318794083"],"related_works":["https://openalex.org/W167700060","https://openalex.org/W4231991694","https://openalex.org/W2326905528","https://openalex.org/W2034489408","https://openalex.org/W1985689070","https://openalex.org/W2012043969","https://openalex.org/W2188185975","https://openalex.org/W1970915613","https://openalex.org/W2137516313","https://openalex.org/W2003225413"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
