{"id":"https://openalex.org/W1982206952","doi":"https://doi.org/10.1021/ci990271x","title":"Automatic Generation of Knowledge Base from Infrared Spectral Database for Substructure Recognition","display_name":"Automatic Generation of Knowledge Base from Infrared Spectral Database for Substructure Recognition","publication_year":2000,"publication_date":"2000-03-01","ids":{"openalex":"https://openalex.org/W1982206952","doi":"https://doi.org/10.1021/ci990271x","mag":"1982206952","pmid":"https://pubmed.ncbi.nlm.nih.gov/10761136"},"language":"en","primary_location":{"id":"doi:10.1021/ci990271x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci990271x","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5104253555","display_name":"Barbara D\u0119bska","orcid":null},"institutions":[{"id":"https://openalex.org/I111664937","display_name":"Rzesz\u00f3w University of Technology","ror":"https://ror.org/056xse072","country_code":"PL","type":"education","lineage":["https://openalex.org/I111664937"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Barbara D\u0229bska","raw_affiliation_strings":["Department of Computer Chemistry, Rzesz\u00f3w University of Technology, 35-041 Rzesz\u00f3w, Poland and GRECFOLARTIC, University of Nice Sophia-Antipolis, Nice, France"],"affiliations":[{"raw_affiliation_string":"Department of Computer Chemistry, Rzesz\u00f3w University of Technology, 35-041 Rzesz\u00f3w, Poland and GRECFOLARTIC, University of Nice Sophia-Antipolis, Nice, France","institution_ids":["https://openalex.org/I111664937"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064988488","display_name":"Barbara Guzowska\u2010\u015awider","orcid":null},"institutions":[{"id":"https://openalex.org/I111664937","display_name":"Rzesz\u00f3w University of Technology","ror":"https://ror.org/056xse072","country_code":"PL","type":"education","lineage":["https://openalex.org/I111664937"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Barbara Guzowska-\u015awider","raw_affiliation_strings":["Department of Computer Chemistry, Rzesz\u00f3w University of Technology, 35-041 Rzesz\u00f3w, Poland and GRECFOLARTIC, University of Nice Sophia-Antipolis, Nice, France"],"affiliations":[{"raw_affiliation_string":"Department of Computer Chemistry, Rzesz\u00f3w University of Technology, 35-041 Rzesz\u00f3w, Poland and GRECFOLARTIC, University of Nice Sophia-Antipolis, Nice, France","institution_ids":["https://openalex.org/I111664937"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040646066","display_name":"Daniel Cabrol\u2010Bass","orcid":null},"institutions":[{"id":"https://openalex.org/I111664937","display_name":"Rzesz\u00f3w University of Technology","ror":"https://ror.org/056xse072","country_code":"PL","type":"education","lineage":["https://openalex.org/I111664937"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Daniel Cabrol-Bass","raw_affiliation_strings":["Department of Computer Chemistry, Rzesz\u00f3w University of Technology, 35-041 Rzesz\u00f3w, Poland and GRECFOLARTIC, University of Nice Sophia-Antipolis, Nice, France"],"affiliations":[{"raw_affiliation_string":"Department of Computer Chemistry, Rzesz\u00f3w University of Technology, 35-041 Rzesz\u00f3w, Poland and GRECFOLARTIC, University of Nice Sophia-Antipolis, Nice, France","institution_ids":["https://openalex.org/I111664937"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5104253555"],"corresponding_institution_ids":["https://openalex.org/I111664937"],"apc_list":null,"apc_paid":null,"fwci":1.5638615,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.77000193,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"40","issue":"2","first_page":"330","last_page":"338"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9976999759674072,"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/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9976999759674072,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.991100013256073,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9836999773979187,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/substructure","display_name":"Substructure","score":0.9630712270736694},{"id":"https://openalex.org/keywords/interpretation","display_name":"Interpretation (philosophy)","score":0.8160185813903809},{"id":"https://openalex.org/keywords/spectrum","display_name":"Spectrum (functional analysis)","score":0.5980547666549683},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5940741300582886},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4988515377044678},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.4938367009162903},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.4773973524570465},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.47629061341285706},{"id":"https://openalex.org/keywords/infrared","display_name":"Infrared","score":0.47063302993774414},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.44328150153160095},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.43700727820396423},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.42758113145828247},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3686434030532837},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.34888210892677307},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3471192419528961},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.32630521059036255},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3224003314971924},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.28684359788894653},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.20551443099975586},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.1700354814529419},{"id":"https://openalex.org/keywords/optics","display_name":"Optics","score":0.09524661302566528},{"id":"https://openalex.org/keywords/structural-engineering","display_name":"Structural engineering","score":0.09005802869796753},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.08921456336975098},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.07766717672348022},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07281112670898438}],"concepts":[{"id":"https://openalex.org/C99679407","wikidata":"https://www.wikidata.org/wiki/Q56761637","display_name":"Substructure","level":2,"score":0.9630712270736694},{"id":"https://openalex.org/C527412718","wikidata":"https://www.wikidata.org/wiki/Q855395","display_name":"Interpretation (philosophy)","level":2,"score":0.8160185813903809},{"id":"https://openalex.org/C156778621","wikidata":"https://www.wikidata.org/wiki/Q1365748","display_name":"Spectrum (functional analysis)","level":2,"score":0.5980547666549683},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5940741300582886},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4988515377044678},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.4938367009162903},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.4773973524570465},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.47629061341285706},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.47063302993774414},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.44328150153160095},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.43700727820396423},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.42758113145828247},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3686434030532837},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.34888210892677307},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3471192419528961},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.32630521059036255},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3224003314971924},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.28684359788894653},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20551443099975586},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.1700354814529419},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.09524661302566528},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.09005802869796753},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08921456336975098},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07766717672348022},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07281112670898438},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci990271x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci990271x","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:10761136","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10761136","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W227682356","https://openalex.org/W1541506757","https://openalex.org/W1967792622","https://openalex.org/W1978592890","https://openalex.org/W1979946479","https://openalex.org/W1980377592","https://openalex.org/W1985962083","https://openalex.org/W1986612679","https://openalex.org/W1986659813","https://openalex.org/W1987417759","https://openalex.org/W1991124784","https://openalex.org/W1998030710","https://openalex.org/W2000334283","https://openalex.org/W2006015657","https://openalex.org/W2008342283","https://openalex.org/W2018365273","https://openalex.org/W2023272295","https://openalex.org/W2030173681","https://openalex.org/W2032781461","https://openalex.org/W2038016071","https://openalex.org/W2041682782","https://openalex.org/W2042687473","https://openalex.org/W2050748935","https://openalex.org/W2052530216","https://openalex.org/W2059503134","https://openalex.org/W2062658030","https://openalex.org/W2064839119","https://openalex.org/W2068123986","https://openalex.org/W2071000240","https://openalex.org/W2077265044","https://openalex.org/W2080533135","https://openalex.org/W2084486430","https://openalex.org/W2090439938","https://openalex.org/W2091837263","https://openalex.org/W2092194848","https://openalex.org/W2116752546","https://openalex.org/W2144281693","https://openalex.org/W2164404751","https://openalex.org/W2171120033","https://openalex.org/W2949896373"],"related_works":["https://openalex.org/W2250140425","https://openalex.org/W2734587838","https://openalex.org/W2091018730","https://openalex.org/W2389064843","https://openalex.org/W2078736197","https://openalex.org/W2098669189","https://openalex.org/W2389272265","https://openalex.org/W1543345676","https://openalex.org/W3213030203","https://openalex.org/W1585083011"],"abstract_inverted_index":{"This":[0],"paper":[1],"presents":[2],"a":[3,53,65],"new":[4],"methodology":[5],"of":[6,12,26,43,52,67,76],"chemical":[7],"substructure":[8],"recognition":[9],"by":[10,50],"interpretation":[11,20,68,75],"an":[13,77],"infrared":[14],"spectrum.":[15],"The":[16,41],"approach":[17],"in":[18,35,81,93],"spectrum":[19,80],"is":[21,39,48],"based":[22],"on":[23],"the":[24,74,86,94],"determination":[25],"functional":[27],"groups,":[28],"which":[29,70],"may":[30],"be":[31],"present":[32,90],"or":[33,91],"absent":[34,92],"compounds":[36],"whose":[37],"structure":[38],"unknown.":[40],"process":[42],"searching":[44],"for":[45],"spectrum-substructure":[46],"correlation":[47],"realized":[49],"application":[51],"statistical":[54],"algorithm.":[55],"In":[56],"this":[57],"method,":[58],"correlations":[59],"are":[60,71,89],"generalized":[61],"and":[62],"condensed":[63],"into":[64],"set":[66],"rules":[69],"applied":[72],"to":[73,83],"unknown":[78,95],"compound's":[79],"order":[82],"predict":[84],"whether":[85],"respective":[87],"substructures":[88],"molecule.":[96]},"counts_by_year":[{"year":2018,"cited_by_count":1},{"year":2015,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}