{"id":"https://openalex.org/W2080435837","doi":"https://doi.org/10.1021/ci970293o","title":"Neural Network Correction of PM3-Predicted Infrared Spectra","display_name":"Neural Network Correction of PM3-Predicted Infrared Spectra","publication_year":1998,"publication_date":"1998-04-15","ids":{"openalex":"https://openalex.org/W2080435837","doi":"https://doi.org/10.1021/ci970293o","mag":"2080435837"},"language":"en","primary_location":{"id":"doi:10.1021/ci970293o","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci970293o","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"],"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/A5063501500","display_name":"Christopher Barden","orcid":"https://orcid.org/0000-0002-8553-6247"},"institutions":[{"id":"https://openalex.org/I11883440","display_name":"James Madison University","ror":"https://ror.org/028pmsz77","country_code":"US","type":"education","lineage":["https://openalex.org/I11883440"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Christopher J. Barden","raw_affiliation_strings":["Department of Chemistry, James Madison University, Harrisonburg, Virginia 22807"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, James Madison University, Harrisonburg, Virginia 22807","institution_ids":["https://openalex.org/I11883440"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038221792","display_name":"Marc K. Boysworth","orcid":null},"institutions":[{"id":"https://openalex.org/I11883440","display_name":"James Madison University","ror":"https://ror.org/028pmsz77","country_code":"US","type":"education","lineage":["https://openalex.org/I11883440"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Marc K. Boysworth","raw_affiliation_strings":["Department of Chemistry, James Madison University, Harrisonburg, Virginia 22807"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, James Madison University, Harrisonburg, Virginia 22807","institution_ids":["https://openalex.org/I11883440"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5030396657","display_name":"Frank A. Palocsay","orcid":null},"institutions":[{"id":"https://openalex.org/I11883440","display_name":"James Madison University","ror":"https://ror.org/028pmsz77","country_code":"US","type":"education","lineage":["https://openalex.org/I11883440"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Frank A. Palocsay","raw_affiliation_strings":["Department of Chemistry, James Madison University, Harrisonburg, Virginia 22807"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, James Madison University, Harrisonburg, Virginia 22807","institution_ids":["https://openalex.org/I11883440"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5063501500"],"corresponding_institution_ids":["https://openalex.org/I11883440"],"apc_list":null,"apc_paid":null,"fwci":0.5022,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.6557377,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"38","issue":"3","first_page":"483","last_page":"488"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12120","display_name":"Air Quality Monitoring and Forecasting","score":0.9904000163078308,"subfield":{"id":"https://openalex.org/subfields/2305","display_name":"Environmental Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12120","display_name":"Air Quality Monitoring and Forecasting","score":0.9904000163078308,"subfield":{"id":"https://openalex.org/subfields/2305","display_name":"Environmental Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11111","display_name":"Spectroscopy and Laser Applications","score":0.9882000088691711,"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/T14249","display_name":"Water Quality Monitoring and Analysis","score":0.9775000214576721,"subfield":{"id":"https://openalex.org/subfields/2311","display_name":"Industrial and Manufacturing Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/infrared","display_name":"Infrared","score":0.6128833889961243},{"id":"https://openalex.org/keywords/infrared-spectroscopy","display_name":"Infrared spectroscopy","score":0.535226047039032},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5235673785209656},{"id":"https://openalex.org/keywords/spectral-line","display_name":"Spectral line","score":0.4463042914867401},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3405567407608032},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.24695324897766113},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.2314263880252838},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.22843119502067566},{"id":"https://openalex.org/keywords/optics","display_name":"Optics","score":0.1177833080291748},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08843213319778442},{"id":"https://openalex.org/keywords/astronomy","display_name":"Astronomy","score":0.05477127432823181}],"concepts":[{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.6128833889961243},{"id":"https://openalex.org/C153642686","wikidata":"https://www.wikidata.org/wiki/Q70906","display_name":"Infrared spectroscopy","level":2,"score":0.535226047039032},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5235673785209656},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.4463042914867401},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3405567407608032},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.24695324897766113},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2314263880252838},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.22843119502067566},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.1177833080291748},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08843213319778442},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.05477127432823181}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci970293o","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci970293o","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"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":11,"referenced_works":["https://openalex.org/W1492897691","https://openalex.org/W1981007178","https://openalex.org/W1984801189","https://openalex.org/W2014698996","https://openalex.org/W2030660285","https://openalex.org/W2042687473","https://openalex.org/W2042742579","https://openalex.org/W2051145909","https://openalex.org/W2063222925","https://openalex.org/W2071000240","https://openalex.org/W2077265044"],"related_works":["https://openalex.org/W2135375667","https://openalex.org/W4323652357","https://openalex.org/W4236933654","https://openalex.org/W2008512696","https://openalex.org/W2916853706","https://openalex.org/W2490963019","https://openalex.org/W2018674345","https://openalex.org/W2469340274","https://openalex.org/W117824151","https://openalex.org/W1982027788"],"abstract_inverted_index":{"We":[0],"describe":[1],"the":[2,11,21,34,73],"application":[3],"of":[4,13,36,47,49,56],"neural":[5,28,76,103],"networks":[6,29],"to":[7,32,72,87],"a":[8,37,43,80],"theoretical":[9],"problem:":[10],"correction":[12],"inaccuracies":[14],"in":[15,66,97],"infrared":[16,39,54],"spectra":[17,55],"as":[18],"predicted":[19],"by":[20],"PM3":[22],"semiempirical":[23],"method.":[24],"Twenty-eight":[25],"\u201cpeak-correcting\u201d":[26,75],"back-propagation":[27],"were":[30,59],"trained":[31],"predict":[33],"location":[35],"characteristic":[38],"peak":[40,105],"when":[41],"given":[42],"scaled":[44],"topological":[45],"map":[46],"one":[48],"1116":[50],"literature":[51],"spectra.":[52],"The":[53],"200":[57],"aliphatics":[58],"then":[60],"calculated":[61],"using":[62],"PM3,":[63],"displayed":[64],"graphically":[65],"Infrared":[67],"Spectrum":[68],"Comparison,":[69],"and":[70,102],"submitted":[71],"appropriate":[74],"network(s)":[77],"based":[78],"on":[79],"rule":[81],"set":[82],"implemented":[83],"via":[84],"an":[85,93],"interface":[86],"HyperCube's":[88],"HyperChem":[89],"software.":[90],"Results":[91],"show":[92],"average":[94],"8-fold":[95],"decrease":[96],"prediction":[98],"error":[99],"between":[100],"PM3-predicted":[101],"network-corrected":[104],"locations.":[106]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
