{"id":"https://openalex.org/W2046841137","doi":"https://doi.org/10.1016/s0097-8485(97)00019-3","title":"13C NMR chemical shift sum prediction for alkanes using neural networks","display_name":"13C NMR chemical shift sum prediction for alkanes using neural networks","publication_year":1997,"publication_date":"1997-01-01","ids":{"openalex":"https://openalex.org/W2046841137","doi":"https://doi.org/10.1016/s0097-8485(97)00019-3","mag":"2046841137"},"language":"en","primary_location":{"id":"doi:10.1016/s0097-8485(97)00019-3","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0097-8485(97)00019-3","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 & 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/A5006473765","display_name":"Ovidiu Ivanciuc","orcid":null},"institutions":[{"id":"https://openalex.org/I61641377","display_name":"Universitatea Na\u021bional\u0103 de \u0218tiin\u021b\u0103 \u0219i Tehnologie Politehnica Bucure\u0219ti","ror":"https://ror.org/0558j5q12","country_code":"RO","type":"education","lineage":["https://openalex.org/I61641377"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"O. Ivanciuc","raw_affiliation_strings":["Department of Organic Chemistry, Faculty of Chemical Technology, University \u201cPolitehnica\u201d of Bucharest, Splaiul Independentei 313, 77206, Bucharest, Romania"],"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Faculty of Chemical Technology, University \u201cPolitehnica\u201d of Bucharest, Splaiul Independentei 313, 77206, Bucharest, Romania","institution_ids":["https://openalex.org/I61641377"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083755652","display_name":"Jean-Pierre Rabine","orcid":null},"institutions":[{"id":"https://openalex.org/I201841394","display_name":"Universit\u00e9 C\u00f4te d'Azur","ror":"https://ror.org/019tgvf94","country_code":"FR","type":"education","lineage":["https://openalex.org/I201841394"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"J.-P. Rabine","raw_affiliation_strings":["LARTIC, University of Nice-Sophia Antipolis, Parc Valrose 06108, Nice, Cedex, France"],"affiliations":[{"raw_affiliation_string":"LARTIC, University of Nice-Sophia Antipolis, Parc Valrose 06108, Nice, Cedex, France","institution_ids":["https://openalex.org/I201841394"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040646066","display_name":"Daniel Cabrol\u2010Bass","orcid":null},"institutions":[{"id":"https://openalex.org/I201841394","display_name":"Universit\u00e9 C\u00f4te d'Azur","ror":"https://ror.org/019tgvf94","country_code":"FR","type":"education","lineage":["https://openalex.org/I201841394"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"D. Cabrol-Bass","raw_affiliation_strings":["LARTIC, University of Nice-Sophia Antipolis, Parc Valrose 06108, Nice, Cedex, France"],"affiliations":[{"raw_affiliation_string":"LARTIC, University of Nice-Sophia Antipolis, Parc Valrose 06108, Nice, Cedex, France","institution_ids":["https://openalex.org/I201841394"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5040646066"],"corresponding_institution_ids":["https://openalex.org/I201841394"],"apc_list":null,"apc_paid":null,"fwci":0.9959,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.7100105,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"21","issue":"6","first_page":"437","last_page":"443"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"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"}},"topics":[{"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.998199999332428,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9965000152587891,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.7765052318572998},{"id":"https://openalex.org/keywords/activation-function","display_name":"Activation function","score":0.7237796783447266},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.6403694748878479},{"id":"https://openalex.org/keywords/calibration","display_name":"Calibration","score":0.6341738700866699},{"id":"https://openalex.org/keywords/hyperbolic-function","display_name":"Hyperbolic function","score":0.5955081582069397},{"id":"https://openalex.org/keywords/tangent","display_name":"Tangent","score":0.5383473634719849},{"id":"https://openalex.org/keywords/linear-regression","display_name":"Linear regression","score":0.5328102111816406},{"id":"https://openalex.org/keywords/linear-model","display_name":"Linear model","score":0.4854762852191925},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.44825220108032227},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.38245853781700134},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.35564136505126953},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.34967240691185},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2522505521774292},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.18028780817985535},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.15917107462882996}],"concepts":[{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.7765052318572998},{"id":"https://openalex.org/C38365724","wikidata":"https://www.wikidata.org/wiki/Q4677469","display_name":"Activation function","level":3,"score":0.7237796783447266},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.6403694748878479},{"id":"https://openalex.org/C165838908","wikidata":"https://www.wikidata.org/wiki/Q736777","display_name":"Calibration","level":2,"score":0.6341738700866699},{"id":"https://openalex.org/C92047909","wikidata":"https://www.wikidata.org/wiki/Q204034","display_name":"Hyperbolic function","level":2,"score":0.5955081582069397},{"id":"https://openalex.org/C138187205","wikidata":"https://www.wikidata.org/wiki/Q131251","display_name":"Tangent","level":2,"score":0.5383473634719849},{"id":"https://openalex.org/C48921125","wikidata":"https://www.wikidata.org/wiki/Q10861030","display_name":"Linear regression","level":2,"score":0.5328102111816406},{"id":"https://openalex.org/C163175372","wikidata":"https://www.wikidata.org/wiki/Q3339222","display_name":"Linear model","level":2,"score":0.4854762852191925},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.44825220108032227},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.38245853781700134},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.35564136505126953},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.34967240691185},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2522505521774292},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.18028780817985535},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.15917107462882996},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/s0097-8485(97)00019-3","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0097-8485(97)00019-3","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 & 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":32,"referenced_works":["https://openalex.org/W1498436455","https://openalex.org/W1514205146","https://openalex.org/W1967654659","https://openalex.org/W1971735090","https://openalex.org/W1988358579","https://openalex.org/W1993695641","https://openalex.org/W1997635929","https://openalex.org/W2009728036","https://openalex.org/W2012414637","https://openalex.org/W2019222625","https://openalex.org/W2027197837","https://openalex.org/W2031281508","https://openalex.org/W2040248767","https://openalex.org/W2049529694","https://openalex.org/W2052938548","https://openalex.org/W2054779318","https://openalex.org/W2059473103","https://openalex.org/W2061519648","https://openalex.org/W2085477109","https://openalex.org/W2095435830","https://openalex.org/W2103496339","https://openalex.org/W2127644822","https://openalex.org/W2137983211","https://openalex.org/W2138605807","https://openalex.org/W2146762802","https://openalex.org/W2332335868","https://openalex.org/W2595442566","https://openalex.org/W2950180815","https://openalex.org/W2952363531","https://openalex.org/W3163966812","https://openalex.org/W4253727551","https://openalex.org/W6665190233"],"related_works":["https://openalex.org/W3022392884","https://openalex.org/W3012219884","https://openalex.org/W3012292080","https://openalex.org/W3194468165","https://openalex.org/W2016147052","https://openalex.org/W2098189614","https://openalex.org/W1985010875","https://openalex.org/W4296079654","https://openalex.org/W4200352275","https://openalex.org/W2366628060"],"abstract_inverted_index":null,"counts_by_year":[{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}