{"id":"https://openalex.org/W1986283898","doi":"https://doi.org/10.1021/ci00013a024","title":"Inherent limitations of linear additivity models for the estimation of carbon-13 NMR chemical shift values of polysubstituted benzenes: some new findings using the SCSD algorithm","display_name":"Inherent limitations of linear additivity models for the estimation of carbon-13 NMR chemical shift values of polysubstituted benzenes: some new findings using the SCSD algorithm","publication_year":1993,"publication_date":"1993-05-01","ids":{"openalex":"https://openalex.org/W1986283898","doi":"https://doi.org/10.1021/ci00013a024","mag":"1986283898"},"language":"en","primary_location":{"id":"doi:10.1021/ci00013a024","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00013a024","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/A5012283780","display_name":"Lingran Chen","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Lingran Chen","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5065898378","display_name":"Wolfgang Robien","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Wolfgang Robien","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5012283780"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.5573,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.54574981,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"33","issue":"3","first_page":"447","last_page":"452"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9976000189781189,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9976000189781189,"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/T12603","display_name":"NMR spectroscopy and applications","score":0.9850000143051147,"subfield":{"id":"https://openalex.org/subfields/3106","display_name":"Nuclear and High Energy Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.9782000184059143,"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/additive-function","display_name":"Additive function","score":0.8327686786651611},{"id":"https://openalex.org/keywords/chemical-shift","display_name":"Chemical shift","score":0.5838615894317627},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.44454336166381836},{"id":"https://openalex.org/keywords/carbon-13-nmr","display_name":"Carbon-13 NMR","score":0.41601958870887756},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.40234580636024475},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3816032409667969},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3307989835739136},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.2164144515991211},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.10858321189880371}],"concepts":[{"id":"https://openalex.org/C38803922","wikidata":"https://www.wikidata.org/wiki/Q95745348","display_name":"Additive function","level":2,"score":0.8327686786651611},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.5838615894317627},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.44454336166381836},{"id":"https://openalex.org/C163111631","wikidata":"https://www.wikidata.org/wiki/Q1952454","display_name":"Carbon-13 NMR","level":2,"score":0.41601958870887756},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.40234580636024475},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3816032409667969},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3307989835739136},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2164144515991211},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.10858321189880371},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci00013a024","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00013a024","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":0,"referenced_works":[],"related_works":["https://openalex.org/W2093544343","https://openalex.org/W2383138413","https://openalex.org/W2016898180","https://openalex.org/W2070363009","https://openalex.org/W4246098882","https://openalex.org/W2033747849","https://openalex.org/W2390988547","https://openalex.org/W2017689048","https://openalex.org/W2048842914","https://openalex.org/W1981354842"],"abstract_inverted_index":{"ADVERTISEMENT":[0],"RETURN":[1],"TO":[2],"ISSUEPREVArticleNEXTInherent":[3],"limitations":[4],"of":[5,12,18,67,102,128],"linear":[6],"additivity":[7],"models":[8],"for":[9,160],"the":[10,25,64,95,100,129,140,153,156,161,168,174],"estimation":[11],"carbon-13":[13],"NMR":[14],"chemical":[15],"shift":[16],"values":[17],"polysubstituted":[19],"benzenes:":[20],"some":[21],"new":[22],"findings":[23],"using":[24],"SCSD":[26],"algorithmLingran":[27],"Chen":[28],"and":[29,77,82,111,155,172,188,190],"Wolfgang":[30],"RobienCite":[31],"this:":[32],"J.":[33],"Chem.":[34],"Inf.":[35],"Comput.":[36],"Sci.":[37],"1993,":[38],"33,":[39],"3,":[40],"447\u2013452Publication":[41],"Date":[42],"(Print):May":[43],"1,":[44],"1993Publication":[45],"History":[46],"Published":[47],"online1":[48],"May":[49,53],"2002Published":[50],"inissue":[51],"1":[52],"1993https://pubs.acs.org/doi/10.1021/ci00013a024https://doi.org/10.1021/ci00013a024research-articleACS":[54],"PublicationsRequest":[55],"reuse":[56],"permissionsArticle":[57],"Views29Altmetric-Citations3LEARN":[58],"ABOUT":[59],"THESE":[60],"METRICSArticle":[61],"Views":[62],"are":[63,86,99],"COUNTER-compliant":[65],"sum":[66],"full":[68],"text":[69],"article":[70,134],"downloads":[71],"since":[72],"November":[73],"2008":[74],"(both":[75],"PDF":[76],"HTML)":[78],"across":[79],"all":[80],"institutions":[81],"individuals.":[83],"These":[84],"metrics":[85],"regularly":[87],"updated":[88,112],"to":[89,94],"reflect":[90],"usage":[91],"leading":[92],"up":[93],"last":[96],"few":[97],"days.Citations":[98],"number":[101],"other":[103],"articles":[104],"citing":[105],"this":[106],"article,":[107],"calculated":[108],"by":[109],"Crossref":[110,118],"daily.":[113],"Find":[114,164],"more":[115,165],"information":[116,166],"about":[117,152],"citation":[119],"counts.The":[120],"Altmetric":[121,169],"Attention":[122,170],"Score":[123,171],"is":[124,176],"a":[125,132,145],"quantitative":[126],"measure":[127],"attention":[130],"that":[131],"research":[133],"has":[135],"received":[136],"online.":[137],"Clicking":[138],"on":[139,167],"donut":[141],"icon":[142],"will":[143],"load":[144],"page":[146],"at":[147],"altmetric.com":[148],"with":[149,184],"additional":[150],"details":[151],"score":[154,175],"social":[157],"media":[158],"presence":[159],"given":[162],"article.":[163],"how":[173],"calculated.":[177],"Share":[178,193],"Add":[179],"toView":[180],"InAdd":[181],"Full":[182],"Text":[183],"ReferenceAdd":[185],"Description":[186],"ExportRISCitationCitation":[187],"abstractCitation":[189],"referencesMore":[191],"Options":[192],"onFacebookTwitterWechatLinked":[194],"InRedditEmail":[195],"Other":[196],"access":[197],"options":[198],"Get":[199],"e-Alerts":[200]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
