{"id":"https://openalex.org/W1978337258","doi":"https://doi.org/10.1021/ac9709920","title":"Influence of Temperature on Vibrational Spectra and Consequences for the Predictive Ability of Multivariate Models","display_name":"Influence of Temperature on Vibrational Spectra and Consequences for the Predictive Ability of Multivariate Models","publication_year":1998,"publication_date":"1998-03-27","ids":{"openalex":"https://openalex.org/W1978337258","doi":"https://doi.org/10.1021/ac9709920","mag":"1978337258","pmid":"https://pubmed.ncbi.nlm.nih.gov/21651271"},"language":"en","primary_location":{"id":"doi:10.1021/ac9709920","doi":"https://doi.org/10.1021/ac9709920","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ac9709920","pdf_url":null,"source":{"id":"https://openalex.org/S191963794","display_name":"Analytical Chemistry","issn_l":"0003-2700","issn":["0003-2700","1520-6882"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-class-a","anvur-scientific","cwts-core","dongbi-a","doyens","jufo-3","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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":"Analytical Chemistry","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W1978337258"],"child_works_count":0,"type":"article","is_traditional":true,"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/A5053571460","display_name":"Florian W\u00fclfert","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I887064364","display_name":"University of Amsterdam","ror":"https://ror.org/04dkp9463","country_code":"NL","type":"education","lineage":["https://openalex.org/I887064364"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Florian W\u00fclfert","raw_affiliation_strings":["Department of Chemical Engineering, Process Analysis & Chemometrics, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Process Analysis & Chemometrics, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands","institution_ids":["https://openalex.org/I887064364"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048449675","display_name":"Wim Th. Kok","orcid":"https://orcid.org/0000-0001-5090-3513","observed_orcids":["https://orcid.org/0000-0001-5090-3513"]},"institutions":[{"id":"https://openalex.org/I887064364","display_name":"University of Amsterdam","ror":"https://ror.org/04dkp9463","country_code":"NL","type":"education","lineage":["https://openalex.org/I887064364"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Wim Th. Kok","raw_affiliation_strings":["Department of Chemical Engineering, Process Analysis & Chemometrics, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Process Analysis & Chemometrics, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands","institution_ids":["https://openalex.org/I887064364"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083251527","display_name":"Age K. Smilde","orcid":"https://orcid.org/0000-0002-3052-4644","observed_orcids":["https://orcid.org/0000-0002-3052-4644"]},"institutions":[{"id":"https://openalex.org/I887064364","display_name":"University of Amsterdam","ror":"https://ror.org/04dkp9463","country_code":"NL","type":"education","lineage":["https://openalex.org/I887064364"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Age K. Smilde","raw_affiliation_strings":["Department of Chemical Engineering, Process Analysis & Chemometrics, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Process Analysis & Chemometrics, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands","institution_ids":["https://openalex.org/I887064364"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5083251527"],"corresponding_institution_ids":["https://openalex.org/I887064364"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":6.1118,"has_fulltext":true,"cited_by_count":229,"citation_normalized_percentile":{"value":0.97700567,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":100},"biblio":{"volume":"70","issue":"9","first_page":"1761","last_page":"1767"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":1.0,"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":1.0,"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/T10876","display_name":"Fault Detection and Control Systems","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T14249","display_name":"Water Quality Monitoring and Analysis","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2311","display_name":"Waste Management and Disposal"},"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/vibrational-spectra","display_name":"vibrational spectra","score":0.8640000224113464},{"id":"https://openalex.org/keywords/multivariate-calibration","display_name":"multivariate calibration","score":0.746999979019165},{"id":"https://openalex.org/keywords/partial-least-squares","display_name":"partial least squares","score":0.8180000185966492},{"id":"https://openalex.org/keywords/sensitivity-analysis","display_name":"sensitivity analysis","score":0.5440000295639038},{"id":"https://openalex.org/keywords/prediction-error","display_name":"prediction error","score":0.5429999828338623},{"id":"https://openalex.org/keywords/process-analytical-technology","display_name":"process analytical technology","score":0.5989999771118164}],"concepts":[{"id":"https://openalex.org/C165838908","wikidata":"https://www.wikidata.org/wiki/Q736777","display_name":"Calibration","level":2,"score":0.7118453979492188},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7075144052505493},{"id":"https://openalex.org/C21200559","wikidata":"https://www.wikidata.org/wiki/Q7451068","display_name":"Sensitivity (control systems)","level":2,"score":0.7005318403244019},{"id":"https://openalex.org/C161584116","wikidata":"https://www.wikidata.org/wiki/Q1952580","display_name":"Multivariate statistics","level":2,"score":0.6015514731407166},{"id":"https://openalex.org/C22354355","wikidata":"https://www.wikidata.org/wiki/Q422009","display_name":"Partial least squares regression","level":2,"score":0.5272974967956543},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.4926057457923889},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.35147321224212646},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.29227226972579956},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.10672831535339355},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.06871727108955383},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0},{"id":"https://openalex.org/C24326235","wikidata":"https://www.wikidata.org/wiki/Q126095","display_name":"Electronic engineering","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":4,"locations":[{"id":"doi:10.1021/ac9709920","doi":"https://doi.org/10.1021/ac9709920","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ac9709920","pdf_url":null,"source":{"id":"https://openalex.org/S191963794","display_name":"Analytical Chemistry","issn_l":"0003-2700","issn":["0003-2700","1520-6882"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-class-a","anvur-scientific","cwts-core","dongbi-a","doyens","jufo-3","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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":"Analytical Chemistry","raw_type":"journal-article"},{"id":"pmid:21651271","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21651271","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,"listed_in":[],"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":"Analytical chemistry","raw_type":"Journal Article"},{"id":"pmh:amcpub:oai:pure.amc.nl:publications/eb585b0b-11fb-4546-9e5a-44022159b022","doi":null,"is_oa":false,"landing_page_url":"https://pure.amc.nl/en/publications/influence-of-temperature-on-vibrational-spectra-and-consequences-for-the-predictive-ability-of-multivariate-models(eb585b0b-11fb-4546-9e5a-44022159b022).html","pdf_url":null,"source":{"id":"https://openalex.org/S4306401843","display_name":"Data Archiving and Networked Services (DANS)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1322597698","host_organization_name":"Royal Netherlands Academy of Arts and Sciences","host_organization_lineage":["https://openalex.org/I1322597698"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Analytical chemistry, 70(9), 1761 - 1767. American Chemical Society","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pure.amsterdamumc.nl:openaire_cris_publications/31bacbbe-6c76-4114-bb8a-2deb9ead55c1","doi":null,"is_oa":false,"landing_page_url":"https://pure.amsterdamumc.nl/en/publications/31bacbbe-6c76-4114-bb8a-2deb9ead55c1","pdf_url":null,"source":{"id":"https://openalex.org/S7407055222","display_name":"Pure Amsterdam UMC","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"W\u00fclfert, F, Kok, W T & Smilde, A K 1998, 'Influence of temperature on vibrational spectra and consequences for the predictive ability of multivariate models', Analytical chemistry, vol. 70, no. 9, pp. 1761-1767. https://doi.org/10.1021/ac9709920","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":20,"referenced_works":["https://openalex.org/W1536675431","https://openalex.org/W1978244683","https://openalex.org/W1983137914","https://openalex.org/W1983189094","https://openalex.org/W1986150909","https://openalex.org/W1999975019","https://openalex.org/W2005509843","https://openalex.org/W2019582382","https://openalex.org/W2021997671","https://openalex.org/W2033084569","https://openalex.org/W2049815168","https://openalex.org/W2059854616","https://openalex.org/W2079921579","https://openalex.org/W2083153570","https://openalex.org/W2092582183","https://openalex.org/W2093572066","https://openalex.org/W2135396899","https://openalex.org/W2145172167","https://openalex.org/W2333027913","https://openalex.org/W4245468220"],"related_works":["https://openalex.org/W2063727984","https://openalex.org/W2123126616","https://openalex.org/W2726183310","https://openalex.org/W2094475447","https://openalex.org/W2612722074","https://openalex.org/W3087360775","https://openalex.org/W1966672534","https://openalex.org/W2112036971","https://openalex.org/W2761610237","https://openalex.org/W2028787786"],"abstract_inverted_index":{"Temperature,":[0],"pressure,":[1],"viscosity,":[2],"and":[3,23,66,69,81],"other":[4],"process":[5,21],"variables":[6],"fluctuate":[7],"during":[8],"an":[9],"industrial":[10],"process.":[11],"When":[12],"vibrational":[13],"spectra":[14,33,57],"are":[15,61,75,88,133],"measured":[16],"on-":[17],"or":[18],"in-line":[19],"for":[20,110],"analytical":[22],"control":[24],"purposes,":[25],"the":[26,29,32,46,96,105,108,116,142,147,167],"fluctuations":[27],"influence":[28,39],"shape":[30],"of":[31,40,49,58,84,107,118,130,149,164],"in":[34,115,141],"a":[35,85,162],"nonlinear":[36],"manner.":[37],"The":[38,77,127],"these":[41],"temperature-induced":[42],"spectral":[43],"variations":[44],"on":[45],"predictive":[47],"ability":[48],"multivariate":[50],"calibration":[51,73,157],"model":[52,120],"is":[53,125,139],"assessed.":[54],"Short-wave":[55],"NIR":[56],"ethanol/water/2-propanol":[59],"mixtures":[60],"taken":[62],"at":[63,146],"different":[64,67],"temperatures,":[65],"local":[68,97,119],"global":[70,131],"partial":[71],"least-squares":[72],"strategies":[74],"applied.":[76],"resulting":[78],"prediction":[79,111,128],"errors":[80,129],"sensitivity":[82,103],"vectors":[83],"test":[86],"set":[87,144],"compared.":[89],"For":[90],"data":[91,143],"with":[92,101,159],"no":[93],"temperature":[94,109,123,137,168],"variation,":[95],"models":[98,132,158],"perform":[99],"best":[100],"high":[102,160],"but":[104,145],"knowledge":[106],"measurements":[112],"cannot":[113],"aid":[114],"improvement":[117],"predictions":[121],"when":[122,136],"variation":[124,138],"introduced.":[126],"considerably":[134],"lower":[135],"present":[140],"expense":[148],"sensitivity.":[150],"To":[151],"be":[152,170],"able":[153],"to":[154],"build":[155],"temperature-stable":[156],"sensitivity,":[161],"way":[163],"explicitly":[165],"modeling":[166],"should":[169],"found.":[171]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":12},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":8},{"year":2015,"cited_by_count":7},{"year":2014,"cited_by_count":9},{"year":2013,"cited_by_count":15},{"year":2012,"cited_by_count":6}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}
