{"id":"https://openalex.org/W4385476447","doi":"https://doi.org/10.1021/acs.jcim.3c00749","title":"Infrared Spectral Analysis for Prediction of Functional Groups Based on Feature-Aggregated Deep Learning","display_name":"Infrared Spectral Analysis for Prediction of Functional Groups Based on Feature-Aggregated Deep Learning","publication_year":2023,"publication_date":"2023-08-02","ids":{"openalex":"https://openalex.org/W4385476447","doi":"https://doi.org/10.1021/acs.jcim.3c00749","pmid":"https://pubmed.ncbi.nlm.nih.gov/37531205"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00749","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00749","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","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/A5102709678","display_name":"Tianyi Wang","orcid":"https://orcid.org/0009-0007-3337-5932"},"institutions":[{"id":"https://openalex.org/I3131625388","display_name":"University Town of Shenzhen","ror":"https://ror.org/05f5j6225","country_code":"CN","type":"education","lineage":["https://openalex.org/I3131625388"]},{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tianyi Wang","raw_affiliation_strings":["Open FIESTA, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China","The State Key Laboratory of Chemical Oncogenomics, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China"],"affiliations":[{"raw_affiliation_string":"Open FIESTA, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China","institution_ids":["https://openalex.org/I3131625388","https://openalex.org/I99065089"]},{"raw_affiliation_string":"The State Key Laboratory of Chemical Oncogenomics, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China","institution_ids":["https://openalex.org/I3131625388","https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062620116","display_name":"Ying Tan","orcid":null},"institutions":[{"id":"https://openalex.org/I3131625388","display_name":"University Town of Shenzhen","ror":"https://ror.org/05f5j6225","country_code":"CN","type":"education","lineage":["https://openalex.org/I3131625388"]},{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ying Tan","raw_affiliation_strings":["Open FIESTA, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China","The State Key Laboratory of Chemical Oncogenomics, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China"],"affiliations":[{"raw_affiliation_string":"Open FIESTA, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China","institution_ids":["https://openalex.org/I3131625388","https://openalex.org/I99065089"]},{"raw_affiliation_string":"The State Key Laboratory of Chemical Oncogenomics, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China","institution_ids":["https://openalex.org/I3131625388","https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077700312","display_name":"Yu Chen","orcid":"https://orcid.org/0000-0002-5473-8022"},"institutions":[{"id":"https://openalex.org/I3131625388","display_name":"University Town of Shenzhen","ror":"https://ror.org/05f5j6225","country_code":"CN","type":"education","lineage":["https://openalex.org/I3131625388"]},{"id":"https://openalex.org/I4210102541","display_name":"Shenzhen Bay Laboratory","ror":"https://ror.org/00sdcjz77","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210102541"]},{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yu Zong Chen","raw_affiliation_strings":["Institute of Biomedical Health Technology and Engineering, Shenzhen Bay Laboratory, Shenzhen 518132, P.R. China","The State Key Laboratory of Chemical Oncogenomics, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China"],"affiliations":[{"raw_affiliation_string":"Institute of Biomedical Health Technology and Engineering, Shenzhen Bay Laboratory, Shenzhen 518132, P.R. China","institution_ids":["https://openalex.org/I4210102541"]},{"raw_affiliation_string":"The State Key Laboratory of Chemical Oncogenomics, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China","institution_ids":["https://openalex.org/I3131625388","https://openalex.org/I99065089"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026074846","display_name":"Chunyan Tan","orcid":"https://orcid.org/0000-0002-4263-2175"},"institutions":[{"id":"https://openalex.org/I3131625388","display_name":"University Town of Shenzhen","ror":"https://ror.org/05f5j6225","country_code":"CN","type":"education","lineage":["https://openalex.org/I3131625388"]},{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Chunyan Tan","raw_affiliation_strings":["Open FIESTA, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China","The State Key Laboratory of Chemical Oncogenomics, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China"],"affiliations":[{"raw_affiliation_string":"Open FIESTA, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China","institution_ids":["https://openalex.org/I3131625388","https://openalex.org/I99065089"]},{"raw_affiliation_string":"The State Key Laboratory of Chemical Oncogenomics, Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, P. R. China","institution_ids":["https://openalex.org/I3131625388","https://openalex.org/I99065089"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5026074846"],"corresponding_institution_ids":["https://openalex.org/I3131625388","https://openalex.org/I99065089"],"apc_list":null,"apc_paid":null,"fwci":4.1479,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.95259837,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"63","issue":"15","first_page":"4615","last_page":"4622"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9995999932289124,"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":0.9995999932289124,"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/T11667","display_name":"Advanced Chemical Sensor Technologies","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical 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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6873005032539368},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.6574441194534302},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.624782145023346},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6058167815208435},{"id":"https://openalex.org/keywords/feature-selection","display_name":"Feature selection","score":0.5916808247566223},{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.48889246582984924},{"id":"https://openalex.org/keywords/infrared-spectroscopy","display_name":"Infrared spectroscopy","score":0.4869333505630493},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4427567422389984},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4175493121147156},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3394036889076233},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2985864281654358}],"concepts":[{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6873005032539368},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.6574441194534302},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.624782145023346},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6058167815208435},{"id":"https://openalex.org/C148483581","wikidata":"https://www.wikidata.org/wiki/Q446488","display_name":"Feature selection","level":2,"score":0.5916808247566223},{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.48889246582984924},{"id":"https://openalex.org/C153642686","wikidata":"https://www.wikidata.org/wiki/Q70906","display_name":"Infrared spectroscopy","level":2,"score":0.4869333505630493},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4427567422389984},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4175493121147156},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3394036889076233},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2985864281654358},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","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":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013055","descriptor_name":"Spectrophotometry, Infrared","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013055","descriptor_name":"Spectrophotometry, Infrared","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013055","descriptor_name":"Spectrophotometry, Infrared","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013055","descriptor_name":"Spectrophotometry, Infrared","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00749","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00749","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},{"id":"pmid:37531205","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37531205","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 modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3186713316","display_name":null,"funder_award_id":"JCYJ20220530142812029","funder_id":"https://openalex.org/F4320326705","funder_display_name":"Science, Technology and Innovation Commission of Shenzhen Municipality"},{"id":"https://openalex.org/G7086288779","display_name":null,"funder_award_id":"2019YFA0905900","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"}],"funders":[{"id":"https://openalex.org/F4320326705","display_name":"Science, Technology and Innovation Commission of Shenzhen Municipality","ror":null},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null},{"id":"https://openalex.org/F4320337986","display_name":"Tsinghua Shenzhen International Graduate School","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W1983641700","https://openalex.org/W1994383689","https://openalex.org/W2013344684","https://openalex.org/W2016464262","https://openalex.org/W2018514828","https://openalex.org/W2080226666","https://openalex.org/W2084517312","https://openalex.org/W2085543539","https://openalex.org/W2097117768","https://openalex.org/W2112531993","https://openalex.org/W2801883710","https://openalex.org/W2864092311","https://openalex.org/W2883240419","https://openalex.org/W2901423359","https://openalex.org/W2902652978","https://openalex.org/W2925303501","https://openalex.org/W2937188942","https://openalex.org/W2941416737","https://openalex.org/W2951230751","https://openalex.org/W2979699590","https://openalex.org/W3010662401","https://openalex.org/W3033828772","https://openalex.org/W3035579699","https://openalex.org/W3037051586","https://openalex.org/W3047885487","https://openalex.org/W3082300343","https://openalex.org/W3093567206","https://openalex.org/W3113425074","https://openalex.org/W3127520010","https://openalex.org/W3137237498","https://openalex.org/W3161702062","https://openalex.org/W3176750058","https://openalex.org/W3195431841","https://openalex.org/W3202436444","https://openalex.org/W3205781804","https://openalex.org/W4206055961","https://openalex.org/W4210943698","https://openalex.org/W4220710821","https://openalex.org/W4229003343","https://openalex.org/W4289443624","https://openalex.org/W4294811860","https://openalex.org/W4309475252","https://openalex.org/W4321603581"],"related_works":["https://openalex.org/W4293226380","https://openalex.org/W4313906399","https://openalex.org/W4321487865","https://openalex.org/W2811106690","https://openalex.org/W4239306820","https://openalex.org/W2947043951","https://openalex.org/W2318112981","https://openalex.org/W4312417841","https://openalex.org/W4386564352","https://openalex.org/W2952668426"],"abstract_inverted_index":{"Infrared":[0],"(IR)":[1],"spectroscopy":[2],"is":[3,132],"a":[4,35,143],"powerful":[5],"and":[6,18,30,50,78,100,106],"versatile":[7],"tool":[8],"for":[9,40,92,119,142,172],"analyzing":[10],"functional":[11,54,90],"groups":[12,91],"in":[13,185],"organic":[14],"compounds.":[15],"A":[16],"complex":[17],"time-consuming":[19],"interpretation":[20,147],"of":[21,28,52,75,124,134,148,155,182],"massive":[22],"unknown":[23],"spectra":[24,61,141],"usually":[25],"requires":[26],"knowledge":[27],"chemistry":[29],"spectroscopy.":[31],"This":[32],"paper":[33],"presents":[34],"new":[36],"deep":[37],"learning":[38],"method":[39,176],"transforming":[41],"IR":[42,60,140],"spectral":[43,76,173],"features":[44],"into":[45],"intuitive":[46],"imagelike":[47],"feature":[48,107],"maps":[49,68],"prediction":[51,79,116],"major":[53,89],"groups.":[55],"We":[56],"obtained":[57],"8272":[58],"gas-phase":[59],"from":[62,139],"the":[63,72,125,153,180],"NIST":[64],"Chemistry":[65],"WebBook.":[66],"Feature":[67],"are":[69,81,95,158],"constructed":[70],"using":[71,98],"intrinsic":[73],"correlation":[74],"data,":[77],"models":[80,102],"developed":[82],"based":[83],"on":[84],"convolutional":[85],"neural":[86],"networks.":[87],"Twenty-one":[88],"each":[93],"molecule":[94],"successfully":[96],"identified":[97],"binary":[99],"multilabel":[101,110],"without":[103],"expert":[104],"guidance":[105],"selection.":[108],"The":[109,146],"classification":[111],"model":[112,131,150],"can":[113],"produce":[114],"all":[115],"results":[117],"simultaneously":[118],"rapid":[120],"characterization.":[121],"Further":[122],"analysis":[123],"detailed":[126],"substructures":[127],"indicates":[128],"that":[129,152],"our":[130,149,175],"capable":[133],"obtaining":[135],"abundant":[136],"structural":[137],"information":[138],"comprehensive":[144],"investigation.":[145],"reveals":[151],"peaks":[154],"most":[156],"interest":[157],"similar":[159],"to":[160,168,179],"those":[161],"often":[162],"considered":[163],"by":[164],"spectroscopists.":[165],"In":[166],"addition":[167],"demonstrating":[169],"great":[170],"potential":[171],"identification,":[174],"may":[177],"contribute":[178],"development":[181],"automated":[183],"analyses":[184],"many":[186],"fields.":[187]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":19},{"year":2024,"cited_by_count":5}],"updated_date":"2026-04-04T08:04:53.788161","created_date":"2025-10-10T00:00:00"}
