{"id":"https://openalex.org/W4413336640","doi":"https://doi.org/10.1021/acs.jcim.5c01537","title":"Curating and Visualizing the Analytical Methods and the Open Spectral Database\u2019s Chemical Functional Use Taxonomy","display_name":"Curating and Visualizing the Analytical Methods and the Open Spectral Database\u2019s Chemical Functional Use Taxonomy","publication_year":2025,"publication_date":"2025-08-20","ids":{"openalex":"https://openalex.org/W4413336640","doi":"https://doi.org/10.1021/acs.jcim.5c01537","pmid":"https://pubmed.ncbi.nlm.nih.gov/40831035"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01537","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01537","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/A5112821475","display_name":"E. Tyler Carr","orcid":null},"institutions":[{"id":"https://openalex.org/I1281378812","display_name":"Oak Ridge Associated Universities","ror":"https://ror.org/0526p1y61","country_code":"US","type":"education","lineage":["https://openalex.org/I1281378812"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"E. Tyler Carr","raw_affiliation_strings":["Oak Ridge Affiliated Universities (ORAU) Student Services Contractor, 109 T.W Alexander Drive, Research Triangle Park, North Carolina 27711, United States"],"raw_orcid":"https://orcid.org/0009-0004-1352-0336","affiliations":[{"raw_affiliation_string":"Oak Ridge Affiliated Universities (ORAU) Student Services Contractor, 109 T.W Alexander Drive, Research Triangle Park, North Carolina 27711, United States","institution_ids":["https://openalex.org/I1281378812"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5117842902","display_name":"Gregory Janesch","orcid":"https://orcid.org/0009-0005-1655-9479"},"institutions":[{"id":"https://openalex.org/I1281378812","display_name":"Oak Ridge Associated Universities","ror":"https://ror.org/0526p1y61","country_code":"US","type":"education","lineage":["https://openalex.org/I1281378812"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gregory Janesch","raw_affiliation_strings":["Oak Ridge Affiliated Universities (ORAU) Student Services Contractor, 109 T.W Alexander Drive, Research Triangle Park, North Carolina 27711, United States"],"raw_orcid":"https://orcid.org/0009-0005-1655-9479","affiliations":[{"raw_affiliation_string":"Oak Ridge Affiliated Universities (ORAU) Student Services Contractor, 109 T.W Alexander Drive, Research Triangle Park, North Carolina 27711, United States","institution_ids":["https://openalex.org/I1281378812"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050496882","display_name":"Nathaniel Charest","orcid":"https://orcid.org/0000-0003-4252-0365"},"institutions":[{"id":"https://openalex.org/I1302368450","display_name":"Environmental Protection Agency","ror":"https://ror.org/03tns0030","country_code":"US","type":"government","lineage":["https://openalex.org/I1302368450"]},{"id":"https://openalex.org/I1309191912","display_name":"Research Triangle Park Foundation","ror":"https://ror.org/03eqttr49","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I1309191912"]},{"id":"https://openalex.org/I4210159480","display_name":"Environmental Protection Agency","ror":"https://ror.org/05qbqeh37","country_code":"IE","type":"funder","lineage":["https://openalex.org/I4210159480"]}],"countries":["IE","US"],"is_corresponding":false,"raw_author_name":"Nathaniel Charest","raw_affiliation_strings":["Center for Computational Toxicology and Exposure","Office of Research and Development, U.S. Environmental Protection Agency","Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States"],"raw_orcid":"https://orcid.org/0000-0003-4252-0365","affiliations":[{"raw_affiliation_string":"Center for Computational Toxicology and Exposure","institution_ids":[]},{"raw_affiliation_string":"Office of Research and Development, U.S. Environmental Protection Agency","institution_ids":["https://openalex.org/I4210159480"]},{"raw_affiliation_string":"Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States","institution_ids":["https://openalex.org/I1309191912","https://openalex.org/I1302368450"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5098776768","display_name":"Michael Zurek-Ost","orcid":"https://orcid.org/0000-0001-5013-4240"},"institutions":[{"id":"https://openalex.org/I1281378812","display_name":"Oak Ridge Associated Universities","ror":"https://ror.org/0526p1y61","country_code":"US","type":"education","lineage":["https://openalex.org/I1281378812"]},{"id":"https://openalex.org/I1289243028","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56","country_code":"US","type":"facility","lineage":["https://openalex.org/I1289243028","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I4210159294"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael Zurek-Ost","raw_affiliation_strings":["Oak Ridge Institute for Science and Education (ORISE), 299 Bethel Valley Rd, Oak Ridge, Tennessee 37830, United States"],"raw_orcid":"https://orcid.org/0000-0001-5013-4240","affiliations":[{"raw_affiliation_string":"Oak Ridge Institute for Science and Education (ORISE), 299 Bethel Valley Rd, Oak Ridge, Tennessee 37830, United States","institution_ids":["https://openalex.org/I1281378812","https://openalex.org/I1289243028"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062843937","display_name":"Katherine A. Phillips","orcid":"https://orcid.org/0000-0001-5703-0698"},"institutions":[{"id":"https://openalex.org/I1302368450","display_name":"Environmental Protection Agency","ror":"https://ror.org/03tns0030","country_code":"US","type":"government","lineage":["https://openalex.org/I1302368450"]},{"id":"https://openalex.org/I1309191912","display_name":"Research Triangle Park Foundation","ror":"https://ror.org/03eqttr49","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I1309191912"]},{"id":"https://openalex.org/I4210159480","display_name":"Environmental Protection Agency","ror":"https://ror.org/05qbqeh37","country_code":"IE","type":"funder","lineage":["https://openalex.org/I4210159480"]}],"countries":["IE","US"],"is_corresponding":false,"raw_author_name":"Katherine Phillips","raw_affiliation_strings":["Center for Computational Toxicology and Exposure","Office of Research and Development, U.S. Environmental Protection Agency","Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States"],"raw_orcid":"https://orcid.org/0000-0001-5703-0698","affiliations":[{"raw_affiliation_string":"Center for Computational Toxicology and Exposure","institution_ids":[]},{"raw_affiliation_string":"Office of Research and Development, U.S. Environmental Protection Agency","institution_ids":["https://openalex.org/I4210159480"]},{"raw_affiliation_string":"Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States","institution_ids":["https://openalex.org/I1309191912","https://openalex.org/I1302368450"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037229950","display_name":"Kristin Isaacs","orcid":"https://orcid.org/0000-0001-9547-1654"},"institutions":[{"id":"https://openalex.org/I1302368450","display_name":"Environmental Protection Agency","ror":"https://ror.org/03tns0030","country_code":"US","type":"government","lineage":["https://openalex.org/I1302368450"]},{"id":"https://openalex.org/I1309191912","display_name":"Research Triangle Park Foundation","ror":"https://ror.org/03eqttr49","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I1309191912"]},{"id":"https://openalex.org/I4210159480","display_name":"Environmental Protection Agency","ror":"https://ror.org/05qbqeh37","country_code":"IE","type":"funder","lineage":["https://openalex.org/I4210159480"]}],"countries":["IE","US"],"is_corresponding":false,"raw_author_name":"Kristin Isaacs","raw_affiliation_strings":["Center for Computational Toxicology and Exposure","Office of Research and Development, U.S. Environmental Protection Agency","Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States"],"raw_orcid":"https://orcid.org/0000-0001-9547-1654","affiliations":[{"raw_affiliation_string":"Center for Computational Toxicology and Exposure","institution_ids":[]},{"raw_affiliation_string":"Office of Research and Development, U.S. Environmental Protection Agency","institution_ids":["https://openalex.org/I4210159480"]},{"raw_affiliation_string":"Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States","institution_ids":["https://openalex.org/I1309191912","https://openalex.org/I1302368450"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5117908435","display_name":"Antony Williams","orcid":"https://orcid.org/0000-0002-2668-4821"},"institutions":[{"id":"https://openalex.org/I1302368450","display_name":"Environmental Protection Agency","ror":"https://ror.org/03tns0030","country_code":"US","type":"government","lineage":["https://openalex.org/I1302368450"]},{"id":"https://openalex.org/I1309191912","display_name":"Research Triangle Park Foundation","ror":"https://ror.org/03eqttr49","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I1309191912"]},{"id":"https://openalex.org/I4210159480","display_name":"Environmental Protection Agency","ror":"https://ror.org/05qbqeh37","country_code":"IE","type":"funder","lineage":["https://openalex.org/I4210159480"]}],"countries":["IE","US"],"is_corresponding":true,"raw_author_name":"Antony J. Williams","raw_affiliation_strings":["Center for Computational Toxicology and Exposure","Office of Research and Development, U.S. Environmental Protection Agency","Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States"],"raw_orcid":"https://orcid.org/0000-0002-2668-4821","affiliations":[{"raw_affiliation_string":"Center for Computational Toxicology and Exposure","institution_ids":[]},{"raw_affiliation_string":"Office of Research and Development, U.S. Environmental Protection Agency","institution_ids":["https://openalex.org/I4210159480"]},{"raw_affiliation_string":"Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27711, United States","institution_ids":["https://openalex.org/I1309191912","https://openalex.org/I1302368450"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5117908435"],"corresponding_institution_ids":["https://openalex.org/I1302368450","https://openalex.org/I1309191912","https://openalex.org/I4210159480"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.21187618,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"17","first_page":"8911","last_page":"8916"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.993399977684021,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.993399977684021,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9894000291824341,"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"}},{"id":"https://openalex.org/T10799","display_name":"Data Visualization and Analytics","score":0.9283999800682068,"subfield":{"id":"https://openalex.org/subfields/1707","display_name":"Computer Vision and Pattern Recognition"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6104602813720703},{"id":"https://openalex.org/keywords/taxonomy","display_name":"Taxonomy (biology)","score":0.5659573674201965},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.5333011150360107},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.45094114542007446},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3912171721458435},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1081150472164154},{"id":"https://openalex.org/keywords/ecology","display_name":"Ecology","score":0.07959434390068054}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6104602813720703},{"id":"https://openalex.org/C58642233","wikidata":"https://www.wikidata.org/wiki/Q8269924","display_name":"Taxonomy (biology)","level":2,"score":0.5659573674201965},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.5333011150360107},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.45094114542007446},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3912171721458435},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1081150472164154},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.07959434390068054}],"mesh":[{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c01537","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01537","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:40831035","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40831035","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":[{"score":0.41999998688697815,"display_name":"Zero hunger","id":"https://metadata.un.org/sdg/2"}],"awards":[{"id":"https://openalex.org/G2741948919","display_name":null,"funder_award_id":"68HERH20D0003","funder_id":"https://openalex.org/F4320306107","funder_display_name":"U.S. Environmental Protection Agency"},{"id":"https://openalex.org/G8570346810","display_name":null,"funder_award_id":"SC0014664","funder_id":"https://openalex.org/F4320332382","funder_display_name":"Oak Ridge Institute for Science and Education"}],"funders":[{"id":"https://openalex.org/F4320306107","display_name":"U.S. Environmental Protection Agency","ror":"https://ror.org/03tns0030"},{"id":"https://openalex.org/F4320332382","display_name":"Oak Ridge Institute for Science and Education","ror":"https://ror.org/0526p1y61"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":11,"referenced_works":["https://openalex.org/W2135415614","https://openalex.org/W2342249984","https://openalex.org/W2560893155","https://openalex.org/W2769853272","https://openalex.org/W2811996766","https://openalex.org/W2955167367","https://openalex.org/W3123703243","https://openalex.org/W4304084265","https://openalex.org/W4307468148","https://openalex.org/W4388615774","https://openalex.org/W4411079363"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W4391913857","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052"],"abstract_inverted_index":{"Herein,":[0],"we":[1],"report":[2],"on":[3],"the":[4,73],"development":[5],"of":[6,30,53,80,114],"a":[7,37],"new":[8],"Chemical":[9],"Function":[10],"Taxonomy":[11],"(ChemFuncT),":[12],"categorizing":[13],"functional":[14,91,116],"uses":[15],"for":[16,51],"over":[17],"21,000":[18],"chemicals":[19],"that":[20],"were":[21,34],"programmatically":[22],"aggregated":[23],"from":[24],"four":[25],"publicly":[26],"available":[27],"sources.":[28],"Thousands":[29],"sourced":[31],"chemical":[32,85,90,99,115],"categories":[33],"harmonized":[35],"into":[36,72],"hierarchical":[38],"taxonomy":[39,45],"comprising":[40],"approximately":[41],"300":[42],"classifications.":[43],"The":[44],"was":[46],"developed":[47],"specifically":[48],"to":[49,89],"allow":[50],"annotation":[52],"documents":[54],"hosted":[55],"in":[56],"EPA's":[57],"Analytical":[58],"Methods":[59],"and":[60,65,84,102,111],"Open":[61],"Spectra":[62],"(AMOS)":[63],"database":[64],"web":[66,75],"application.":[67],"An":[68],"interactive":[69],"visualization":[70],"integrated":[71],"AMOS":[74],"interface":[76],"facilitates":[77],"user":[78],"identification":[79,113],"both":[81],"analytical":[82,94],"methods":[83],"fact":[86],"sheets":[87],"corresponding":[88],"uses.":[92],"Beyond":[93],"method":[95],"discovery,":[96],"ChemFuncT":[97],"supports":[98],"exposure":[100],"modeling":[101],"product":[103],"safety":[104],"assessment":[105],"by":[106],"providing":[107],"structured":[108],"classification":[109],"data":[110],"streamlined":[112],"roles.":[117]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
