{"id":"https://openalex.org/W2182792914","doi":"https://doi.org/10.2390/biecoll-jib-2011-157","title":"Database supported candidate search for Metabolite identification","display_name":"Database supported candidate search for Metabolite identification","publication_year":2011,"publication_date":"2011-01-01","ids":{"openalex":"https://openalex.org/W2182792914","doi":"https://doi.org/10.2390/biecoll-jib-2011-157","mag":"2182792914","pmid":"https://pubmed.ncbi.nlm.nih.gov/21734330"},"language":"en","primary_location":{"id":"pmid:21734330","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21734330","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 integrative bioinformatics","raw_type":null},"type":"article","indexed_in":["datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.2390/biecoll-jib-2011-157","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5002619381","display_name":"Christian Hildebrandt","orcid":"https://orcid.org/0000-0003-4727-4079"},"institutions":[{"id":"https://openalex.org/I4210089758","display_name":"Anhalt University of Applied Sciences","ror":"https://ror.org/0076zct58","country_code":"DE","type":"education","lineage":["https://openalex.org/I4210089758"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Hildebrandt, Christian","raw_affiliation_strings":["Anhalt University of Applied Sciences, Department of Computer Science, Lohmannstr. 23, 06366 K\u00f6then, Anhalt, Germany"],"affiliations":[{"raw_affiliation_string":"Anhalt University of Applied Sciences, Department of Computer Science, Lohmannstr. 23, 06366 K\u00f6then, Anhalt, Germany","institution_ids":["https://openalex.org/I4210089758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013883233","display_name":"Sebastian I. Wolf","orcid":"https://orcid.org/0000-0003-3921-6629"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Wolf, Sebastian","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5038786156","display_name":"Steffen Neumann","orcid":"https://orcid.org/0000-0002-7899-7192"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Neumann, Steffen","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5002619381"],"corresponding_institution_ids":["https://openalex.org/I4210089758"],"apc_list":null,"apc_paid":null,"fwci":1.4673,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.81831099,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"8","issue":"2","first_page":"157","last_page":"157"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9998999834060669,"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"}},"topics":[{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9998999834060669,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9966999888420105,"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":0.9782000184059143,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/pubchem","display_name":"PubChem","score":0.8296278715133667},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6997684240341187},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.6458985209465027},{"id":"https://openalex.org/keywords/fragmentation","display_name":"Fragmentation (computing)","score":0.5115953087806702},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.5101318955421448},{"id":"https://openalex.org/keywords/tandem-mass-spectrometry","display_name":"Tandem mass spectrometry","score":0.508583664894104},{"id":"https://openalex.org/keywords/database-search-engine","display_name":"Database search engine","score":0.4980430603027344},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.4637850522994995},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.45990583300590515},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.45479729771614075},{"id":"https://openalex.org/keywords/tandem","display_name":"Tandem","score":0.45123016834259033},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.44790032505989075},{"id":"https://openalex.org/keywords/search-engine","display_name":"Search engine","score":0.43797656893730164},{"id":"https://openalex.org/keywords/mass-spectrometry","display_name":"Mass spectrometry","score":0.41887542605400085},{"id":"https://openalex.org/keywords/matching","display_name":"Matching (statistics)","score":0.41454678773880005},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.2879496216773987},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.28649821877479553},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2492847740650177},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.23791003227233887},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17805972695350647},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.1176120936870575},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08172222971916199}],"concepts":[{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.8296278715133667},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6997684240341187},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.6458985209465027},{"id":"https://openalex.org/C191015642","wikidata":"https://www.wikidata.org/wiki/Q1132459","display_name":"Fragmentation (computing)","level":2,"score":0.5115953087806702},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.5101318955421448},{"id":"https://openalex.org/C31827203","wikidata":"https://www.wikidata.org/wiki/Q874296","display_name":"Tandem mass spectrometry","level":3,"score":0.508583664894104},{"id":"https://openalex.org/C48000682","wikidata":"https://www.wikidata.org/wiki/Q5227411","display_name":"Database search engine","level":3,"score":0.4980430603027344},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.4637850522994995},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.45990583300590515},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.45479729771614075},{"id":"https://openalex.org/C2777814067","wikidata":"https://www.wikidata.org/wiki/Q1752317","display_name":"Tandem","level":2,"score":0.45123016834259033},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.44790032505989075},{"id":"https://openalex.org/C97854310","wikidata":"https://www.wikidata.org/wiki/Q19541","display_name":"Search engine","level":2,"score":0.43797656893730164},{"id":"https://openalex.org/C162356407","wikidata":"https://www.wikidata.org/wiki/Q180809","display_name":"Mass spectrometry","level":2,"score":0.41887542605400085},{"id":"https://openalex.org/C165064840","wikidata":"https://www.wikidata.org/wiki/Q1321061","display_name":"Matching (statistics)","level":2,"score":0.41454678773880005},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2879496216773987},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.28649821877479553},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2492847740650177},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.23791003227233887},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17805972695350647},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.1176120936870575},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08172222971916199},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","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":false},{"descriptor_ui":"D053719","descriptor_name":"Tandem Mass Spectrometry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D053719","descriptor_name":"Tandem Mass Spectrometry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D053719","descriptor_name":"Tandem Mass Spectrometry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055432","descriptor_name":"Metabolomics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":3,"locations":[{"id":"pmid:21734330","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21734330","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 integrative bioinformatics","raw_type":null},{"id":"pmh:oai:biecoll.ub.uni-bielefeld.de:5173","is_oa":false,"landing_page_url":"http://biecoll.ub.uni-bielefeld.de/volltexte/2011/5173/","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://journal.imbio.de","raw_type":"Journal Article"},{"id":"doi:10.2390/biecoll-jib-2011-157","is_oa":true,"landing_page_url":"https://doi.org/10.2390/biecoll-jib-2011-157","pdf_url":null,"source":{"id":"https://openalex.org/S4306401670","display_name":"PUB \u2013 Publications at Bielefeld University (Bielefeld University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I20121455","host_organization_name":"Bielefeld University","host_organization_lineage":["https://openalex.org/I20121455"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.2390/biecoll-jib-2011-157","is_oa":true,"landing_page_url":"https://doi.org/10.2390/biecoll-jib-2011-157","pdf_url":null,"source":{"id":"https://openalex.org/S4306401670","display_name":"PUB \u2013 Publications at Bielefeld University (Bielefeld University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I20121455","host_organization_name":"Bielefeld University","host_organization_lineage":["https://openalex.org/I20121455"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":7,"referenced_works":["https://openalex.org/W125925666","https://openalex.org/W1963989877","https://openalex.org/W2059327215","https://openalex.org/W2075356606","https://openalex.org/W2086337711","https://openalex.org/W2087490875","https://openalex.org/W2120714068"],"related_works":["https://openalex.org/W2015503332","https://openalex.org/W2087490875","https://openalex.org/W2084375915","https://openalex.org/W2075356606","https://openalex.org/W2059327215","https://openalex.org/W1581820685","https://openalex.org/W2979579661","https://openalex.org/W2909518832","https://openalex.org/W3123473714","https://openalex.org/W118107220","https://openalex.org/W2977768562","https://openalex.org/W2948869918","https://openalex.org/W2956118338","https://openalex.org/W1601672496","https://openalex.org/W2762092008","https://openalex.org/W2320278441","https://openalex.org/W3177725658","https://openalex.org/W1983678448","https://openalex.org/W1542926802","https://openalex.org/W2038720563"],"abstract_inverted_index":{"Mass":[0],"spectrometry":[1],"is":[2],"an":[3,71],"important":[4],"analytical":[5],"technology":[6],"for":[7],"the":[8,33,45,98,101,113,120,127,130,133,153],"identification":[9],"of":[10,23,47,64,122,132,141,149,170],"metabolites":[11],"and":[12,69,112,117],"small":[13],"compounds":[14,25,84],"by":[15,119],"their":[16],"exact":[17],"mass.":[18],"But":[19],"dozens":[20],"or":[21,31],"hundreds":[22],"different":[24,139],"may":[26],"have":[27],"a":[28,77,104,146],"similar":[29],"mass":[30,41],"even":[32],"same":[34],"molecule":[35],"formula.":[36],"Further":[37],"elucidation":[38],"requires":[39],"tandem":[40],"spectrometry,":[42],"which":[43,80],"provides":[44],"masses":[46],"compound":[48],"fragments,":[49],"but":[50],"in":[51,103,168],"silico":[52],"fragmentation":[53],"programs":[54],"require":[55],"substantial":[56],"computational":[57],"resources":[58],"if":[59],"applied":[60],"to":[61,73,109,158,165],"large":[62],"numbers":[63],"candidate":[65,99],"structures.":[66,96,125],"We":[67],"present":[68],"evaluate":[70],"approach":[72,161],"obtain":[74],"candidates":[75,114,167],"from":[76,85,156],"relational":[78],"database":[79],"contains":[81],"28":[82],"million":[83],"PubChem.":[86],"A":[87],"training":[88,142,150],"phase":[89],"associates":[90],"tandem-MS":[91],"peaks":[92,102],"with":[93],"corresponding":[94],"fragment":[95,110,124],"For":[97],"search,":[100],"query":[105],"spectrum":[106],"are":[107,115],"translated":[108],"structures,":[111],"retrieved":[116],"sorted":[118],"number":[121],"matching":[123],"In":[126],"cross":[128],"validation":[129],"evaluation":[131],"relative":[134],"ranking":[135],"positions":[136],"(RRP)":[137],"using":[138],"sizes":[140],"sets":[143],"confirms":[144],"that":[145],"larger":[147],"coverage":[148],"data":[151],"improves":[152],"average":[154],"RRP":[155],"0.65":[157],"0.72.":[159],"Our":[160],"allows":[162],"downstream":[163],"algorithms":[164],"process":[166],"order":[169],"importance.":[171]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":7}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}