{"id":"https://openalex.org/W2002328114","doi":"https://doi.org/10.1186/1758-2946-3-s1-o6","title":"Computational metabolomics \u2013 a field at the boundaries of cheminformatics and bioinformatics","display_name":"Computational metabolomics \u2013 a field at the boundaries of cheminformatics and bioinformatics","publication_year":2011,"publication_date":"2011-04-19","ids":{"openalex":"https://openalex.org/W2002328114","doi":"https://doi.org/10.1186/1758-2946-3-s1-o6","mag":"2002328114"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-3-s1-o6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-o6","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-O6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-O6","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040194803","display_name":"Christoph Steinbeck","orcid":"https://orcid.org/0000-0001-6966-0814"},"institutions":[{"id":"https://openalex.org/I1303153112","display_name":"European Bioinformatics Institute","ror":"https://ror.org/02catss52","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1303153112","https://openalex.org/I4210138560"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Christoph Steinbeck","raw_affiliation_strings":["Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, CB10 1SD, UK","Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, CB10 1SD, UK","institution_ids":["https://openalex.org/I1303153112"]},{"raw_affiliation_string":"Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, UK","institution_ids":["https://openalex.org/I1303153112"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012450310","display_name":"Stefan K\u00fchn","orcid":"https://orcid.org/0000-0002-5990-4157"},"institutions":[{"id":"https://openalex.org/I1303153112","display_name":"European Bioinformatics Institute","ror":"https://ror.org/02catss52","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1303153112","https://openalex.org/I4210138560"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stefan Kuhn","raw_affiliation_strings":["Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, CB10 1SD, UK","Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, CB10 1SD, UK","institution_ids":["https://openalex.org/I1303153112"]},{"raw_affiliation_string":"Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, UK","institution_ids":["https://openalex.org/I1303153112"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032352668","display_name":"Kalai Vanii Jayaseelan","orcid":"https://orcid.org/0000-0003-1572-0687"},"institutions":[{"id":"https://openalex.org/I1303153112","display_name":"European Bioinformatics Institute","ror":"https://ror.org/02catss52","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1303153112","https://openalex.org/I4210138560"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Kalai Vanii Jayaseelan","raw_affiliation_strings":["Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, CB10 1SD, UK","Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, CB10 1SD, UK","institution_ids":["https://openalex.org/I1303153112"]},{"raw_affiliation_string":"Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, UK","institution_ids":["https://openalex.org/I1303153112"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101428806","display_name":"Pablo Moreno","orcid":"https://orcid.org/0000-0002-9856-1679"},"institutions":[{"id":"https://openalex.org/I1303153112","display_name":"European Bioinformatics Institute","ror":"https://ror.org/02catss52","country_code":"GB","type":"facility","lineage":["https://openalex.org/I1303153112","https://openalex.org/I4210138560"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Pablo Moreno","raw_affiliation_strings":["Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, CB10 1SD, UK","Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, CB10 1SD, UK","institution_ids":["https://openalex.org/I1303153112"]},{"raw_affiliation_string":"Cheminformatics and Metabolism Group, European Bioinformatics Institute (EBI), Cambridge, UK","institution_ids":["https://openalex.org/I1303153112"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5040194803"],"corresponding_institution_ids":["https://openalex.org/I1303153112"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.2661,"has_fulltext":true,"cited_by_count":3,"citation_normalized_percentile":{"value":0.57667507,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"3","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":1.0,"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":1.0,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9835000038146973,"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/T10519","display_name":"Advanced Proteomics Techniques and Applications","score":0.9595999717712402,"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/cheminformatics","display_name":"Cheminformatics","score":0.9084368944168091},{"id":"https://openalex.org/keywords/metabolomics","display_name":"Metabolomics","score":0.8525794744491577},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.7186914086341858},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5599688291549683},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.4733723998069763},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.4343893527984619},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3609660863876343},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.35837388038635254},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.3403087258338928},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19840779900550842},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.13110193610191345}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.9084368944168091},{"id":"https://openalex.org/C21565614","wikidata":"https://www.wikidata.org/wiki/Q12149006","display_name":"Metabolomics","level":2,"score":0.8525794744491577},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.7186914086341858},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5599688291549683},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.4733723998069763},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4343893527984619},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3609660863876343},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.35837388038635254},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3403087258338928},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19840779900550842},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.13110193610191345},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1186/1758-2946-3-s1-o6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-o6","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-O6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:2091939","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3083559","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-3-s1-o6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-o6","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-O6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2002328114.pdf","grobid_xml":"https://content.openalex.org/works/W2002328114.grobid-xml"},"referenced_works_count":3,"referenced_works":["https://openalex.org/W2025138246","https://openalex.org/W2063783366","https://openalex.org/W2094914511"],"related_works":["https://openalex.org/W1573015311","https://openalex.org/W1570419641","https://openalex.org/W4386509167","https://openalex.org/W2889938001","https://openalex.org/W4293771607","https://openalex.org/W3165034028","https://openalex.org/W2296499206","https://openalex.org/W3210319767","https://openalex.org/W132037564","https://openalex.org/W2917626761"],"abstract_inverted_index":{"Metabolomics":[0,111],"studies":[1],"the":[2,25,59,69,86,108,113,131,192,199,206,209,216],"occurrence":[3],"and":[4,20,42,45,79,90,100,112,143,168],"change":[5],"of":[6,8,27,40,74,110,128,133,141,165,183,194,208],"concentrations":[7],"small":[9],"molecular":[10],"weight":[11],"chemical":[12,125],"compounds":[13,56],"(metabolites)":[14],"in":[15,24,171,191,212],"organisms,":[16],"organs,":[17],"tissues,":[18],"cells":[19],"ultimately":[21],"cell":[22],"compartments":[23],"context":[26,193],"environmental":[28],"changes,":[29],"disease":[30],"or":[31],"other":[32],"boundary":[33,87],"conditions.":[34],"It":[35],"does":[36],"this":[37],"by":[38,46,205],"means":[39],"spectroscopic":[41],"chromatographic":[43],"techniques":[44,160],"observing":[47],"at":[48,85,215],"once":[49],"not":[50,67],"only":[51,68],"a":[52,83,180,189],"few":[53],"but":[54,81],"all":[55],"visible":[57],"to":[58,77,93,119,161],"particular":[60],"technique":[61],"used.":[62],"As":[63],"such,":[64],"it":[65],"is":[66,186],"third":[70],"large":[71],"Omics":[72],"area":[73,182],"research":[75,151],"next":[76],"Genomics":[78],"Proteomics,":[80],"also":[82],"field":[84,109],"between":[88],"chemistry":[89,99],"biology,":[91],"helping":[92],"answer":[94],"biological":[95,166],"questions":[96],"using":[97],"analytical":[98],"cheminformatics":[101,184],"techniques.\r\n\r\nThis":[102],"talk":[103],"gives":[104],"an":[105],"overview":[106],"about":[107],"challenges":[114,201],"we":[115,153],"face":[116],"with":[117],"respect":[118],"computing,":[120],"informatics":[121],"as":[122,124],"well":[123],"information":[126],"aspects":[127],"metabolomics,":[129],"including":[130],"analysis":[132],"metabolomics":[134,136],"experiments,":[135],"databases,":[137],"computer-assisted":[138,172],"structure":[139,173],"elucidation":[140,174],"metabolites":[142,167,177],"more.":[144],"We":[145,196],"give":[146],"examples":[147],"from":[148],"our":[149,213],"own":[150],"where":[152],"have":[154],"for":[155,176],"instance":[156],"used":[157],"machine":[158],"learning":[159],"predict":[162],"NMR":[163],"spectra":[164],"applied":[169],"those":[170],"systems":[175],"[1-3]":[178],"\u2013":[179],"classical":[181],"which":[185],"now":[187],"seeing":[188],"renaissance":[190],"metabolomics.":[195],"further":[197],"outline":[198],"data-collection":[200],"currently":[202],"being":[203],"address":[204],"development":[207],"MetaboLights":[210],"database":[211],"group":[214],"European":[217],"Bioinformatics":[218],"Institute.":[219]},"counts_by_year":[{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
