{"id":"https://openalex.org/W2005127231","doi":"https://doi.org/10.1109/coase.2010.5583994","title":"A mathematical programming for predicting molecular formulas in accurate mass spectrometry","display_name":"A mathematical programming for predicting molecular formulas in accurate mass spectrometry","publication_year":2010,"publication_date":"2010-08-01","ids":{"openalex":"https://openalex.org/W2005127231","doi":"https://doi.org/10.1109/coase.2010.5583994","mag":"2005127231"},"language":"en","primary_location":{"id":"doi:10.1109/coase.2010.5583994","is_oa":false,"landing_page_url":"https://doi.org/10.1109/coase.2010.5583994","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2010 IEEE International Conference on Automation Science and Engineering","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"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/A5109116127","display_name":"Shefali Kumar","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Shefali Kumar","raw_affiliation_strings":["Center for Life Science Automation, Rostock, Germany","Center for Life Science Automation, F.-Barnewitz-Str. 8, D-18119 Rostock, Germany"],"affiliations":[{"raw_affiliation_string":"Center for Life Science Automation, Rostock, Germany","institution_ids":[]},{"raw_affiliation_string":"Center for Life Science Automation, F.-Barnewitz-Str. 8, D-18119 Rostock, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046933902","display_name":"Mohit Kumar","orcid":"https://orcid.org/0000-0002-3355-8815"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mohit Kumar","raw_affiliation_strings":["Center for Life Science Automation, Rostock, Germany","Center for Life Science Automation, F.-Barnewitz-Str. 8, D-18119 Rostock, Germany"],"affiliations":[{"raw_affiliation_string":"Center for Life Science Automation, Rostock, Germany","institution_ids":[]},{"raw_affiliation_string":"Center for Life Science Automation, F.-Barnewitz-Str. 8, D-18119 Rostock, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090279468","display_name":"Regina Stoll","orcid":"https://orcid.org/0000-0003-2800-5252"},"institutions":[{"id":"https://openalex.org/I4665924","display_name":"University of Rostock","ror":"https://ror.org/03zdwsf69","country_code":"DE","type":"education","lineage":["https://openalex.org/I4665924"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Regina Stoll","raw_affiliation_strings":["Faculty of Medicine, University of Rostock, Rostock, Germany","Institute of Preventive Medicine, Faculty of Medicine, University of Rostock, St.-Georg-Str. 108, D-18055, Germany"],"affiliations":[{"raw_affiliation_string":"Faculty of Medicine, University of Rostock, Rostock, Germany","institution_ids":["https://openalex.org/I4665924"]},{"raw_affiliation_string":"Institute of Preventive Medicine, Faculty of Medicine, University of Rostock, St.-Georg-Str. 108, D-18055, Germany","institution_ids":["https://openalex.org/I4665924"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044522153","display_name":"Kerstin Thurow","orcid":"https://orcid.org/0000-0002-3281-1065"},"institutions":[{"id":"https://openalex.org/I4665924","display_name":"University of Rostock","ror":"https://ror.org/03zdwsf69","country_code":"DE","type":"education","lineage":["https://openalex.org/I4665924"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Kerstin Thurow","raw_affiliation_strings":["Center for Life Science Automation, Rostock, Germany","University of Rostock, Rostock, Germany"],"affiliations":[{"raw_affiliation_string":"Center for Life Science Automation, Rostock, Germany","institution_ids":[]},{"raw_affiliation_string":"University of Rostock, Rostock, Germany","institution_ids":["https://openalex.org/I4665924"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5109116127"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.07736898,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9997000098228455,"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"}},"topics":[{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9997000098228455,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9994999766349792,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9993000030517578,"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/volume","display_name":"Volume (thermodynamics)","score":0.5552282333374023},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5143002867698669},{"id":"https://openalex.org/keywords/approximation-error","display_name":"Approximation error","score":0.5132389068603516},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.4816097915172577},{"id":"https://openalex.org/keywords/mass-spectrum","display_name":"Mass spectrum","score":0.472474068403244},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.45254042744636536},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4356398582458496},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.42631274461746216},{"id":"https://openalex.org/keywords/mathematical-model","display_name":"Mathematical model","score":0.4219702482223511},{"id":"https://openalex.org/keywords/mass-spectrometry","display_name":"Mass spectrometry","score":0.4093487858772278},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.37775832414627075},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3728583753108978},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1731092929840088},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.17115533351898193},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1647917926311493},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.12665924429893494},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.0925062894821167}],"concepts":[{"id":"https://openalex.org/C20556612","wikidata":"https://www.wikidata.org/wiki/Q4469374","display_name":"Volume (thermodynamics)","level":2,"score":0.5552282333374023},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5143002867698669},{"id":"https://openalex.org/C122383733","wikidata":"https://www.wikidata.org/wiki/Q865920","display_name":"Approximation error","level":2,"score":0.5132389068603516},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4816097915172577},{"id":"https://openalex.org/C40325409","wikidata":"https://www.wikidata.org/wiki/Q2360668","display_name":"Mass spectrum","level":3,"score":0.472474068403244},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.45254042744636536},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4356398582458496},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.42631274461746216},{"id":"https://openalex.org/C76969082","wikidata":"https://www.wikidata.org/wiki/Q486902","display_name":"Mathematical model","level":2,"score":0.4219702482223511},{"id":"https://openalex.org/C162356407","wikidata":"https://www.wikidata.org/wiki/Q180809","display_name":"Mass spectrometry","level":2,"score":0.4093487858772278},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.37775832414627075},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3728583753108978},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1731092929840088},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.17115533351898193},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1647917926311493},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.12665924429893494},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0925062894821167},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/coase.2010.5583994","is_oa":false,"landing_page_url":"https://doi.org/10.1109/coase.2010.5583994","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2010 IEEE International Conference on Automation Science and Engineering","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1480161928","https://openalex.org/W1633020330","https://openalex.org/W1979597489","https://openalex.org/W2002098060","https://openalex.org/W2009765585","https://openalex.org/W2018864378","https://openalex.org/W2026302719","https://openalex.org/W2050154334","https://openalex.org/W2060926947","https://openalex.org/W2076217036","https://openalex.org/W2085010866","https://openalex.org/W2092905491","https://openalex.org/W2095860306","https://openalex.org/W2139364174","https://openalex.org/W6636771850"],"related_works":["https://openalex.org/W2029490476","https://openalex.org/W2019947875","https://openalex.org/W182336420","https://openalex.org/W2391251536","https://openalex.org/W2465918047","https://openalex.org/W2362198218","https://openalex.org/W1977853483","https://openalex.org/W2036032105","https://openalex.org/W4238908301","https://openalex.org/W2166757835"],"abstract_inverted_index":{"The":[0,56,63,94,111,153],"prediction":[1],"of":[2,16,41,52,59,65,83,105,130,139,156,170,223],"correct":[3,200],"molecular":[4,68,205],"formulas":[5,20,43,201,206],"in":[6,23,48,113,179,194,207],"mass":[7,25,78,117,141],"spectra":[8],"is":[9,86,98,158],"a":[10,13,30,45,67,89,101,106,128,186],"challenge":[11],"since":[12],"large":[14],"number":[15,129,169],"chemically":[17],"possible":[18],"candidate":[19,42,181],"are":[21,150,212],"obtained":[22,154],"higher":[24],"regions.":[26],"This":[27],"study":[28],"presents":[29],"neural":[31,103],"network":[32,104],"based":[33],"mathematical":[34,90,96,131],"programming":[35,91,97,132],"approach":[36,57],"to":[37,44,70,88,135,160,190,214],"reduce":[38],"the":[39,49,71,84,114,125,136,140,147,162,168,180,195,199,204,208,221],"search":[40],"smaller":[46],"volume":[47,187,210],"chemical":[50,196],"space":[51,197],"given":[53],"constituent":[54,171],"elements.":[55],"consists":[58],"following":[60],"steps:":[61],"1)":[62],"problem":[64],"assigning":[66],"formula":[69],"observed":[72,77,116],"peak":[73],"data":[74],"(i.e.":[75],"experimentally":[76,115],"and":[79,118,142,164],"relative":[80,119,143],"abundance":[81],"value":[82],"isotopes)":[85],"converted":[87],"problem.":[92],"2)":[93],"formulated":[95],"solved":[99],"using":[100],"recurrent":[102],"low":[107],"computational":[108],"complexity.":[109],"3)":[110],"errors":[112],"isotopic":[120],"abundances":[121,144],"will":[122],"be":[123,215,218],"affecting":[124],"solution.":[126],"Thus,":[127],"solutions,":[133],"corresponding":[134],"different":[137],"values":[138],"lying":[145],"within":[146],"error":[148],"limits,":[149],"obtained.":[151],"4)":[152],"set":[155],"solutions":[157],"evaluated":[159],"assess":[161],"upper":[163],"lower":[165],"limits":[166,184],"on":[167],"elements":[172],"(C,":[173],"H,":[174],"N,":[175],"O,":[176],"etc)":[177],"present":[178],"formulas.":[182],"These":[183],"define":[185],"(being":[188],"referred":[189],"as":[191],"solution":[192,209],"volume)":[193],"where":[198],"lie.":[202],"Finally,":[203],"which":[211],"likely":[213],"wrong":[216],"can":[217],"excluded":[219],"with":[220],"use":[222],"existing":[224],"filtering":[225],"algorithm":[226],"e.g.":[227],"of.":[228]},"counts_by_year":[{"year":2019,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
