{"id":"https://openalex.org/W2289889666","doi":null,"title":"Mending the pieces: Computational mass spectrometry for small molecule fragmentation","display_name":"Mending the pieces: Computational mass spectrometry for small molecule fragmentation","publication_year":2015,"publication_date":"2015-01-01","ids":{"openalex":"https://openalex.org/W2289889666","mag":"2289889666"},"language":"en","primary_location":{"id":"mag:2289889666","doi":null,"is_oa":false,"landing_page_url":"http://bio.informatik.uni-jena.de/bib2html/downloads/2014/HufskyEtAl_ComputationalMassSpectrometry_preprint_2014.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"volume":null,"type":"article","is_traditional":true,"indexed_in":[],"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/A5018175495","display_name":"Franziska Hufsky","orcid":"https://orcid.org/0000-0002-9489-3182","observed_orcids":["https://orcid.org/0000-0002-9489-3182"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Franziska Hufsky","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-9489-3182","affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5030669910","display_name":"Kerstin Scheubert","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kerstin Scheubert","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.08320239,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.98580002784729,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.98580002784729,"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":0.00559999980032444,"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":0.0034000000450760126,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/small-molecule-identification","display_name":"small molecule identification","score":0.8059999942779541},{"id":"https://openalex.org/keywords/spectral-library-search","display_name":"spectral library search","score":0.6110000014305115},{"id":"https://openalex.org/keywords/fragmentation-trees","display_name":"fragmentation trees","score":0.9729999899864197},{"id":"https://openalex.org/keywords/molecular-structure-databases","display_name":"molecular structure databases","score":0.7570000290870667}],"concepts":[{"id":"https://openalex.org/C191015642","wikidata":"https://www.wikidata.org/wiki/Q1132459","display_name":"Fragmentation (computing)","level":2,"score":0.8171389698982239},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5879617929458618},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.36744892597198486},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.32120755314826965},{"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":"mag:2289889666","doi":null,"is_oa":false,"landing_page_url":"http://bio.informatik.uni-jena.de/bib2html/downloads/2014/HufskyEtAl_ComputationalMassSpectrometry_preprint_2014.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W1598925596","https://openalex.org/W1978312864","https://openalex.org/W1982793517","https://openalex.org/W1987007197","https://openalex.org/W1988265548","https://openalex.org/W1992794152","https://openalex.org/W1996741101","https://openalex.org/W1997062226","https://openalex.org/W2001265990","https://openalex.org/W2009194832","https://openalex.org/W2013178512","https://openalex.org/W2015503332","https://openalex.org/W2025520425","https://openalex.org/W2026834364","https://openalex.org/W2028421938","https://openalex.org/W2028705141","https://openalex.org/W2031134834","https://openalex.org/W2031136928","https://openalex.org/W2040037935","https://openalex.org/W2052222808","https://openalex.org/W2062558254","https://openalex.org/W2072475028","https://openalex.org/W2073069615","https://openalex.org/W2074465968","https://openalex.org/W2075356606","https://openalex.org/W2075397364","https://openalex.org/W2082773457","https://openalex.org/W2086337711","https://openalex.org/W2087490875","https://openalex.org/W2092818812","https://openalex.org/W2096525541","https://openalex.org/W2100806274","https://openalex.org/W2101128262","https://openalex.org/W2101257438","https://openalex.org/W2107183338","https://openalex.org/W2113324463","https://openalex.org/W2127360645","https://openalex.org/W2139860477","https://openalex.org/W2140929996","https://openalex.org/W2144638109","https://openalex.org/W2145651065","https://openalex.org/W2150022570","https://openalex.org/W2150827955","https://openalex.org/W2150842057","https://openalex.org/W2167578100","https://openalex.org/W2171871296","https://openalex.org/W2173552987","https://openalex.org/W2316241459","https://openalex.org/W2952119353","https://openalex.org/W2952140440"],"related_works":["https://openalex.org/W1999426587","https://openalex.org/W2235147056","https://openalex.org/W2185025503","https://openalex.org/W2092818812","https://openalex.org/W2981688240","https://openalex.org/W7099292359","https://openalex.org/W4409222576","https://openalex.org/W2344820632","https://openalex.org/W4401825796","https://openalex.org/W2015503332"],"abstract_inverted_index":{"The":[0],"identification":[1],"of":[2,17,22,37,49,71,79,103,116,126,139],"small":[3,24],"molecules":[4,25],"from":[5,27,75],"mass":[6],"spectrometry":[7],"(MS)":[8],"data":[9],"remains":[10],"a":[11,29,72,88,121],"major":[12],"challenge":[13],"in":[14,60,68,145],"the":[15,34,50,57,66,76,80,101,114,137,146],"interpretation":[16],"MS":[18],"data.":[19,128],"Computational":[20],"aspects":[21,48],"identifying":[23],"range":[26],"searching":[28,144],"reference":[30],"spectral":[31,61,140],"library":[32],"to":[33,93],"structural":[35,104],"elucidation":[36],"an":[38,95],"unknown.":[39],"In":[40],"this":[41],"review,":[42],"we":[43,54,64,83,99,111],"concentrate":[44],"on":[45],"five":[46],"important":[47],"computational":[51,133],"analysis:":[52],"First,":[53],"briefly":[55],"review":[56,100],"above-mentioned":[58],"search":[59],"libraries.":[62],"Second,":[63],"investigate":[65],"rule-based":[67],"silico":[69],"prediction":[70,102],"fragmentation":[73,86,117,127],"spectrum":[74],"molecular":[77,89,149],"structure":[78,90,150],"compound.":[81],"Third,":[82],"cover":[84],"combinatorial":[85],"where":[87],"is":[91],"used":[92],"\u201cexplain\u201d":[94],"observed":[96],"spectrum.":[97],"Fourth,":[98],"features":[105],"using":[106],"Machine":[107],"Learning":[108],"techniques.":[109],"Finally,":[110],"look":[112],"into":[113],"concept":[115],"trees,":[118],"which":[119],"allows":[120],"true":[122],"de":[123],"novo":[124],"analysis":[125],"We":[129],"find":[130],"that":[131],"novel":[132],"methods":[134],"may":[135],"overcome":[136],"boundaries":[138],"libraries,":[141],"either":[142],"by":[143,153],"more":[147],"comprehensive":[148],"databases,":[151],"or":[152],"not":[154],"requiring":[155],"any":[156],"databases":[157],"at":[158],"all.":[159]},"counts_by_year":[],"updated_date":"2025-11-06T04:12:42.849631","created_date":"2016-06-24T00:00:00"}
