{"id":"https://openalex.org/W7202073166","doi":"https://doi.org/10.26434/chemrxiv.15007030/v2","title":"Convergent Fragmentation: A Small, Shared Ion Vocabulary Underlies the Limits of Structure\u2013Spectrum Fidelity","display_name":"Convergent Fragmentation: A Small, Shared Ion Vocabulary Underlies the Limits of Structure\u2013Spectrum Fidelity","publication_year":2026,"publication_date":"2026-08-10","ids":{"openalex":"https://openalex.org/W7202073166","doi":"https://doi.org/10.26434/chemrxiv.15007030/v2"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15007030/v2","doi":"https://doi.org/10.26434/chemrxiv.15007030/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15007030/v2","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.26434/chemrxiv.15007030/v2","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5058294756","display_name":"Winnie Uritboonthai","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Winnie Uritboonthai","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5123670283","display_name":"Linh Hoang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Linh Hoang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5067311581","display_name":"Gary E. Siuzdak","orcid":"https://orcid.org/0000-0002-4749-0014","observed_orcids":["https://orcid.org/0000-0002-4749-0014"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gary Siuzdak","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-4749-0014","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"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":0.986299991607666,"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":0.986299991607666,"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":0.009200000204145908,"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":0.0008999999845400453,"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/tandem-mass-spectrometry","display_name":"tandem mass spectrometry","score":0.8679999709129333},{"id":"https://openalex.org/keywords/hydrogen-redistribution","display_name":"hydrogen redistribution","score":0.7929999828338623},{"id":"https://openalex.org/keywords/fragment-ion-intensities","display_name":"fragment ion intensities","score":0.6169999837875366},{"id":"https://openalex.org/keywords/ionization-mode","display_name":"ionization mode","score":0.5649999976158142},{"id":"https://openalex.org/keywords/collision-energy","display_name":"collision energy","score":0.7279999852180481}],"concepts":[{"id":"https://openalex.org/C191015642","wikidata":"https://www.wikidata.org/wiki/Q1132459","display_name":"Fragmentation (computing)","level":2,"score":0.8141000270843506},{"id":"https://openalex.org/C2777601683","wikidata":"https://www.wikidata.org/wiki/Q6499736","display_name":"Vocabulary","level":2,"score":0.5594000220298767},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4377000033855438},{"id":"https://openalex.org/C2776459999","wikidata":"https://www.wikidata.org/wiki/Q2119376","display_name":"Fidelity","level":2,"score":0.39250001311302185},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.39089998602867126},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.3801000118255615},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.3325999975204468},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33149999380111694},{"id":"https://openalex.org/C74080474","wikidata":"https://www.wikidata.org/wiki/Q7305975","display_name":"Redistribution (election)","level":3,"score":0.31769999861717224},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3172999918460846},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3165999948978424},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.30169999599456787},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.29409998655319214},{"id":"https://openalex.org/C198291218","wikidata":"https://www.wikidata.org/wiki/Q190382","display_name":"Ionization","level":3,"score":0.28780001401901245}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15007030/v2","doi":"https://doi.org/10.26434/chemrxiv.15007030/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15007030/v2","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15007030/v2","doi":"https://doi.org/10.26434/chemrxiv.15007030/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15007030/v2","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7204922727","https://openalex.org/W3130866898","https://openalex.org/W3193278434","https://openalex.org/W3156075822","https://openalex.org/W2756902045","https://openalex.org/W2264332774","https://openalex.org/W3209680996","https://openalex.org/W4229039062","https://openalex.org/W7095671947","https://openalex.org/W7220831532"],"abstract_inverted_index":{"Tandem":[0],"mass":[1],"spectral":[2,45,91,139],"similarity":[3,46,92,140],"is":[4],"widely":[5],"used":[6],"to":[7,77,110,205],"infer":[8],"whether":[9],"molecules":[10,56,64,227],"are":[11],"structurally":[12,34,62],"related,":[13],"yet":[14],"the":[15,28,39,124,144,152,212],"fragmentation":[16,72,209,220,238],"processes":[17,73],"underlying":[18],"this":[19,31],"assumption":[20],"remain":[21],"incompletely":[22],"understood.":[23],"Structure\u2013Spectrum":[24],"Fidelity":[25],"(SSF)":[26],"measures":[27],"strength":[29],"of":[30,105,113,148,155,214,225,245],"correspondence.":[32],"Across":[33,171],"stratified":[35],"compound":[36,94,149],"pairs":[37,150],"from":[38],"METLIN":[40,174],"reference":[41],"library,":[42],"structural":[43],"and":[44,186],"were":[47,87],"only":[48,246],"moderately":[49],"related":[50,55,215],"(R2":[51],"=":[52],"0.28):":[53],"closely":[54],"could":[57,65,75],"produce":[58,66],"dissimilar":[59],"spectra,":[60],"while":[61],"different":[63],"similar":[67],"spectra.":[68],"We":[69],"investigated":[70],"two":[71],"that":[74],"contribute":[76],"these":[78,156,200],"opposing":[79],"outcomes.":[80],"First,":[81],"differences":[82],"in":[83],"net":[84],"hydrogen":[85,99],"redistribution":[86,100],"associated":[88],"with":[89,168,195],"reduced":[90],"between":[93],"pairs.":[95],"At":[96],"corpus":[97],"scale,":[98],"accounted":[101],"for":[102],"approximately":[103,111],"25\u201330%":[104],"model-explained":[106],"fragment-ion":[107,115],"intensity,":[108],"equivalent":[109],"6.7%":[112],"total":[114],"intensity.":[116],"Second,":[117],"chemically":[118],"diverse":[119],"precursors":[120],"frequently":[121],"converged":[122,240],"onto":[123],"same":[125],"recurrent":[126,132,179],"product":[127],"ions.":[128,157],"Sharing":[129],"an":[130,160],"individual":[131],"aromatic/allylic":[133],"cation":[134],"was":[135,141,159],"uninformative,":[136],"but":[137],"elevated":[138],"concentrated":[142],"among":[143],"relatively":[145],"small":[146],"subset":[147,224],"sharing":[151],"greatest":[153],"numbers":[154],"This":[158],"upper-tail":[161],"effect":[162],"rather":[163],"than":[164],"a":[165,223,242],"general":[166],"increase":[167],"recurrent-ion":[169],"sharing.":[170],"958,450":[172],"deduplicated":[173],"compounds,":[175],"we":[176],"identified":[177],"56":[178,247],"product-ion":[180,248],"formulas":[181],"spanning":[182],"five":[183],"chemical":[184],"families":[185],"both":[187],"ionization":[188],"modes;":[189],"every":[190],"family":[191],"became":[192],"more":[193],"prevalent":[194],"increasing":[196],"collision":[197],"energy.":[198],"Together,":[199],"findings":[201],"identify":[202],"complementary":[203],"routes":[204],"limited":[206],"SSF:":[207],"compound-specific":[208],"can":[210,221],"separate":[211],"spectra":[213],"molecules,":[216,237],"whereas":[217],"extensive":[218],"convergent":[219],"make":[222],"unrelated":[226],"appear":[228],"spectrally":[229],"similar.":[230],"More":[231],"broadly,":[232],"across":[233],"nearly":[234],"one":[235],"million":[236],"repeatedly":[239],"on":[241],"shared":[243],"vocabulary":[244],"formulas.":[249]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-08-10T00:00:00"}
