large scale scanning of metabolites in ims-chromatograms ......large scale scanning of metabolites...

Large Scale Scanning of Metabolites in IMS-Chromatograms

* Korea Ins tute of Science and Technology Europe Forschungsgesellscha mbH (KIST Europe)Campus E 7 1 - 66123 Saarbrücken - Germany

phone + 49 (0) 681 9382 229 - fax + 49 (0) 681 9382 240

h p://www.kist-europe/r_cd_jibb.htmlh p://www.kist-europe.comh p://www.kist-europe.de

Contact: PD Dr. Jörg Ingo Baumbach Head of Department Microfl uidics and Clinical Diagnos cs baumbach@kist-europe.de

Part of a IMS-Chromatogram of human breath

* Kor* Kor* Kor* Kor* Kor* K* Kor* Kor* Kor* Kor* Ko* Kor* Kor Kor o ea Inea Inea Inea Inea Inea Inea Inea Ina Inea Inea Ineaea Ina s tus tus tus tus tus tutus tus tus tus tus tus tus tu t te ofte ofte ofte ofte ofte ote ofte ofte ofe oe ofte ofe ofe ote of ScieScieScieScieScieScieScieSciecScieSciecience ance ance ance ance ance acence ance ance ance acee ae and Tend Tend Tend Tend Tend Tend Tend Td Tend Ted Tend Tend Tend chnolchnolchnolchnolchnolchnolchnolchnololoolchnolololchnolchnololc olhno ogy Eogy Eogy Eogy Eogy Eogy Eogyogy Eogy Eogy Eogy Eogy Eogy Eogy Eoogy Europeuropuropeuropuropeuroperuropurouropeuropeuropepepepepepeerouropeperopeeee ForsForsForsForsForsForsForsForsForsForsorsorsForsForsorFFFFFo chungchungchungchungchungchungchungchungchungchungchunggchungchungchunggchungsgessgesgessgesgesesgessgesesgesesgesesgesesgeseesgesesgesessgesesgesesesseg seeg sg llschllschllschllscllscllschhhllschlschhllsllschhhhllschlschhlls a ma ma ma ma ma ma ma mma m mm mmmm mbH (KbH (KbH (KH (KH (KH H HHH (H (KH bH (KKH (KbH (KH H H H ((K( (KH ( IST EIST EIST EIST EIST EIST EIST EST EST ST ST EST EST EEST TST IST EST EST EIST ESSS EEuropeuropeuropeuroperopeuropeuropeuroperopeopepepperopeuropeeoppop )))))))))))))bbbbb kkkkkkk

h p:h p:h p:h p:h p:h p:h p:p:ph ph p:h p:p:h p:p:h p:h p:h p:h p:h p: phh p //www//www//www//www//www//ww/www/wwwwwwwww//www//www//wwww//www//www//www//www//www////www//www//www/ wwww//www.kist.kist.kis.kis.k.kist.kist.kist.kis.kisis.kistkist.kist.kis.kisi.ki.kis.kisss.kiskis.kisi -euro-e-euroeuroeuroeuro-euroeuroeuroeuroeuroeuroeuroeuro-eurouroeureuro--euro-e pe/rpe/r_pe/r_pe/r_pe/r_pe/r_pe/rpe/r_e/re/r_pe/r_pe/r_epe/r_pe//pe/rpe/rpe/r_ppe/r_rpp rpe/rrp cd_jicd_jiccd_jicd_jicd_jicd_jicd_jicd jicd_jicd_cd_jicd_jicd_jid_jicd_ id_jijijiccd_jijiiiibb.htbb.htbb.htbb.htbb.bbbb.bbbb.bb.bb.ht.htb.httbbbbbb.htbb.bb.b .hhht.b.h mmmmlmlmlmlmlmmlmlmlmlmmlmmlmlmhhhhhhhhh //////////////////// kkkkkk

ContaContaContaContaContaontontaonontContaontontContaContaContaContaContaoontContContaonono ct:ctct:ct:ct:ct:ct:ct:cctct:: PDPDPDPDPDPDDPDPDDPDPDPDPDPPDPPDDDPD DDDr. JDrDDr. JDr.r. Jr. Jr Jr. JJJJr. JDrr. JJrD JDD örg Iörg Iörg Iörg örgörg örg örg Iörg Iörg Iörg Iörg Iörg örg Irg Irg Irgörg örg görg Iörg Iör ngo Bngo Bngo Bngo Bgo Bgo Bgo Bgo Bgo Bgo Bngo Boo Bgo Bgo Bgo Bgo Bgo Bgongo gogo Bngo Bgo ngo ong aumbaaumbaaumbaaumbaaumbaaumbaaumbaaumbaumbaumbaumbaaumbaumbaumaumbaaumbaumbumbbauaumbumbaumbmbaaaaumbabamm cchchchchchchchchchcchcchchchhdddddddddd ffff flflflflflfl dddddddddd ddddd llllll lll

* Kor* Kor* Kor* Kor* Kor* Kor* Kor* Kor* Kor* Ko* Kor* Kor** KorKo* Kor** Kor* Kor** KorKorKoKoKoooreaea Inea Inea Inea Inea Inea Inea Inea Inea Inea Inea Ina InIeea Inea Inea Inaa Ina InInInns tus tus tus tus tus tus tus tus tus tus tus tututs tussss tutututute ofte ofte ofte ofte ofte ofe ofte ofe ofte ofe ofte ofe ofte oe ofte oftete ofteeee oofofff ScieScieScieS iScieS iScieScieScieS iS iSciecieScieScieScieScieSS iience ance ancencence ance ance ance ancence ace accnce ance ance annce aceccece and Tend Tend Tend Tend Tend Tend Ted TTend Tend Tend Tend Tend Tnd Tend Tendnddd TeTechnolchnolchnolchnolchnolchnochnolchnolchnnononohchnnochnolhnononooochnchncchnochnolhnohnolhnolnoooooology Eogy Eogy Eogy Eogy Eogy Eogy Eogy Egy Eogy Eogy EEgy Eogy Eogy Eogy Eogygygy uropeurouropeuropeurouropurouroopeppepeperopeuropuropeeuroppuroper peuururoperoperoroprropoopepepeee ForsForsForsForsForsForsororsForsForsorsForsForsorsForsForsForsForsForFoooooorrrsschungchungchungchungchunchunghungchungchunchungchunchungchungggghungchungchungchungchunhunghunghhuhunu ggsgessgessgesesgesesgesegesegesegesegesgsggesegessesesegess sesgeseeessgesggesgeeseesesseeellschllscllllsclschllschllsclschllschllschllschllscchchchhchllschchlscllscllsllscllsclsl chhha ma ma ma ma mma ma ma mma ma ma mma ma ma ma maa mmbH (KbH (KbH (KbH (KbH (KbH (KH (H (KH (KH (H (H (KKH (bH (KHH (H (bH (KbH (KbH (KHH ((bH (KH (HH (KH (KHHHHHHH IST EIST EIST EIST ET ET ET ET ET EEEET ET ETIST EIST ET ETT EIST EIST EIST ESTSTSTT EEEuropeuropeuropeuroperopeuropeuropeuropeepeperopeeeeuropuropeuroperrooopee)))))))))))))))) h p:h p:h p:h ph p:h p:h p:hh p:h p:h p:h ph phh pph ph phhh ph ph ph ph ph ppppp:://www//www//www//www//www//www//www/wwwwww/www//www//wwwww//www//www//ww//www//www//www//www//ww//w//w///wwwwwwwwwwwwww kistkiskiskistkistkiskistkistkistkiskiskiskistkiskistkiskiskiskiskiskiiskikiskkiskkiskistkistkiskiiisiisst eeeuroeuroeuroeuroeuroeuroeuroeuroeuroeuroeuroueuroeurouroeeeuroeuroeuroeuroeuroeuruururu oope/rpe/rpe/rpe/rpe/rpe/rpe/rpe/rpe/rpe/re/re/re/pe/rpe/r/rpe/rpe/re/r//re/reeeee/rpe/rpe/pe/rpe/rppe/re/re/ree/e//r/rr cdcdcdcd jid jcd jid jicd jicd jicd jid jijcd jicdcddcdcdcddd iccdcccd jicd jid jid jjiibb htbb htbb htbb htbb htbb htbb htbb htbb htbb htb htbb htbbbb htbb htbb htbb htb hbb hthbb htb htbb htbbb htbbbb hbbbb htbbbbb hthtmmmmmmmmmmlmlmlmmmlmlmmmlmlmlmmmmmmmmlmmlmlmmm ContaContaContaContaContaContaContaContaontaontaontaontaontaContaContaContaContaon attao tontContaCContaCContaontaontontaontontonton aact:ct:ct:ct:ctct:ct:ct:ct::ccctct:t::: PDPDPDPDPDPDDDDDPDDDPDPDPDDDPDPDPPDPDPDPDPDDDD DrDr JDr JDrDr JDr JrDrDr JDr JDr JrDrD Jr JDr Jr Jrr JJDDDDDrDrrrrr Jr JJJJJörg Iörg Iörg Iöörg Iörg Iörg Iörg Iörgörg Iörg Iörg Iörg Iörg Iörgg Iörgörgörgörg Iörg Iörgö Iörgörööörg Iörg Iörg Iörgrgrrggggg ngo Bngo Bngo Bngo Bngo Bngo Bgo Bgogo Bgo Bgo Bgo Bgo Bo BBgo Bgo BBgo Bgo Bgo Bo Bgngo Bngongo Bgo Bgo Bggggogo Bo BBBaumbaaumbaaumbaaumbaaumbaumbaumbaumbaaumbaaumbaaumbaaumbaumbaaumbaumbaaumbaaumbaaumbaaumbaumbaaumaumbaumbaaaauaaumbaumbaaumbaaumbaumbaummbmbambammbb chhchchccchhchchchchhchhchchhchccchcchcchcchh

S. Maddula1, K. Rupp1, J.I. Baumbach1,2

1 KIST Europe, Department Microfl uidics and Clinical Diagnos cs, Campus E 71, 66123 Saarbrücken, Germany2 B&S Analy k, BioMedicalCenter Dortmund, O o-Hahn-Str. 15, 44227 Dortmund, Germany

Acknowledgements

The fi nancial support of the Ministry of Educa on, Science and Technology (MEST) of the Republic

Korea is acknowledged thankfully. Part of the work on this paper has been supported by Deutsche For-schungsgemeinscha (DFG) within the Collabora -ve Research Center (Sonderforschungsbereich) SFB 876 „Providing Informa on by Resource-Constrai-ned Analysis“, project TB1 “Resource-Constrained

Analysis of Spectrometry Data“.

In addi on, the work was supported partly by the German Federal Ministry of Economics and Tech-

nology based on a decision of the German Bundes-tag within the project KF2368102AKO.

The authors thank K. Darwiche, U. Sommerwerck and L. Freitag among other colleagues of the Ruhr-landklinik Essen for release of the data obtained in

Essen.

ANALYTES

PartPartPartPartPartPartrtrr of of of of of ofof a IMa IMa IMa IMa IMa IMIMS-ChS-ChS-ChS-ChS-ChS-CSS C romaromaromaromaromamr m

ANALYTEANALYTEANALYTE

Ion mobility spectrometry coupled to a mul -capillary column

(MCC/IMS) was introduced for medical ap-plica ons including intensive care and point of care

to detect signals related to bacteria, cancer, diseases, in-fl amma on, pharmaceu cals etc.

Not only the analy cal ques ons such as sampling, sample int-roduc on and opera on are gaining signifi cance, but also various data mining opera ons are a aining increased importance. The pa-rallel evalua on of some hundreds of peaks characterized by po-

si on, volume, and considera on of monomers, dimers and trimers, and searching in databases with thousands of data

from pa ents needs standardiza on and effi cient data mining procedures. Valida on of analytes e.g.

using parallel GC/MSD measurements makes the situa on more com-

plicated.

eeeeesssss iiiiinnnnn eeeeexxxxxxhhhhhaaaaallllleeeeeeeeddddd bbbbbrrrrreeeeeaaaaattttthhhhh)))))(((((((((vooooolllllaaaaa llllleeeee metabolite

AcknoAcknoAcknoAcknoAcknoAcknoAcknAcknoAcknoAcknoAcknoAcknoAcknoAcknoknowledgwledgwledgwledgwledgwledgwledgwledgwledgwledgwledgwledgwledgwle ementementementementementementementementementementmentementementementemente sssssssssssss

The fiThe fiThe fiThe fiThe fiThe fiThe The fiThe fiThe fiThe The fiThe fiThe TTheThee nancnancnancnancnancnancnancnancnancnancnancancnancana ial sial sial sial sial sial sial sal sal sal sial sial sial sial ssupporupporupporupporupporupporupporupporupporupporupporupporuppou p t of t of t of t of t of t of t of t of t of t ofoft oft ot of t o the Mthe Mthe Mthe Mthe Mthe Mthe Mthe Mthe Mthe Mthe Mthe Mthe Mthe Mhe Ministinistinistinistinistinistinistinistinistinistinistinistinistinistnistry ofry ofry ofry ofy ofry ofy ofry ofry ofry ofry ofry ofry ofry ofry ofyy f EducEducEducEducEducEducEducEducEducEducducEducEducEducducEEd a ona oa ona ona ona ona ona oa onaaa ona ,,,,,,ScienScienScienScieSciSciScienScienScienScienScienScieSSScieS ce ance ance ance ane ace ance ance ance ananannnnnnnnnnd Tecd Tecd Tecd TecTecd Tecd Tecd Tecd Tecd Tecd Tecd Tecd Tecd Td Td Tecd Tecd Td TTd Td Td d hnolohnolohnolohnolohnolonolohnolohnolohnolhnolonolohnoloolhnolonology (Mgy (Mgy (Mgy (Mgy (Mgy (Mgy (Mgy (Mgy (Mgy (Mgy (Mgy (My (Mgy (My (My (M (M (My (( EST)EST)EST)EST)ESTEST)EST)EST)EST)EST)EST)EST)ST)ESTESTEST of thof thof thof thof thof thof thof thof thof thof thof thof thof thoff the Repe Repe Repe Repe Repe Repe Repe Repe Repe Repe Repe Repe Repe Ree Repe Re ublicublicublicublicublicublicublublicublicublicublicublicublicublicublic

KKKoreaKoreKKoreaKoreaKoreaKoreaKoreaKoreaKoreaKoreaKoreaKoreaKKoreKKoreaaa is ais ais ais as ais ais aiss ais as ais as ais aacknowcknowcknowcknowcknowcknowcknowknowcknowcknowknowcknowcknownocknowcknockncknckncknocknknc ledgeledgeledgeledgeledgeledgeledgeledgeedgedgeledgeledgeedgedgeledgeedgeledgegedgdgeedgedgegegeegeg dd thad thad thad td thad thad thd thad thd thd thad thad thathad thahthad thd thad tha thad thad thad td td t nkfunkfnkfnkfnkfulnkfulnkfnkfulnkfulnkfulnkfulnkfulnkfulnkfnkfunkfulnkfunkfulnkfunkfulnkfulfu ly. Ply. Ply. Ply. Ply. Ply. Ply. Ply. Ply. Ply. Py. Ply. Ply. Ply. Ply. Part oart oart oart ort oart oart oart oart oart oart ort ootart oart art f thef thef thef thef thef thef thef thef thef thef thef thef thef thef t workworkworworkworkworkworkworkworkworkworkworkworkworkworkowowowo on thon thon thon thon thon thon thon thon thooon onooonnon thththon ththis pais pais pais pais pas pis pais pais pais pais pais papas pas pas pais pais pais pis pis ppapapapapis perperpeeer per her eper hper hper hper her hper hper per per peereper hhhher hpperr has bas beas beas beas beas beas beas beas bebas bebeas bea bebeas beeen sen suen suen suen suen suen sun sun susususususususuen sen ssuen suen susuen pportpportpportpportpportpportppppopportpportpportpppppppportpportpportpporttpportpportorttpported byed byed byed byed byed byed byd byed byed byed byed byed byd byed byed byed ed byed byed byd bydd byeed bed bed bdde DeutDeutDeutDeutDeutDeutDeutDeutDeutDeutDeutDeutDeutDeutDeutDeutDeutDeutDeuDeutDeuttDeutDeutDeutteutDee schscheschescheschesche scheche schescheche sche scheschesche sche schesche che checheschehcs For-For-For-For-For-For-For-or-For-For-For-For-For-ForForForFor-FoFoFoFoForscsscscschchchchunchchunchunchunchunchunchunchuncchscchschuchunchunccsc gsgemgsgegsgegsgemsgemgsgemgemgsgemgemememmememgemgsgemgsgemmmgsgemmmmmeinsceinsceieinsceinsceinsceinsceinsceinsceinsceinsceinseinsceinsceinsceinsceinscinscieinsceinscnsce hha hhha ha ha ha haha ha haha ha ha haha (DFG)(DFG)(DFG)(DFG)(DFG(DFGDFG)(DFG)DFG)DFGDFG)(DFG)(DFG(DFGDFG)(DFG(DFG(DFG(DF(DF(DFG(DFG))G)G) wwithwwithwithwithwithwithwithwithwithwithwithwwwithwithin thin thin thin thin thn thin thththththththn thin tin thn thn thin ththn thtthe Cole Coe Coe Ce Ce Coe Coe Coe Cole Cole Coe ColCoCole Coe CoCoe CoCe Ce Ce Coe Coooo laborlaborlaborlaborlaborlaborlaborlaboaboraboaboraboraborlaboaborlalalal a -a -a -a -a -a -a -a -a -a -a -a --a -a --veve Rve Rve Rve Rveve Rve Re RRve ReReReReReReve Rve Ree ReRvevvv Rve Rv searcsearcsearcsearcsearcsearcsearearcaearcch Cenh Cenh Cenh Cenh Ceh Cenh Ch Ce Ce Ceh Cenenh Cenh Cenh CenCeCh Ch CenCC ter (ter (ter (ter (ter (er (ter ter (terter SondeSondeSondeSondeSondeSondeSondeSondeSondeSonSondeondeSondeondeSonderfrforforrforrforrfrforsrforsrforsrforsrforsrforsrforrforforsfofororrforsrrfrrr ro chungchungchunghungchungchungchunghungunghungungungungchungungsberesberesberesberesberesberesberesberesberesberesberesberebereesberesbereicicich)ich)ich)ich)ich)ich)ch)ich)ich)ich)ich)ich)icch)ch)icch)ic SFBSFB SFB SFBSFBSFB SFB SFBSFBSFB FBSFBSFBSFBSF876 „876 „876 „76 „876 „876 „876 „76 „876 „876 „6876 „876 „876 „6 876 „8787876 „876 „7876 „7877 „ProviProviProviProviroviProvioviProviProviProvProviProviProviPProProvrovoovio dingdingding ding ding ding ding dingding ing ding dingngngding dinggdingggdingdingg InInforInforInforInforInforInforInfoIIInIInfoIInIIIInforInforma oma oma oma oma oma oma oma oma oa ooma ooa on byn byn bybyn byn bybybybyybybyn byn byn bynn byn bybybyby ResouResouResouRResouResouResouResouResouResoResoRRRR sR rce-Crce-Crce-Crce-Crce-Crce-Crce-Crce-Crce-Crce-Crce-Cce-Crce-Crce-Crce-Constronstronstronstronstronstronstronstronstronstronstronstronstronstronst ai-ai-ai-ai-ai-ai-aiai-aiaiai-ai-aaiai-ned Aned Aned Aned Aned Aned Aned Aned Anedned Aned Add Ad Ad Ad AAed Aned Aedd Ad Ad nalysnalysnalysnalysalyalysnalysalnalysnalyslysnalysnalysnalysnalysnalysysis“,is“,is“,is“,is“,is“s“,isisis“isis“,is“,“is“,is“,s“s“is“,s“is“,is“iis“,is projeprojeprojeprojeprojeprojeprojerojerojerojeojeprojeprojeprojeprojeprojerojeprojeoprojejpp oprojeprojepprojprojro ct TBct TBct TBct TBct TBct TBct TBt TBct TBBTBct TB1 “Re1 “Re1 “Re1 “Re1 “Re1 “Re1 “Re1 “Re1 “1 Re1 Re R1 ReRRe11 RRR sourcsourcsourcsourcsourcsourcsourcsousoursosouso e-Cone-Cone-Cone-Con-Cone-Cone-Cone-Con-ConCoonCoCon-Constraistraistraistraistraistraitraistratrastratrastraistrarr nednednednednednednednnnnenenn

AnalAnanaAnalyAnalAnalalyalyalyalylyalynalynallAnalylylyalysis osis osis osis osis osis osis ois osis osis ois oosis osis ossis ossis oisis oss f Spef Spef Spef SpepeSpef Spef Spef Spf Spf Spef SpeSf Spef Spef SpeSpepeef Spef Spef pef Sf SpSf Spff ectromctromtctromctromctromctromctromctromctromctromctromctromctromctromctromctromctromctromctromc metryetetry etry etetry etry etryeetreeetry Data“Data“Data“Data“Data“ataata“Data“ata“ta .....

In adIn adIn adn adIn adIn adIn adn adIn adIIIIII di odi di odi odi odi odi odi odi odi o odi odi odi oodi odi odi oodidididdidi od n, thn, thn, thn, thn, thn, thn, tn, t thn,n, thnnnnn, e wore wore wore wore wore wore wore wore wore wore worwore worworwork wask wk wk wk wask wk wk wk wk waswaswaswasawassk wk wwaswaswask wasaswasww supsuppsuppuppuppppppppsuppppppppuppsupppppppppppsuuppppssusup ortedortedortedortedortedortedortedortedortedortedorteortedortedortedorortortortedoroort partpartparpartpartartartpartpartpartpartpartpartpartpartpartpartpartartpaparparrtpartrr ly byly byly bly byly byy byy byy byy bybyy byy byy byy byly byylyly ly lyy yyy the the the the the the the thethe thethethethethetheheGermaGermaGermaGermGermaGermaGermaGermaGermaGermaGermaGermaGermaGermaGermaGermaGermaGermGermGermaGerman Fedn Fedn Fen Fedn Fedn Fedn Fedn Fedn Fedn FedFedn Fen FeddFed Fed Fed Fed Fedn Fn FedFedn Fen FedFn Fednnn eFF eraleraleraleraleraleraereraeraleraleraeralerraa MinisMinisMinisMinisMinisMinisMinisMinisMinisMinisMinisMinisMinisMinisMinisM try otry otry otry otry ory ory ory ry ry ry yy otry ootry otry otry otry ory otry ooyyry f Ecof EcoEcf Ecof Ecocof Ecof Ecof Ecof Ecf EcoEf Ecof Ecof Ef Ef Ecof Ef Eff Ef Ef Ef Ecof Ef Ef nomicnomicnomicnomicnomicnomicnomicnomicnomicnomicnomicnomicnomiomicomicnonomnomnomn s ands ands ands ands ands ands ands ands ands ans ans ands andddds anddds ans an TTechTechTechTechTechTechTechTechTechTechTechTechTecheTech-----

nolognolognolognolognolognolognolognolognolognolognolognolognolognolonologologolognologoooggooo y basy basy basy basy basy basy basy basy basy basy bbasbabay basy bay basy basy basy basy basy basbaaaay ededed oneded eded oned oned oned oned oned oned oned oned oneded oed oneded oned oned onede ndd a dea dea dea dea dea dea dea dea dea dea dea dea dea dedecisiocisiocisiocisiocisiocisiocisiocisiocisiosioocisiooocisioisiocisioosiooooon n n n ofn of n of of n of n of of ofn on of ofof on ofn the Gthe Gthe Gthe Gthe Gthe Gthe Gthe Ghe Ge Ghe Gthe Gthe Ghe GGthe Gthe Gthe GGGthe Gererermrmanrmermanrmanrmanrmmanmanmanmanmanmanmanmanermanermanermaneee BundBundBundBundBundBundBundBundBundBundBundBundundBundBundu es-es-es-es-es-es-es-es-es-es-es-es-es-eses-tag wtag wtag wtag wtag wtag wtag wtag wtag wagagtag wag wtag wtag wag wtag wtag wgg wtag wagag withinithinithinithinithinithinithinithinithinithinithinthinithinithiithinthi the the the the thethethe thethe the thethethethe thehe projeprojeprojeprojeprojeprojeprojeprojeprojeprojeprojeeeprojeprojeprojeojerojecccct KFct KFct KFct KFct KFct KFct KFct KFct KFKct KFct KFct KFcct KFct KFcc KFK 236812368123681236812368123681236812368136812368362368123681111112368136812368123681363 0002AKO020202AKO02AKO02AKO02AKO02AKO02AKO02AKO02AKO02AKO02AKO02AKO02AKO02AKO02AK0000 .......

The aThe aThe aThe aThe aThe aThe aThe aThe aThe aThe aThe aThe aThe ahe authoruthoruthoruthoruthoruthoruthoruthoruthoruthoruthoruthoruthoruthoruut rors thas thas thas thas thas thas thas thas thas thas thas thas thas thas thas thas nk K.nk K.nk K.nk K.nk K.nk K.nk K.nk Knk K.nk K.nk K.nk K.nk K.nk K.k Knk K.nk K DarwDarwDarwDarwDarwDarwDarwDarwDarwDarwDarwDarwDarwDarwDarwDD iche,iche,iche,iche,iche,iche,iche,che,iche,iche,iche,che,iche,che,iche,hhe,, U. SU. SU. SU. SU. SU. SU. SU. SU. SU. SU. SU. SU. SU. SU. Sommerommerommerommerommerommerommerommerommermmeommerommerommerommermmerwerckwerckwerckwerckwerckwerckwerckwerckwerckwerckwerckwerckwerckwerwerck and Land Land Land Land Land Land Land Land Land Land Land Lndand Land Ld Land Ld . Fre. Fre. Fre. Fre. Fre. Fre. Fre. Fre. Fre. Fre Fre. Fre. Fre.. FreF. F itagitagitag itag itag itag itagitagitag itagitagitag itag itagitagagtagggg amongamongamongamongamongamongamongamongamongamongamongamongamongamongamongamongmongm otheotheotheotheotheotheotheothotheotheotheotheothethotheotheht r colr colr colr colr colr colr colr colr colr colr colr colr colr colcocololcooooo leaguleaguleaguleaguleaguleaguleaguleaguleagueaguleaguleagulealeaguleagueagull ae es ofes ofes ofes ofes ofes ofes ofes ofes ofes ofes ofes ofes ofs ofes ofos the thethe the the the thethe the thethethe the hethe Ruhr-Ruhr-Ruhr-Ruhr-Ruhr-Ruhr-Ruhr-Ruhr-Ruhr-Ruhr-Ruhr-Ruhr-Ruhr-uhr-Ruhr-rlandlandklandklandkdkandkandlandkdkdandkdklandklandklandklandkanandandalandkndknnd linikli ikinikiniklinikiknikliniklinikinikli iklinikiniklinikinikliniklinikilinikliniknikinikkikkinikiniklini EsseEsseEsseEsseEEsseEsseEsseEsseEsseEsseEssEsseEsseEsseEsseEssEsseEssEssEEss n forn forn forn forn fn fo forforforforforoforn forn for forforn ffornn ffonnn f relerelerelerelerelerelerelerelerelerelerelerelerelereleelereler ase oase oase oase oase oase oase oase oase oe oase oase oase oase ose of thef thef thef thef thef thef thef thef thef thef thef thef thethef thethhehe datadatadatadatadatadatadatadatadatadataatadatadatadatdatd obtaobtaobtaobtaobtaobtaobtaobtaobtaobtaobtaobtaobtaoobtaainedinedinedinedinedinedinedinedinedinedinedinedinednednedd ininininininininininininnn

EssenEssenEssenEssenEssenEssenEssenEssenEssenEssenEssenEssenssenEssenEssE ........

Actually, two diff erent so ware packages were develo-

ped with respect to visualiza on of IMS-Chromatograms and including peak iden fi -

ca on, referencing and classifi ca on with respect to large scale applica ons. The so ware package

IPHEX (by A. Bunkowski, Bielefeld, Germany) focuses on handling of data and supports manual search for peaks

and rela ons to classes of diseases including bar charts and box-and-wisker plots. On the other hand, VisualNow

(by B. Bödeker, B&S Analy k, Dortmund, Germany) focuses on automa c large scale scanning of IMS-

Chromatograms and includes prepara on of re-ports based on rank sum, box-and-wisker

plots and probability densi es of re-levance.

to detfl am

Nrdr

sitrim

from pamining proc

i ll l GC