1
Large Scale Scanning of Metabolites in IMS-Chromatograms * Korea InsƟtute of Science and Technology Europe ForschungsgesellschaŌ mbH (KIST Europe) Campus E 7 1 - 66123 Saarbrücken - Germany phone + 49 (0) 681 9382 229 - fax + 49 (0) 681 9382 240 hƩp://www.kist-europe/r_cd_jibb.html hƩp://www.kist-europe.com hƩp://www.kist-europe.de Contact: PD Dr. Jörg Ingo Baumbach Head of Department Microfluidics and Clinical DiagnosƟcs [email protected] Part of a IMS-Chromatogram of human breath * Kor * Kor * Kor * Kor * Kor *K * Kor * Kor * Kor * Kor * Ko * Kor * Kor Kor ea In ea In ea In ea In ea In ea In ea In ea In a In ea In ea In ea ea In a sƟtu sƟtu sƟtu sƟtu sƟtu sƟtu u sƟtu sƟtu sƟtu sƟtu sƟtu sƟtu sƟtu Ɵt te of te of te of te of te of te o te of te of te of e o e of te of e of eo te of Scie Scie Scie Scie Scie Scie Scie Scie Scie Scie cience a nce a nce a nce a nce a nce a ce nce a nce a nce a nce a ce ea e and Te nd Te nd Te nd Te nd Te nd Te nd Te nd T d nd Te d Te nd Te nd Te nd chnol chnol chnol chnol chnol chnol chnol chnol ol o ol chnol ol l chn chnol ol c ol hno ogy E ogy E ogy E ogy E ogy E ogy E ogy ogy E ogy E ogy E ogy E ogy E ogy E ogy E o ogy Europe urop urope urop urope urope urop uro urope urope urope pe pe pe pe pe e ro urope pe rope e e e Fors Fors Fors Fors Fors Fors Fors Fors Fors Fors ors ors Fors Fors or F F F F Fo chung chung chung chung chung chung chung chung chung chung chung g chung chung chung g chungsges sg sges sge sgese sges sgese sgese sgese sgese sgese e sgese sgese s sgese se se s se g se e llsch llsch llsch llsc llsc llsch h h llsch lsch h lls llsch h h h llsch lsch h lls aŌ m aŌ m aŌ m aŌ m aŌ m aŌ m aŌ m aŌ m m aŌ m Ō m m Ō m m m m Ō mbH (K bH (K bH (K H (K H (K H H H H H ( H (K H bH (K K H (K bH (K H H H H ( (K ( (K H IST E IST E IST E IST E IST E IST E IST E ST E ST ST ST E ST E ST E E ST T ST IST E ST E ST E IST E S S S urope urope urope urope rope urope urope urope rope ope pe p pe rope urope e op p ) ) ) ) ) ) ) ) ) ) ) ) ) b b b b b k k k k k k k hƩp: hƩp: hƩp: hƩp: hƩp: hƩp: hƩp: Ʃp: Ʃp hƩp hƩp: hƩp: p: hƩp: p: hƩp: hƩp: hƩp: hƩp: hƩp Ʃp h h //www //www //www //www //www //ww /www /www www www //www //www //www //www //www //www //www //www // //www //www //www / w ww w .kist .kist .kis .kis .k .kist .kist .kist .kis .kis is .kist kist .kist .kis .kis i .ki .kis .kis s s .kis kis .kis i -euro -e -euro euro euro euro -euro euro euro euro euro euro euro euro -euro uro eur euro - -euro -e pe/r pe/r_ pe/r_ pe/r_ pe/r_ pe/r pe/r pe/r_ e/r e/r_ pe/r_ pe/r_ pe/r_ pe/ / p p pe/r_ p pe/r_ r p p r pe/r r cd_ji cd_ji cd_ji cd_ji cd_ji cd_ji cd_ji cd ji cd_ji cd_ cd_ji cd_ji cd_ji d_ji cd_ i d_ji ji ji c cd_ji ji i i ibb.ht bb.ht bb.ht bb.ht bb. bb bb bb bb. bb bb.ht .ht b.ht bb bb bb.ht bb. bb. b .h h ht . b.h m m ml ml ml ml ml m ml ml ml ml m ml m ml ml m h h h h h h h h h // // // / / / / / / / / / / // / / k k k k k k Conta Conta Conta Conta Conta ont onta n ont Conta on ont Conta Conta Conta Conta Conta o ont Cont Conta on on ct: ct ct: ct: ct: ct: ct: ct: c ct ct PD PD P PD PD P PD PD D PD PD PD PD P PD P PD D D P D r. 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J J r D J D D örg I örg I örg I örg örg örg örg örg I örg I örg I örg I rg I örg örg I rg I rg I rg örg örg g örg I örg I ör ngo B go B ngo B ngo B go B go B go go go B go B ngo B o oB g go B go B go B go B go ngo go go B ngo B go ngo o n umba aumba aumba aumba aumba aumba aumba aumba umba mba umba aumba umba um aumba aum aumb umb b au aumb umb aumb mba a a aumba ba m m c ch ch ch ch ch ch ch ch ch c ch c ch ch ch h d d d d d d d d d d f f f f fl fl fl fl d d d d d d d d d d d d d d d l l l l l l l l l * Kor * Kor * Kor * Kor * Kor * Kor * Kor * Kor * Kor * Ko * Kor * Kor * * Kor Ko ea ea In ea In ea In ea In ea In ea In ea In ea In ea In ea In ea In a In I sƟtu sƟtu sƟtu sƟtu sƟtu sƟtu sƟtu sƟtu sƟtu sƟtu sƟtu sƟtu Ɵtu Ɵt Ɵ te of te of te of te of te of te of e of te of e of te of e of te of e of te o e of Scie Scie Scie Si Scie Si Scie Scie Scie Si Si Scie cie Scie nce a nce a nce nce nce a nce a nce a nce a nce nce a ce a c c nd Te nd Te nd Te nd Te nd Te nd Te nd Te dT Te nd Te nd Te nd Te nd Te chnol chnol chnol chnol chnol chno chnol chnol chn no no no h chn no chnol hno no no o o ogy E ogy E ogy E ogy E ogy E ogy E ogy E ogy E gy E ogy E ogy E E gy E urope uro urope urope uro urop uro uro ope p pe pe pe rope urop urope e urop p urope r pe Fors Fors Fors Fors Fors Fors or ors Fors Fors ors Fors Fors ors Fors chung chung chung chung chun chung hung chung chun chung chun chung chung g g g hung sges sges sgese sgese sgese gese gese gese ges g sg gese ges se se se ges s se sges e e es llsch llsc ll llsc lsch llsch llsc lsch llsch llsch llsch llsc ch ch ch h ch llsch ch lsc aŌ m aŌ m aŌ m aŌ m aŌ m Ō Ō m aŌ m Ō aŌ m Ō aŌ m Ō m Ō aŌ m aŌ m aŌ Ō m m aŌ Ō m bH (K bH (K bH (K bH (K bH (K bH (K H( H (K H (K H( H( H (K K H( bH (K H H( H( bH (K bH (K bH (K H H ( ( IST E IST E IST E IST E TE TE TE TE TE E E E TE TE T IST E IST E TE T T E urope urope urope urope rope urope urope urope e pe pe rope e e e ) ) ) ) ) ) ) ) ) ) ) ) ) ) ) ) hƩp: hƩp: hƩp: hƩp hƩp: hƩp: hƩp: h hƩp: hƩp: hƩp: hƩp hƩp hƩ hƩp Ʃp hƩp hƩp Ʃ h hƩ //www //www //www //www //www //www //www /www www /www //www //ww www //www //www //ww //www //www //www //ww w //ww //w //w / //ww w w ww ww w ww w w w kist kis kis kist kist kis kist kist kist kis kis kis kist kis kist kis kis kis kis kis ki is ki kis k e e euro euro euro euro euro euro euro euro euro euro euro u euro euro uro pe/r pe/r pe/r pe/r pe/r pe/r pe/r pe/r pe/r pe/r e/r e/r e/ pe/r pe/r /r pe/r pe/r e/r / /r e/r e e e e e/r pe/r pe/ pe/r pe/r p pe/r e/r e/r e e/ e/ /r /r r cd cd cd cd ji dj cd ji d ji cd ji cd ji cd ji d ji j cd ji cd cd d cd cd cd d d i bb ht bb ht bb ht bb ht bb ht bb ht bb ht bb ht bb ht bb ht b ht bb ht b b bb ht bb ht bb ht bb ht bh bb ht h bb ht b ht b b ht b m m m m m m m m m ml ml ml m m ml ml m m ml ml ml m Conta Conta Conta Conta Conta Conta Conta Conta onta onta onta onta onta Conta Conta Conta Conta on a t ta o t ont ct: ct: ct: ct: ct ct: ct: ct: ct: : c PD PD PD PD PD PD D D D D PD D D PD PD PD D D Dr Dr J Dr J Dr Dr J Dr J r Dr Dr J Dr J Dr J r Dr D J r J Dr J rJ r rJ J D örg I örg I örg I ö örg I örg I örg I örg I örg örg I örg I örg I örg I örg I örg gI örg örg örg örg I örg I örg ö I örg ör ö ö örg I örg I örg I örg rg r rg g g g g ngo B ngo B ngo B ngo B ngo B ngo B go B go go B go B go B go B go B oB B go B go B B go B go B go B o B g aumba aumba aumba aumba aumba umba umba umba aumba aumba aumba aumba umba aumba umba aumba aumba aumba aumba umba aum aumba umba a a au a aumb aumb a aumba aumba umba um mb mba mba m mb b ch h ch ch c c ch h ch ch ch ch h ch h ch ch h ch c c ch c ch c ch c ch h S. Maddula 1 , K. Rupp 1 , J.I. Baumbach 1,2 1 KIST Europe, Department Microfluidics and Clinical DiagnosƟcs, Campus E 71, 66123 Saarbrücken, Germany 2 B&S AnalyƟk, BioMedicalCenter Dortmund, OƩo-Hahn-Str. 15, 44227 Dortmund, Germany Acknowledgements The financial support of the Ministry of EducaƟon, Science and Technology (MEST) of the Republic Korea is acknowledged thankfully. Part of the work on this paper has been supported by Deutsche For- schungsgemeinschaŌ (DFG) within the CollaboraƟ- ve Research Center (Sonderforschungsbereich) SFB 876 „Providing InformaƟon by Resource-Constrai- ned Analysis“, project TB1 “Resource-Constrained Analysis of Spectrometry Data“. In addiƟon, 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 Part Part Part Part Part Part rt of of of of of of of a IM a IM a IM a IM a IM a IM IMS-Ch S-Ch S-Ch S-Ch S-Ch S-C S SC roma roma roma roma roma m r m ANALYTE ANALYTE ANALYTE Ion mobility spectrometry coupled to a mulƟ-capillary column (MCC/IMS) was introduced for medical ap- plicaƟons including intensive care and point of care to detect signals related to bacteria, cancer, diseases, in- flammaƟon, pharmaceuƟcals etc. Not only the analyƟcal quesƟons such as sampling, sample int- roducƟon and operaƟon are gaining significance, but also various data mining operaƟons are aƩaining increased importance. The pa- rallel evaluaƟon of some hundreds of peaks characterized by po- siƟon, volume, and consideraƟon of monomers, dimers and trimers, and searching in databases with thousands of data from paƟents needs standardizaƟon and efficient data mining procedures. 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Actually, two different soŌware packages were develo- ped with respect to visualizaƟon of IMS- Chromatograms and including peak idenƟfi- caƟon, referencing and classificaƟon with respect to large scale applicaƟons. The soŌware package IPHEX (by A. Bunkowski, Bielefeld, Germany) focuses on handling of data and supports manual search for peaks and relaƟons to classes of diseases including bar charts and box-and-wisker plots. On the other hand, VisualNow (by B. Bödeker, B&S AnalyƟk, Dortmund, Germany) focuses on automaƟc large scale scanning of IMS- Chromatograms and includes preparaƟon of re- ports based on rank sum, box-and-wisker plots and probability densiƟes of re- levance. to det flam N r d r siƟ trim from pa mining proc i ll lGC
