B1  Analysis of Spectrometry Data with Restricted Resources

PD Dr. Baumbach, Jörg Ingo

Prof. Dr. Rahmann, Sven

Developing resource-aware algorithms for the analysis of spectrometry data enables future mobile spectrometers to identify substances and molecules in medical settings, especially in urgent emergency situations. Here, precision of measurement, time for data analysis, communication bandwidth, available memory and energy resources are limited, and trasmitted data must be kept confidential. On the other hand, sufficient data quality and accuracy of analysis must be guaranteed.

Project management:

PD Dr. Baumbach, Jörg Ingo   [homepage 2] 
Prof. Dr. Rahmann, Sven 

Project members:

D'Addario, Marianna 
Kasunic, Marijan 
Koester, Johannes 
Kopczynski, Dominik 
Krois, Susanne 
Maddula, Sasidhar 
Martin, Marcel 
Rupp, Kathrin 

Publications:

Cumeras/etal/2012a	Cumeras R. and Schneider, T. and Favrod, P. and Figueras, E.and Gràcia, I. and Maddula, S. and Baumbach, J. I.. Stability and alignment of MCC/IMS devices. 2012.
Maddula/etal/2012a	Maddula, S. and Rupp, K. and Baumbach, J. I.. Recommendation for an upgrade to the standard format in order to cross-link the GC/MSD and the MCC/IMS data. KIST Europe, Department Microfluidics and Clinical Diagnostics, 2012.
Baumbach/etal/2011a	Baumbach, Jörg Ingo and Maddula, Sasidhar and Litterst, Patrick and Westhoff, Michael. Drug delivery related to metabolites in human breath – first results of long term clinical studies using MCC/IMS. 2011.
Baumbach/etal/2011b	Baumbach, J.I. and Maddula, S. and Sommerwerck, U. and Besa, V. and Kurth, I. and Bödeker, B. and Teschler, H. and Freitag, L. and Darwiche, K.. Significant different volatile biomarker during bronchoscopic ion mobility spectrometry investigation of patients suffering lung carcinoma. In Int. J. Ion Mobil. Spec., 2011.
Besa/etal/2011a	Besa, V. and Darwiche, K. and Teschler, H. and Kurth, I. and Rabis, T. and Anhenn, O. and Sommerwerck, U. and Baumbach, J.I. and Freitag, L.. Volatile Organic Compounds in Chronic Obstructive Pulmonary Disease. 2011.
Cumeras/etal/2011a	Cumeras, R. and Rupp, Kathrin and Schneider, T. and Favrod, P. and Maddula, Sasidhar and Baumbach, Jörg Ingo. Influence of Room Air and Operational Background Emissions on Breath Analysis Using MCC/IMS. 2011.
Darwiche/etal/2011b	Darwiche, K. and Baumbach, Jörg Ingo and Sommerwerck, U. and Teschler, H. and Freitag, L.. Volatile Organic Compounds (VOC) sampled during bronchoscopy in lung cancer patients. 2011.
Koczulla/etal/2011a	Koczulla, Rembert and Hattesohl, Akira and Schmid, Severin and Bödeker, Bertram and Maddula, Sasidhar and Baumbach, Jörg Ingo. MCC/IMS as potential noninvasive technique in the diagnosis of patients with COPD with and without alpha 1-antitrypsin deficiency. In International Journal for Ion Mobility Spectronomy, 2011.
Kreuder/etal/2011b	Kreuder, A.-E. and Buchinger, H. and Kreuer, S. and Volk, Th. and Rupp, Kathrin and Maddula, Sasidhar and Baumbach, Jörg Ingo. Characterization of Opiates in Human Breath of Patients within Intensive Care Units. 2011.
Maddula/Baumbach/2011a	Maddula, Sasidhar and Baumbach, Jörg Ingo. Ion Mobility Spectrometry for Metabolic Profiling of Human Breath in Intensive Care and Point of Care Applications. 2011.
Maddula/etal/2011a	Maddula, Sasidhar and Rabis, Thomas and Sommerwerck, Urte and Anhenn, Olaf and Darwiche, Kaid and Freitag, Lutz and Teschler, Helmut and Baumbach, Jörg Ingo. Correlation analysis on data sets to detect infectious agents in the airways by ion mobility spectrometry of exhaled breath. In International Journal for Ion Mobility Spectrometry, 2011.
Maddula/etal/2011b	Maddula, Sasidhar and Rupp, Kathrin and Baumbach, Jörg Ingo. Large Scale Scanning of Metabolites in IMS-Chromatograms. 2011.
Rabis/etal/2011a	Rabis, T. and Sommerwerck, U. and Anhenn, O. and Darwiche, K. and Freitag, L. and Teschler, H. and Bödeker, B. and Maddula, S. and Baumbach, J. I.. Detection of infectious agents in the airways by ion mobility spectrometry of exhaled breath. In Int. J. Ion Mobil. Spec., 2011.
Rupp/etal/2011f	Rupp, Kathrin and Maddula, Sasidhar and Baumbach, J. I.. Infections, drug delivery and metabolites detectable in human exhaled breath. 2011.
Westhoff/etal/2011a	Westhoff, M. and Litterst, P. and Maddula, Sasidhar and Baumbach, Jörg Ingo. Drug delivery related to metabolites in human breath – first results of long term clinical studies using MCC/IMS. 2011.
Westhoff/etal/2011b	Westhoff, M. and Litterst, P. and Maddula, S. and Bödeker, B. and Baumbach, J. I.. Statistical and bioinformatical methods to differentiate chronic obstructive pulmonary disease (COPD) including lung cancer from healthy control by breath analysis using ion mobility spectrometry. In Int. J. Ion Mobil. Spec., 2011.

Preliminary work:

Fritzilas/etal/2010a	E. Fritzilas and M. Milanic and S. Rahmann and Y.A. Rios-Solis. Structural identifiability in low-rank matrix factorization. In Algorithmica, Vol. 56, No. 3, pages 313--332, 2010.
Juenger/etal/2010a	M. Jünger and B. Bödeker and J.I. Baumbach. Peak assignment in multi-capillary column-ion mobility spectrometry using comparative studies with gas chromatography - mass spectrometry for VOC analysis. In Anal. Bioanal. Chem., Vol. 396, No. 1, pages 471--482, 2010.
Kopczynski/2010a	Kopczynski, Dominik. Datenreduktion und Merkmalsextraktion bei Ionen-Mobilitäts-Spektrometrie-Messungen. TU Dortmund University, 2010.
Baumbach/2009a	J. I. Baumbach. Ion Mobility Spectrometry coupled with Multi-Capillary Columns for Metabolic Profiling of Human Breath. In J. Breath Research, Vol. 3, pages Article 034001 (16pp), 2009.
Bunkowski/etal/2009a	A. Bunkowski and B. B\"odeker and S. Bader and M. Westhoff and P. Litterst and J. I. Baumbach. Signals in human breath related to Sarcoidosis. Results of a feasibility study using MCC/IMS. In Intern. J. for Ion Mobility Spectrometry, Vol. 12, No. 2, pages 73--79, 2009.
Hariharan/etal/2009a	Hariharan, C.B. and Baumbach, J.I. and Vautz, W.. Empirical Prediction of Reduced Ion Mobilities of Secondary Alcohols. In Int. J. Ion Mobility Spectrom., Vol. 12, pages 59--63, 2009.
Vautz/etal/2009a	Vautz, W. and Bödeker, B. and Baumbach, J.I. and Bader, S. and Westhoff, M. and Perl, T.. An Implementable Approach to Obtain Reproducible Reduced Ion Mobility. In Int. J. Ion Mobility Spectrom., Vol. 12, pages 47-57, 2009.
Westhoff/etal/2009a	M. Westhoff and P. Litterst and L. Freitag and W. Urfer and S. Bader and J.I. Baumbach. Ion mobility spectrometry for the detection of volatile organic compounds in exhaled breath of patients with lung cancer: results of a pilot study. In Thorax, Vol. 64, pages 744-748, 2009.
Bader/etal/2008a	Bader, S. and Urfer, W. and Baumbach, J.I.. Preprocessing of Ion Mobility Spectra by Lognormal Detailing and Wavelet Transform. In Intern. J. for Ion Mobility Spectrometry, Vol. 11, pages 43--49, 2008.
Boedeker/etal/2008a	B. B\"odeker and W. Vautz and J. I. Baumbach. Peak comparison in MCC/IMS-data: Searching for potential biomarkers in human breath data. In International Journal for Ion Mobility Spectrometry, Vol. 11, pages 89--93, 2008.
Baumbach/etal/2007a	Jan Baumbach and Alexander Bunkowski and Sita Lange and Timm Oberwahrenbrock and Nils Kleinbölting and Sven Rahmann and Jörg Ingo Baumbach. IMS2 -- An integrated medical software system for early lung cancer detection using ion mobility spectrometry data of human breath. In Journal of Integrative Bioinformatics, Vol. 4, pages Article 75, 2007.
Siederdissen/etal/2007a	Christian H\"oner zu Siederdissen and Susanne Ragg and Sven Rahmann. Discovering biomarkers for myocardial infarction from SELDI-TOF spectra. In R. Decker and H.-J. Lenz (editors), Advances in Data Analysis --- Proceedings of the 30th Annual Conference of the Gesellschaft f\"ur Klassifikation e.V., pages 569--576, Springer, 2007.
Schliep/Rahmann/2006a	Alexander Schliep and Sven Rahmann. Decoding non-unique oligonucleotide hybridization experiments of targets related by a phylogenetic tree. In Bioinformatics, Vol. 22, No. 14, pages e424--e430, 2006.