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Metabolites 2012, 2(4), 733-755; doi:10.3390/metabo2040733
Review

Computational Methods for Metabolomic Data Analysis of Ion Mobility Spectrometry Data—Reviewing the State of the Art

1,2,* , 1,2, 1,2, 3, 3, 3 and 1,2,4,*
Received: 8 August 2012; in revised form: 24 September 2012 / Accepted: 25 September 2012 / Published: 16 October 2012
(This article belongs to the Special Issue Metabolism and Systems Biology)
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Abstract: Ion mobility spectrometry combined with multi-capillary columns (MCC/IMS) is a well known technology for detecting volatile organic compounds (VOCs). We may utilize MCC/IMS for scanning human exhaled air, bacterial colonies or cell lines, for example. Thereby we gain information about the human health status or infection threats. We may further study the metabolic response of living cells to external perturbations. The instrument is comparably cheap, robust and easy to use in every day practice. However, the potential of the MCC/IMS methodology depends on the successful application of computational approaches for analyzing the huge amount of emerging data sets. Here, we will review the state of the art and highlight existing challenges. First, we address methods for raw data handling, data storage and visualization. Afterwards we will introduce de-noising, peak picking and other pre-processing approaches. We will discuss statistical methods for analyzing correlations between peaks and diseases or medical treatment. Finally, we study up-to-date machine learning techniques for identifying robust biomarker molecules that allow classifying patients into healthy and diseased groups. We conclude that MCC/IMS coupled with sophisticated computational methods has the potential to successfully address a broad range of biomedical questions. While we can solve most of the data pre-processing steps satisfactorily, some computational challenges with statistical learning and model validation remain.
Keywords: ion mobility spectrometry; clinical diagnostics; peak detection; statistics; statistical learning methods; metabolomics; volatile organic compounds ion mobility spectrometry; clinical diagnostics; peak detection; statistics; statistical learning methods; metabolomics; volatile organic compounds
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Hauschild, A.-C.; Schneider, T.; Pauling, J.; Rupp, K.; Jang, M.; Baumbach, J.I.; Baumbach, J. Computational Methods for Metabolomic Data Analysis of Ion Mobility Spectrometry Data—Reviewing the State of the Art. Metabolites 2012, 2, 733-755.

AMA Style

Hauschild A-C, Schneider T, Pauling J, Rupp K, Jang M, Baumbach JI, Baumbach J. Computational Methods for Metabolomic Data Analysis of Ion Mobility Spectrometry Data—Reviewing the State of the Art. Metabolites. 2012; 2(4):733-755.

Chicago/Turabian Style

Hauschild, Anne-Christin; Schneider, Till; Pauling, Josch; Rupp, Kathrin; Jang, Mi; Baumbach, Jörg I.; Baumbach, Jan. 2012. "Computational Methods for Metabolomic Data Analysis of Ion Mobility Spectrometry Data—Reviewing the State of the Art." Metabolites 2, no. 4: 733-755.



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