Computational Methods for Metabolomic Data Analysis of Ion Mobility Spectrometry Data—Reviewing the State of the Art
نویسندگان
چکیده
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.
منابع مشابه
Application of Ion Mobility Spectrometry for Determination of Morphine in Human Urine
In this study, a rapid, simple and sensitive ion mobility spectrometry (IMS) method with corona discharge as ionization source was described for the morphine determination in human urine. Morphine was extracted and purified from urine samples using solid phase extraction procedure with C18 column. It can offer the clean extracts which no extra peaks were observed in IMS. Under operating experim...
متن کاملDETECTION AND MEASUREMENT OF ACETONE IN THE BREATH OF DIABETICS BY ION MOBILITY SPECTROMETRY METHOD
Background: The ion mobility spectrometry (IMS) is an analytical technique that is widely used due to its high sensitivity and speed for the detection of ionized molecules in gas phase and under atmospheric pressure. Breath analysis is a new method for obtaining information about person's clinical conditions that is considered by researchers. Human exhaled air contains a variety of components s...
متن کاملChemometrics for ion mobility spectrometry data: recent advances and future prospects.
Historically, advances in the field of ion mobility spectrometry have been hindered by the variation in measured signals between instruments developed by different research laboratories or manufacturers. This has triggered the development and application of chemometric techniques able to reveal and analyze precious information content of ion mobility spectra. Recent advances in multidimensional...
متن کاملMetabolomic strategies for the identification of new enzyme functions and metabolic pathways
Recent technological advances in accurate mass spectrometry and data analysis have revolutionized metabolomics experimentation. Activity-based and global metabolomic profiling methods allow simultaneous and rapid screening of hundreds of metabolites from a variety of chemical classes, making them useful tools for the discovery of novel enzymatic activities and metabolic pathways. By using the m...
متن کاملAnalytical Methods in Untargeted Metabolomics: State of the Art in 2015
Metabolomics comprises the methods and techniques that are used to measure the small molecule composition of biofluids and tissues, and is actually one of the most rapidly evolving research fields. The determination of the metabolomic profile - the metabolome - has multiple applications in many biological sciences, including the developing of new diagnostic tools in medicine. Recent technologic...
متن کامل