Quantification in untargeted mass spectrometry-based metabolomics

Leiden Repository

Quantification in untargeted mass spectrometry-based metabolomics

Title: Quantification in untargeted mass spectrometry-based metabolomics
Author: Kloet, Frans Meindert van der
Publisher: Leiden Academic Centre for Drug Research (LACDR), Faculty of Science, Leiden University
Issue Date: 2014-05-21
Keywords: Metabolomics
High resolution mass spectrometry
Automated Integration
Abstract: The aim of this thesis was to develop concepts and methods to extract qualitative and quantitative information about metabolites from untargeted mass spectrometric data of biological samples. Several typical challenges in data handling were addressed that prevent a straightforward interpretation (data analysis) of the data acquired with different types of mass spectrometric-based metabolomics methods (GC-MS, LC-MS, CE-MS or DI-MS) methods. The critical parameters causing variation in quantitative results were identified and studied at different stages in the metabolomics workflow such as data acquisition, data pre-processing and data analysis. Different methods and concepts were developed to address these and to improve the quantitation of metabolites and the comparison between metabolite data in different samples of the same study measured at different moments or between studies. The methods developed focused on improved normalization, data pre-processing of untargeted analysis and data pre-processing of high resolution direct infusion mass spectrometry data. Furthermore it was demonstrated that even for metabolomic studies with few samples cross-validation of multivariate models can be very time consuming and parallel implementation on a (large) cluster of computers is the way to make such computations feasible
Description: Promotor: T. Hankemeier, C0-promotor: T.H. Reijmers
With summary in Dutch
Citation: Kloet, F.M. van der, 2014, Doctoral thesis, Leiden University
ISBN: 9789074538824
Handle: http://hdl.handle.net/1887/25808

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application/pdf Chapter 1 Introduction 1.303Mb View/Open
application/pdf Chapter 2 317.0Kb View/Open
application/pdf Chapter 3 225.9Kb View/Open
application/pdf Chapter 3 supp 244.3Kb View/Open
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application/pdf Chapter 6 Summary and future perspectives 121.3Kb View/Open
application/pdf Chapter 7 Bibliography 155.4Kb View/Open
application/pdf Chapter 8 Summary in Dutch 98.98Kb View/Open
application/pdf Chapter 9 Acknowledgements 93.63Kb View/Open
application/pdf Chapter 10 Curriculum Vitae 93.77Kb View/Open
application/pdf Chapter 11 Publication list 112.6Kb View/Open
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