Hoffmann, Nils: Computational methods for high-throughput metabolomics. 2014
Inhalt
- Preface
- 1 Introduction
- 2 Background
- 2.1 Metabolomics
- 2.2 Chromatography
- 2.3 Mass Spectrometry
- 2.4 Hyphenated Methods
- 2.5 Terminology for Data acquired with Hyphenated Methods
- 2.6 A Typical Workflow for a Metabolomics Experiment
- 3 Methods for GC-MS Data Analysis
- 3.1 Frameworks for GC-MS Analysis
- 3.2 Multiple Alignment of GC-MS Chromatograms
- 3.3 BiPACE
- 3.4 CeMAPP-DTW
- 3.5 Results
- 3.6 Discussion
- 3.7 Conclusions
- 4 Methods for GC×GC-MS Data Analysis
- 4.1 Frameworks for GC×GC-MS Analysis
- 4.2 Peak Finding
- 4.3 Peak Alignment for GC×GC-MS
- 4.4 Results and Discussion
- 4.5 Conclusions
- 5 Maltcms
- 6 Maui
- 6.1 Background
- 6.2 Project Model
- 6.3 Data Import and Export
- 6.4 Visualization
- 6.5 Data Processing
- 6.6 Statistical Evaluation
- 6.7 Peak Identification
- 7 Summary and Outlook
- Bibliography
- Acronyms
- A Application Examples
- A.1 GC-MS
- A.2 GCxGC-MS
- A.3 Analytical Pyrolysis using GC-FID
- A.4 Extension of Maui for Custom GC-MS Analysis
- B Supplementary Material for BiPACE and CeMAPP-DTW
- C Supplementary Material for BiPACE 2D
- C.1 Comparison of GMA and MGMA Reference Alignments
- C.2 mSPA Dataset I Evaluation Results
- C.3 mSPA Dataset II Evaluation Results
- C.4 SWPA Dataset I Evaluation Results
- C.5 chlamy Dataset I Evaluation Results
- C.6 Parameter Selection for BiPACE 2D
- C.7 Discussion of Pairwise Alignment vs. Row Wise Multiple Alignment Evaluation