Large-scale Computational and Empirical Annotation of the Medicago truncatula Metabolome
Dr. Lloyd W. Sumner
Wednesday, June 25, 2014
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Chapters
Introduction
Outline
Legumes (Fabaceae)
Medicago truncatula (a model legume)
Medicago is a rich source of natural products
Integrated Functional Genomics & Systems Biology
Chemical Annotation is the #1 Challenge of Metabolomics
Metabolomics: Advancing the Scientific Promise to Better Understand Plant Specialized Metabolism for a Low-Carbon Society
NSF Project Description & Goals
Chemical Complexity of the Metabolome
Noble’s Metabolomics Experimental Workflow
GC/MS Metabolite Profiling
Quantification Using Selected ion Peak Extraction & Integration
Polar Fraction
Computational & Empirical Strategies
Chemical Profiling by GC-HRT
Chemical Profiling by HR GCMS
GC-HRT of M. truncatula
EI-CI Comparison for large metabolites
Computational Tools for ID
Database Search
Example: AMDIS & NIST Library
MS Spectral Networking
Spectral Networking
Increased Coverage using Ultra High Pressure Liquid Chromatography (UPLC) TofMS
Computational Identification Strategies – ASCA Toolbox
Computational Metabolite Annotation
A snapshot of batch query in ASCA
UHPLC-UV-MS-SPE-NMR
UHPLC-MS-SPE-NMR
2 x 10 mm SPE Cartridges and Tray
1.7mm i.d. NMR Tubes and Tray
SPE Recovery of Compounds
Systematic identification
Comparison of Authentic Glycosylated Medicagenic Acid Standard
Metabolite Without Standard
Summary
Acknowledgements
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