Conference Program - ABRF 2011 - Association of Biomolecular ...

SW2: An Introduction to Metabolomics8:00 am – 4:30 pm Level 2, Grand Oaks Ballroom SOrganizer: William R. Wikoff, University of California DavisPresenters: William R. Wikoff, University of California Davis, and Pavel Aronov, Stanford UniversityWorkshop Description: Metabolomics can be defined as the systems-level investigation of small molecules and metabolites inbiological cells, tissues, and organisms. The course will provide the scientist with an overview of the field, with an emphasis on practical,mass spectrometry-based approaches, presented in a clear scientific framework. The entire process of metabolomics, from studydesign, sample preparation and extraction, chromatography, mass spectrometry, data processing and analysis will be presented.Topics will include: types of detectors and their relative merits for specific metabolomics applications, including quadrupole, triplequad, ion trap, TOF, QTOF, and FT-ICR. Ionization sources. Application of LCMS and GCMS, including a comparison of observablecompounds in these techniques. Brief coverage of specialized instruments: GC-QQQ, GC-TOF, chemical ionization. Methods forsample extraction. Targeted versus untargeted methods. Peak integration, data alignment, and software. Data analysis approaches willbe discussed, including uni- and multi-variate statistics, with an emphasis on selecting straightforward approaches appropriate for agiven problem. Basic statistics for metabolomics: types of t-tests, multiple testing correction, False Discovery Rate, basic multivariatemethods. Approaches to biomarker discovery; metabolomics in drug discovery. Review and discussion of selected publications fromthe literature (case studies). Some familiarity with mass spectrometry and analytical chemistry is preferred, but background will beprovided.Workshop AgendaSatellite EducationalWorkshops7:00 am – 6:00 pm Registration Open — Level 2, Ballroom Level Registration Desk7:00 am – 8:00 am Continental Breakfast — Level 2, Grand Oaks Ballroom P/Q8:00 am – 8:30 am Introduction and Overview with Historical BackgroundPresenter: William Wikoff, University of California Davis8:30 am – 10:00 am Instrumentation for Metabolomics: Mass Spectrometry, Mass Analyzers, Resolution and Mass Accuracy.GC/MS: Separation, Mass Spec, and LibrariesPresenter: Pavel Aronov, Stanford University10:00 am – 10:30 am Morning Refreshment Break — Level 2, Grand Oaks Ballroom P/Q10:30 am – 12:00 pm Sample Preparation: Liquid Chromatography, Columns and MethodsPresenter: William Wikoff, University of California Davis12:00 pm – 1:00 pm Lunch — Level 2, Grand Oaks Ballroom P/Q1:00 pm – 2:00 pm Data Processing: MZmine, XCMS, Databases. Compound IdentificationPresenter: Pavel Aronov, Stanford University2:00 pm – 2:30 pm Statistics Part IPresenter: William Wikoff, University of California Davis2:30 pm – 3:00 pm Afternoon Refreshment Break — Level 2, Grand Oaks Ballroom P/Q3:00 pm – 3:30 pm Statistics Part IIPresenter: William Wikoff, University of California Davis3:30 pm – 4:30 pm Metabolomics Case Studies, Summary and DiscussionPresenter: William Wikoff, University of California Davis30 • ABRF 2011 — Technologies to Enable Personalized Medicine