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General Data Analysis Issues and Approaches in Metabolomics Bruce S. Kristal, Ph.D. Department of Neurosurgery, Brigham and Women’s Hospital Department of Surgery, Harvard Medical School (Pending) Secretary, Metabolomics Society …the statistician’s task, in fact, is limited to the extraction of the whole of the available information on any particular issue. R.A. Fisher Working Definitions Statistics: What is the probability that what was observed occurred by chance? Informatics What was observed? How much information is enough? How much information is enough? How much information is enough? Given experience, what can we know about unknowns Probably Happy Pattern Recognition Megavariate Analysis Clustering Principal components Pattern recognition What is Multi-/Megavariate Analysis? Simplifying large data sets for human consideration Clustering and Principal Components Pattern Recognition: Classifying unknowns into previously defined groups What is Multi-/Megavariate Analysis? Data-mining How many customers who buy pretzels also buy potato chips? Estimation and prediction Multivariate regression Which variables are most important? Mathematical modeling Outlier diagnostics Enables data-driven approaches Why do it? Informatics in Metabolomics Practicality important – not theory Multivariate Analysis is Easy But… Art – Not Science Multiple Approaches Mathematical robustness Megavariate analysis is not word processing Different algorithms see different things! Different answers can be both right, or both wrong Multivariate Analysis can be easy – or too easy …the statistician’s task, in fact, is limited to the extraction of the whole of the available information on any particular issue. R.A. Fisher “THE” Problem: Overfitting Beware the power of today’s tools PLS-DA/O-PLS GAs/GPs, neural nets, machine learning Try to understand your tools At least conceptually PCA and selective reporting choosing components is not objectiv