Power Analysis and Sample Size Determination in Metabolic Phenotyping

Estimation of statistical power and sample size is a key aspect of experimental design. However, in metabolic phenotyping, there is currently no accepted approach for these tasks, in large part due to the unknown nature of the expected effect. In such hypothesis free science, neither the number or c...

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Vydané v:Analytical chemistry (Washington) Ročník 88; číslo 10; s. 5179 - 5188
Hlavní autori: Blaise, Benjamin J, Correia, Gonçalo, Tin, Adrienne, Young, J Hunter, Vergnaud, Anne-Claire, Lewis, Matthew, Pearce, Jake T M, Elliott, Paul, Nicholson, Jeremy K, Holmes, Elaine, Ebbels, Timothy M D
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: United States 17.05.2016
Predmet:
Animals
Caenorhabditis elegans
Datasets as Topic - statistics & numerical data
Humans
Metabolome
Metabolomics - statistics & numerical data
Models, Statistical
Multivariate Analysis
Preliminary Data
Sample Size
ISSN:1520-6882
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Shrnutí:Estimation of statistical power and sample size is a key aspect of experimental design. However, in metabolic phenotyping, there is currently no accepted approach for these tasks, in large part due to the unknown nature of the expected effect. In such hypothesis free science, neither the number or class of important analytes nor the effect size are known a priori. We introduce a new approach, based on multivariate simulation, which deals effectively with the highly correlated structure and high-dimensionality of metabolic phenotyping data. First, a large data set is simulated based on the characteristics of a pilot study investigating a given biomedical issue. An effect of a given size, corresponding either to a discrete (classification) or continuous (regression) outcome is then added. Different sample sizes are modeled by randomly selecting data sets of various sizes from the simulated data. We investigate different methods for effect detection, including univariate and multivariate techniques. Our framework allows us to investigate the complex relationship between sample size, power, and effect size for real multivariate data sets. For instance, we demonstrate for an example pilot data set that certain features achieve a power of 0.8 for a sample size of 20 samples or that a cross-validated predictivity QY(2) of 0.8 is reached with an effect size of 0.2 and 200 samples. We exemplify the approach for both nuclear magnetic resonance and liquid chromatography-mass spectrometry data from humans and the model organism C. elegans.
Bibliografia:ObjectType-Article-1
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content type line 23
ISSN:1520-6882
DOI:10.1021/acs.analchem.6b00188