Journal
ANALYTICAL CHEMISTRY
Volume 88, Issue 10, Pages 5179-5188Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.analchem.6b00188
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Funding
- Federation pour la Recherche Medicale
- Societe Francaise d'Anesthesie et Reanimation
- Academie Nationale de Medecine
- Association de Neonatologie de Port-Royal
- City of Lyon
- Imperial College Stratified Medicine Graduate Training Programme in Systems Medicine and Spectroscopic Profiling (STRATiGRAD)
- EU COSMOS project [312941]
- EU PhenoMeNal project [654241]
- Home Office [780-TETRA]
- National Institute for Health Research (NIHR)
- Imperial College Healthcare NHS Trust (ICHNT)
- Imperial College Biomedical Research Centre (BRC)
- MRC-PHE Centre for Environment and Health
- BRC
- NIHR Health Protection Research Unit
- Medical Research Council
- NIHR [MC_PC_12025]
- MRC [MR/L01341X/1, MC_PC_12025] Funding Source: UKRI
- Medical Research Council [MR/L01341X/1, MC_PC_12025] Funding Source: researchfish
- National Institute for Health Research [NF-SI-0611-10136] Funding Source: researchfish
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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 Q(Y)(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.
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