Abstract
The generation of large metabolomic data sets has created a high demand for software that can fit statistical models to one-metabolite-at-a-time on hundreds of metabolites. We provide the %polynova_2way macro in SAS to identify metabolites differentially expressed in study designs with a two-way factorial treatment and hierarchical design structure. For each metabolite, the macro calculates the least squares means using a linear mixed model with fixed and random effects, runs a 2-way ANOVA, corrects the P-values for the number of metabolites using the false discovery rate or Bonferroni procedure, and calculate the P-value for the least squares mean differences for each metabolite. Finally, the %polynova_2way macro outputs a table in excel format that combines all the results to facilitate the identification of significant metabolites for each factor. The macro code is freely available in the Supporting Information.
Highlights
Metabolomics is the broad scale analysis of compounds involved in metabolism, primarily utilizing liquid and gas chromatography mass spectrometry, and nuclear magnetic resonance [1]
This is true for untargeted metabolomics which typically attempt to analyze as many metabolites as possible to produce peak area or peak height data [2] that is often not calibrated by standards
Before a model fitting to one-metabolite-at-a-time can be implemented with our %polynova_2way macro, data must be analyzed with multivariate statistics using software such as R prcomp() function [8], MetaboAnalyst or Primer-E (v.7; Primer-E Ltd., Plymouth, UK), as previously described [7]
Summary
Metabolomics is the broad scale analysis of compounds involved in metabolism, primarily utilizing liquid and gas chromatography mass spectrometry, and nuclear magnetic resonance [1]. Before a model fitting to one-metabolite-at-a-time can be implemented with our %polynova_2way macro, data must be analyzed with multivariate statistics using software such as R prcomp() function [8], MetaboAnalyst or Primer-E (v.7; Primer-E Ltd., Plymouth, UK), as previously described [7].
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