Data integration workflow for the systematic classification of unknown metabolites.

<p>We combine high-throughput metabolomics and genotyping data in Gaussian graphical models (GGMs) <a href="http://www.plosgenetics.org/article/info:doi/10.1371/journal.pgen.1003005#pgen.1003005-Krumsiek1" target="_blank">[21]</a> and in genome-wide association studies (GWAS) <a href="http://www.plosgenetics.org/article/info:doi/10.1371/journal.pgen.1003005#pgen.1003005-Suhre2" target="_blank">[5]</a> in order to produce testable predictions of the unknown metabolites' identities. These hypotheses are then subject to experimental verification by mass-spectrometry. Six such cases have been fully worked through and are presented in <a href="http://www.plosgenetics.org/article/info:doi/10.1371/journal.pgen.1003005#pgen-1003005-t003" target="_blank">Table 3</a>.