metaXCMS: second-order analysis of untargeted metabolomics data.

  title={metaXCMS: second-order analysis of untargeted metabolomics data.},
  author={Ralf Tautenhahn and Gary J. Patti and Ewa Kalisiak and Takashi Miyamoto and Manuela Schmidt and Fang Yin Lo and Joshua K. McBee and Nitin S. Baliga and Gary Siuzdak},
  journal={Analytical chemistry},
  volume={83 3},
Mass spectrometry-based untargeted metabolomics often results in the observation of hundreds to thousands of features that are differentially regulated between sample classes. A major challenge in interpreting the data is distinguishing metabolites that are causally associated with the phenotype of interest from those that are unrelated but altered in downstream pathways as an effect. To facilitate this distinction, here we describe new software called metaXCMS for performing second-order… CONTINUE READING
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