computational metabolomics

Similarly to the rise of genomics, metabolomics now demands a broad array of informatics tools:

  • Data management, LIMS
  • Feature extraction and quantification
  • Chemometrics, clustering, classification
  • Feature level statistics, similar to transcriptomics
  • Metabolic pathways and networks (statistical approaches)
  • Metabolic modeling, flux balance, ODEs
  • Systems biology, integration with other data types
  • Domain applications, clinical, environmental, etc.
  • Problem of unknowns, annotation, data mining
  • Metabolome informatics: database, alignment, browser, visualization...