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Python package for the high-throughput nontargeted metabolite fingerprinting of nominal mass direct injection mass spectrometry directly from mzML files.


  • Loading mass spectrometry files from mzML.
    • Support for polarity switching.
    • MAD-estimated infusion profiling.
  • Assay-wide outlier spectrum detection.
  • Spurious peak elimination.
  • Spectrum export for direct dissemination using Metaboanalyst.
  • Spectral binning.
  • Value imputation.
  • Spectral normalisation.
    • including TIC, median, mean…
  • Spectral transformation.
    • including log10, cube, nlog, log2, glog, sqrt, ihs…
  • Export to array for statistical analysis in Metaboanalyst.


Indices and tables