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Untargeted metabolomics

Untargeted metabolomics

This is a complete data processing workflow for untargeted metabolomics.

The workflow consists of the following steps:

  1. Raw data reading: Import raw MS data files in mzML or mzXML format.

  2. Feature detection: Detect peaks in the raw MS data.

  3. Feature segmentation: Resolve partially overlapping peaks for isomer recognition.

  4. Feature grouping: Group isotopes, adducts, and in-source fragments.

  5. Feature alignment: Align detected features across multiple samples to account for m/z and retention time variations.

  6. Feature annotation: Conventional identity search and advanced fuzzy search.

  7. Statistical analysis: Compare sample groups.