=============================== smartPeak

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fast and intelligent processing of GC and LC MS data, and HPLC data. Supported workflows include the following:

1. metabolomic- and proteomic-based absolute quantitation by SIM, MRM, DDA, DIA, or full scan.
2. targeted isotopomer extraction for fluxomics by SIM, MRM, DDA, DIA, or full scan.

• Free software: MIT License
• Documentation: https://smartPeak.readthedocs.io.

Features

• Automated peak picking and peak selection

  • Advanced peak smoothing and picking
  • User defined thresholds for peak filtering
  • Multi-stage, adaptive optimization algorithm for peak selection

• External calibration curve application

  • Back calculation of sample concentration with or without IS

• Automated calibration curve fitting

  • Outlier detection with bias and R-squared optimization
  • User defined calibration model and acceptance criteria

• Advanced peak integration and baseline detection models

  • Trapezoid, simpson, and gaussian-based peak integration
  • multiple baseline definitions

• Flexible, user-defined peak, run, or batch quality control reporting

  • Peak QCs: Tailing, shouldering, points across the peak, l/ulod, l/uloq, ion ratio, etc.,
  • Run QCs: Resolution between isomers
  • Batch QCs: %RSD between QCs, %carryover, SST, etc.,

Credits

This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.

.. Cookiecutter: https://github.com/audreyr/cookiecutter .. audreyr/cookiecutter-pypackage: https://github.com/audreyr/cookiecutter-pypackage