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gcmstools - Basic GCMS File Import and Fitting

This library serves two roles: 1) to provide a class to read standard GCMS data files, and 2) to fit the data using various fitting routines. The usage and installation of this package is outlined in the online user guide, which is also available as a pdf.

Currently, this package implements the following:

File Imports

  • AIA (CDF) files

Fitting Routines

  • Non-negative least squares (nnls) fitting

Isotopic Analysis

  • Analyze the distribution of isotopes (for isotopic labeling experiments)

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Basic GCMS File Import and Fitting

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