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:
- AIA (CDF) files
- Non-negative least squares (nnls) fitting
- Analyze the distribution of isotopes (for isotopic labeling experiments)