Welcome to the gcmstools documentation.

Table of Contents

• Getting started
• Installation
  • Python
  • gcmstools
• Basic Setup
  • The processing environment
  • Sample Data
• GCMS Filetypes
  • AIA Files
  • Simple plotting
  • Working with multiple data sets
• Referencing and Fitting
  • Reference Files
  • Non-negative Least Squares
• Data Storage
  • About GcmsStore Implementation
  • Create/Open the Container
  • Closing the File
  • Recompressing the HDF File
  • Adding Data
  • Viewing the File List
  • Extracting Stored Data
  • Stored Data Tables
• Calibration and Concentration Determination
  • Calibration Object
  • Calibration Information File
  • Generate Calibration Curves
  • Determine Sample Concentrations
• Isotopic Distribution Analysis
• Batch Processing
  • Complete Processing Command
• Appendix A: Running Code Samples
  • Using the Command Line
  • IPython
  • Working with Text Files
• Appendix B
  • Full Manual Processing Example
  • Extracting Calibration Tables to Excel
  • Plotting a Mass Spectrum
  • Plotting Data and Reference MS
  • Plotting Data and Fitted MS