Kassandra3.1is a self-developed perl script to process the mass spectra obtained.
The script uses the raw data files and the
SampleControl logfile to generate `plotfiles' with time
dependent intensity data for each compound. After having analysed the
logfile, kassandra distributes the raw data files according to
the experiment they belong to - as indicated by the sample name in
the acquisition software. Thereafter, the files are processed to
determine the signal intensity for each compound required. This is
performed by a simple peak searching algorithm, which finds the highest
signal within a predefined mass range. The intensities obtained are
subsequently transformed into relative intensities by calculating the
ratio of a single compound intensity with the total intensity of all
compounds monitored. These data were written into the `plotfiles'
described above. The time information is obtained from the logfile,
whereupon the start of the first equilibrium run is set to
. These plotfiles were further processed using self-developed
scripts to obtain concentration information.