The data acquisition was controlled by the SampleControl software, which could drive both the mass spectrometer and the HPLC devices (pump and autosampler). This programme generates a logfile with time and sample information, which was used for data processing. After sample injection, mass spectra were acquired for at least one minute. Each sample run was preceded by a one minute equilibrium run to assure that no interference between adjacent samples occured. The data acquired was converted to mass spectra, whereby no peak detection on the overall ion current was performed. Thus, the mass spectrum obtained was the average of the whole sample run. Omitting peak detection increased the reproducibility of the method, as manual detection would introduce a higher variation of the signal intensities. Furthermore, the abdication of peak detection facilitates automation. The spectra obtained were subsequently processed to generate time-intensity data for each compound monitored. This was performed by the kassandra script (see below).