Automatic check for mass shifts

[Mailaender]

According to the Bruker Biotyper database creation procedures mass spectra of the same technical replicate have to adhere to the following specifications:

mass range	max. allowed difference of masses [Da]	max. allowed deviation (500 ppm)
3000-4000	1.47	339.79
4000-5000	2.17	230.73
5000-6000	2.74	182.55
6000-7000	3.13	319.28
7000-8000	3.58	418.59
8000-9000	4.05	247.16
9000-10000	4.69	426.80
10000-11000	5.21	286.66

Measurement is done from the highest part of the peak in flexAnalysis. Doing this manually with Microsoft Excel is tedious and screams for automation or at least a nice visualization, which highlights differences of masses in a table or even better the selected peak with color.