Liguid chromatography – Mass
spectrometery evaulation based on probalistic theory
1Jan Urban, 1,2Jan Vaněk, 1Jiří
Soukup and 1Dalibor Štys
1Institute of Physical Biology, University of South
Bohemia, Academic and University Center, Zámek 136, 373 33 Nové Hrady, Czech
Republic
2 Department of Cybernetics, West Bohemia University,
Pilsen, 301 00 Czech Republic
Mass
spectrometers are sophisticated, fine instruments which are essential in many
applications. However, their results are usually interpreted in a rather
primitive way, without knowing the errors of the results we get. We divide the
output of the LC-MS into three parts: (a) useful output, (b) random noise (c)
systemic noise of the instrument related to the particular experiment. The
characteristics of the systemic noise change in time and depend on the analyzed
substance. This allows us to quantify the probability of error and, at the same
time, retrieve some peaks which get lost in the noise when using the existing
methods. There are no user-defined parameters. Our software tool automatically
evaluates the given instrument, detects compounds and calculates the
probability of individual peaks.
The
software automatically evaluates the given instrument, detects peaks, and
calculates the probability of error for individual peaks. There are no
artificial, user-defined parameters. The program not only quantifies the
accuracy of the interpretation, but it also detects many peaks which, using the
existing methods, are not distinguished from the noise.