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.