Alignment of capillary electrophoresis–mass spectrometry datasets using accurate mass information

Nevedomskaya, Ekaterina; Derks, Rico; Deelder, André M.; Mayboroda, Oleg A.; Palmblad, Magnus
December 2009
Analytical & Bioanalytical Chemistry;Dec2009, Vol. 395 Issue 8, p2527
Academic Journal
Capillary electrophoresis–mass spectrometry (CE–MS) is a powerful technique for the analysis of small soluble compounds in biological fluids. A major drawback of CE is the poor migration time reproducibility, which makes it difficult to combine data from different experiments and correctly assign compounds. A number of alignment algorithms have been developed but not all of them can cope with large and irregular time shifts between CE–MS runs. Here we present a genetic algorithm designed for alignment of CE–MS data using accurate mass information. The utility of the algorithm was demonstrated on real data, and the results were compared with one of the existing packages. The new algorithm showed a significant reduction of elution time variation in the aligned datasets. The importance of mass accuracy for the performance of the algorithm was also demonstrated by comparing alignments of datasets from a standard time-of-flight (TOF) instrument with those from the new ultrahigh resolution TOF maXis (Bruker Daltonics).


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