Alignment of capillary electrophoresis–mass spectrometry datasets using accurate mass information |
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Authors: | Ekaterina Nevedomskaya Rico Derks André M Deelder Oleg A Mayboroda Magnus Palmblad |
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Institution: | (1) Biomolecular Mass Spectrometry Unit, Department of Parasitology, Leiden University Medical Center, 2300 RC Leiden, Netherlands |
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Abstract: | 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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