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Anal Bioanal Chem. 2009 Dec;395(8):2527-33. doi: 10.1007/s00216-009-3166-1. Epub 2009 Oct 14.

Alignment of capillary electrophoresis-mass spectrometry datasets using accurate mass information.

Author information

1
Biomolecular Mass Spectrometry Unit, Department of Parasitology, Leiden University Medical Center, 2300 RC, Leiden, Netherlands. e.nevedomskaya@lumc.nl

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).

PMID:
19826795
DOI:
10.1007/s00216-009-3166-1
[Indexed for MEDLINE]

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