Data pre-processing in liquid chromatography-mass spectrometry-based proteomics.

Zhang, Xiang; Asara, John M; Adamec, Jiri; Ouzzani, Mourad; Elmagarmid, Ahmed K · Bioinformatics · 2005

Level V

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Abstract

In a liquid chromatography-mass spectrometry (LC-MS)-based expressional proteomics, multiple samples from different groups are analyzed in parallel. It is necessary to develop a data mining system to perform peak quantification, peak alignment and data quality assurance. We have developed an algorithm for spectrum deconvolution. A two-step alignment algorithm is proposed for recognizing peaks generated by the same peptide but detected in different samples. The quality of LC-MS data is evaluated using statistical tests and alignment quality tests. Xalign software is available upon request from the author.

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