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Bioinformatics Advance Access published online on September 8, 2005

Bioinformatics, doi:10.1093/bioinformatics/bti660
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© The Author (2005). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oxfordjournals.org
Received April 13, 2005
Revised August 1, 2005
Accepted September 1, 2005

Article

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

Xiang Zhang 1*, John M. Asara 2, Jiri Adamec 1, Mourad Ouzzani 3, and Ahmed K. Elmagarmid 3

1 Bindley Bioscience Center, Purdue University, West Lafayette, IN
2 Beth Israel Deaconess Medical Center, Boston, MA
3 Department of Computer Science, Purdue University, West Lafayette, IN

* To whom correspondence should be addressed.
Xiang Zhang, E-mail: zhang100{at}purdue.edu


   Abstract

Motivation: 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.

Results: 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.

Availability: Xalign software is available upon request from the author.


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