Computational Quantification of Peptides from LC-MS Data

Liquid chromatography coupled to mass spectrometry (LC-MS) has become a major tool for the study of biological processes. High-throughput LC-MS experiments are frequently conducted in modern laboratories, generating an enormous amount of data per day. A manual inspection is therefore no longer a feasible task. Consequently, there is a need for computational tools that can rapidly provide information about mass, elution time, and abundance of the compounds in a LC-MS sample. We present an algorithm for the detection and quantification of peptides in LC-MS data. Our approach is flexible and independent of the MS technology in use. It is based on a combination of the sweep line paradigm with a novel wavelet function tailored to detect isotopic patterns of peptides. We propose a simple voting schema to use the redundant information in consecutive scans for an accurate determination of monoisotopic masses and charge states. By explicitly modeling the instrument inaccuracy, we are also able...

• Type: Journal
• Year: 2008
• Where: JCB
• Authors: Ole Schulz-Trieglaff, Rene Hussong, Clemens Gröpl, Andreas Leinenbach, Andreas Hildebrandt, Christian G. Huber, Knut Reinert
• Keywords: Data Sets, JCB 2008, Mass, Sweep Line Paradigm