Processing methods for differential analysis of LC/MS profile data

Background: Liquid chromatography coupled to mass spectrometry (LC/MS) has been widely used in proteomics and metabolomics research. In this context, the technology has been increasingly used for differential profiling, i.e. broad screening of biomolecular components across multiple samples in order to elucidate the observed phenotypes and discover biomarkers. One of the major challenges in this domain remains development of better solutions for processing of LC/ MS data. Results: We present a software package MZmine that enables differential LC/MS analysis of metabolomics data. This software is a toolbox containing methods for all data processing stages preceding differential analysis: spectral filtering, peak detection, alignment and normalization. Specifically, we developed and implemented a new recursive peak search algorithm and a secondary peak picking method for improving already aligned results, as well as a normalization tool that uses multiple internal standards. Visualizati...

• Type: Journal
• Year: 2005
• Where: BMCBI
• Authors: Mikko Katajamaa, Matej Oresic
• Keywords: BMCBI 2005, Liquid Chromatography, Multiple Samples, Observed Phenotypes