the effect of lc-ms data preprocessing methods on the selection of plasma biomarkers in fed vs. fasted rats质影响的数据预处理方法的选择等离子体生物标志物在美联储与禁食大鼠.pdf

Metabolites 2012, 2, 77-99; doi:10.3390/metabo2010077 OPEN ACCESS metabolites ISSN 2218-1989 /journal/metabolites/ Article The Effect of LC-MS Data Preprocessing Methods on the Selection of Plasma Biomarkers in Fed vs. Fasted Rats Gözde Gürdeniz 1,*, Mette Kristensen 1, Thomas Skov 2 and Lars O. Dragsted 1 1 Department of Human Nutrition, Faculty of Life Sciences, University of Copenhagen, Rolighedsvej 30, 1958, Frederiksberg C, Denmark; E-Mails: mkri@life.ku.dk (M.K.); ldra@life.ku.dk (L.O.D.) 2 Department of Food Science, Faculty of Life Sciences, University of Copenhagen, Rolighedsvej 30, 1958, Frederiksberg C, Denmark; E-Mail: thsk@life.ku.dk * Author to whom correspondence should be addressed; E-Mail: gozg@life.ku.dk; Tel.: +45-29-176-389; Fax: +45-35-332-483. Received: 30 November 2011; in revised form: 6 January 2012 / Accepted: 6 January 2012 / Published: 18 January 2012 Abstract: The metabolic composition of plasma is affected by time passed since the last meal and by individual variation in metabolite clearance rates. Rat plasma in fed and fasted states was analyzed with liquid chromatography quadrupole-time-of-flight mass spectrometry (LC-QTOF) for an untargeted investigation of these metabolite patterns. The dataset was used to investigate the effect of data preprocessing on biomarker selection using three different softwares, MarkerLynxTM, MZmine, XCMS along with a customized preprocessing method that performs binning of m/z channels followed by summation