KPIC2: An Effective Framework for Mass Spectrometry-Based Metabolomics Using Pure Ion Chromatograms
作者： Hongchao Ji , Fanjuan Zeng , Yamei Xu , Hongmei Lu , Zhimin Zhang
DOI: 10.1021/ACS.ANALCHEM.7B01547
关键词:
摘要: Distilling accurate quantitation information on metabolites from liquid chromatography coupled with mass spectrometry (LC-MS) data sets is crucial for further statistical analysis and biomarker identification. However, it still challenging due to the complexity of biological systems. The concept pure ion chromatograms (PICs) an effective way extracting meaningful ions, but few toolboxes provide a full processing workflow LC-MS based PICs. In this study, integrated framework, KPIC2, has been developed metabolomics studies, which can detect ions accurately, align PICs across samples, group identify isotope potential adducts, fill missing peaks do multivariate pattern recognition. To evaluate its performance, MM48, quantitation, Soybean seeds have analyzed using XCMS, MZmine2. KPIC2 extract more true fewer detecting features, good quantification ability se...
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