Journal of Chromatography A 2012 DOI: 10.1016/j.chroma.2012.01.076 View full text
Yong Li, Qiang Ruan, Yanli Li, Guozhu Ye, Xin Lu, Xiaohui Lin, Guowang Xu

Abstract: Non-targeted metabolic profiling is the most widely used method for metabolomics. In this paper, a novel approach was established to transform a non-targeted metabolic profiling method to a pseudo-targeted method using the retention time locking gas chromatography/mass spectrometry-selected ion monitoring (RTL-GC/MS-SIM). To achieve this transformation, an algorithm based on the automated mass spectral deconvolution and identification system (AMDIS), GC/MS raw data and a bi-Gaussian chromatographic peak model …

expand abstract