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Journal of Chromatography A, 1255 (2012) 228–236 Contents lists available at SciVerse ScienceDirect Journal of Chromatography A j o u r n a l h o me p a g e : w w w. elsev /locate/chro ma A novel approach to transforming a non-targeted metabolic profiling method to a pseudo-targeted method using the retention time locking gas chromatography/mass spectrometry-selected ions monitoring Yong Li a , Qiang Ruan b , Yanli Li a , Guozhu Ye a , Xin Lu a , Xiaohui Lin b,∗ , Guowang Xu a a CAS Key Laboratory of Separation Science for Analytical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China b Department of Computer Science Engineering, Dalian University of Technology, Dalian 116024, China a r t i c l e i n f o a b s t r a c t Article history: Non-targeted metabolic profiling is the most widely used method for metabolomics. In this paper, a novel Available online 2 February 2012 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 monitor- Keywords: ing (RTL-GC/MS-SIM). To achieve this transformation, an algorithm based on the automated mass spectral Retention time locking deconvolution and identification system (AMDIS), GC/MS raw data and a bi-Gaussian chromatographic Gas chromatography/mass spectrometry peak model was developed. The established GC/MS-SIM method was compared with GC/MS-full scan Metabolic profilin