title: Compound identification in GC-MS by simultaneously evaluating the mass spectrum and retention index.
abstract: We report a compound identification method (SimMR), which simultaneously evaluates the mass spectrum similarity and the retention index distance using an empirical mixture score function, for the analysis of GC-MS data. The performance of the developed SimMR method was compared to that of two existing compound identification strategies. One is the mass spectrum matching method without incorporation of retention index information (SM). The other is the method that sequentially evaluates the mass spectrum similarity and retention index distance (SeqMR). For comparison purposes, we used the NIST/EPA/NIH Mass Spectral Library 2005. Our study demonstrates that SimMR performs the best among the three compound identification methods, by improving the overall identification accuracy up to 1.53% and 4.81% compared to SeqMR and SM, respectively.
authors.affiliation: Departments of Chemistry, Pharmacology and Toxicology, Center for Regulatory Environmental Analytical Metabolomics, University of Louisville, KY 40292, USA. xiang.zhang@louisville.edu.
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Wei
authors.forename: Imhoi
authors.initials: I
authors.lastname: Koo
authors.forename: Seongho
authors.initials: S
authors.lastname: Kim
authors.forename: Xiang
authors.initials: X
authors.lastname: Zhang
mesh_terms: D005583:Fourier Analysis; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D008962:Models, Theoretical; D015203:Reproducibility of Results; D021241:Spectrometry, Mass, Electrospray Ionization