Compound identification in GC-MS by simultaneously evaluating the mass spectrum and retention index

Xiaoli Wei, Imhoi Koo, Seongho Kim, Xiang Zhang

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)2507-2514
Number of pages8
JournalAnalyst
Volume139
Issue number10
DOIs
StatePublished - Apr 15 2014

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Biochemistry
  • Environmental Chemistry
  • Spectroscopy
  • Electrochemistry

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