Comparative analysis of mass spectral matching-based compound identification in gas chromatography-mass spectrometry

Imhoi Koo, Seongho Kim, Xiang Zhang

Research output: Contribution to journalArticlepeer-review

53 Scopus citations

Abstract

Compound identification in gas chromatography-mass spectrometry (GC-MS) is usually achieved by matching query spectra to spectra present in a reference library. Although several spectral similarity measures have been developed and compared using a small reference library, it still remains unknown how the relationship between the spectral similarity measure and the size of reference library affects on the identification accuracy as well as the optimal weight factor. We used three reference libraries to investigate the dependency of the optimal weight factor, spectral similarity measure and the size of reference library. Our study demonstrated that the optimal weight factor depends on not only spectral similarity measure but also the size of reference library. The mixture semi-partial correlation measure outperforms all existing spectral similarity measures in all tested reference libraries, in spite of the computational expense. Furthermore, the accuracy of compound identification using a larger reference library in future is estimated by varying the size of reference library. Simulation study indicates that the mixture semi-partial correlation measure will have the best performance with the increase of reference library in future.

Original languageEnglish (US)
Pages (from-to)132-138
Number of pages7
JournalJournal of Chromatography A
Volume1298
DOIs
StatePublished - Jul 12 2013

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Biochemistry
  • Organic Chemistry

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