Journal
JOURNAL OF CHROMATOGRAPHY A
Volume 1298, Issue -, Pages 132-138Publisher
ELSEVIER
DOI: 10.1016/j.chroma.2013.05.021
Keywords
GC-MS; Spectral matching; Compound identification; Weight factor
Funding
- National Institute of Health (NIH) through the National Institute of General Medical Sciences (NIGMS) [1RO1GM087735]
- National Institute of Health (NIH) through the National Institute of Environmental Health Sciences (NIEHS) [R21ES021311]
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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. (C) 2013 Elsevier B.V. All rights reserved.
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