Abstract
In this paper, an effective and efficient compound identification approach is proposed based on the frequency feature of mass spectrum. A nonzero feature-retention strategy, and a correlation based-reference library reduction strategy, are designed in the proposed algorithm to reduce the computation burden. Further, a frequency feature based-composite similarity measure is adopted to decide the chemical abstracts service (CAS) registry numbers of mass spectral samples. Experimental results demonstrate the feasibility and efficiency of the proposed method.
The work was supported by grants from National Science Foundation of China (Nos. 60905023 and 61271098) and a grant from National Science Foundation of Anhui Province (No. 1308085MF85).
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References
Stein, S., Scott, D.R.: Optimization and Testing of Mass Spectral Library Search Algorithms for Compound Identification. Journal of the American Society 5(9), 859–866 (1994)
Oliva, A., Torralba, A.: Modeling the Shape of the Scene: A Holistic Representation of the Spatial Envelope. International Journal of Computer Vision 42(3), 145–175 (2001)
Sun, Z.L., Rajan, D., Chia, L.T.: Scene Classification Using Multiple Features in A Two-Stage Probabilistic Classification Framework. Neurocomputing 73(16-18), 2971–2979 (2010)
Sun, Z.L., Lam, K.M., Dong, Z.Y., Wang, H., Gao, Q.W., Zheng, C.H.: Face Recognition with Multi-Resolution Spectral Feature Images. PLOS One (2013), doi:10.1371/journal.pone.0055700
Koo, I., Zhang, X., Kim, S.: Wavelet- and Fourier-transformations-based Spectrum Similarity Approaches to Compound Identification in Gas Chromatography/Mass Spectrometry. Analytical Chemistry 83(14), 5631–5638 (2011)
Kim, S., Koo, I., Wei, X.W., Zhang, X.: A Method of Finding Optimal Weight Factors for Compound Identification in Gas Chromatography-Mass Spectrometry. Bioinformatics 8(28), 1158–1163 (2012)
Zhang, J., et al.: A Large Scale Test Dataset to Determine Optimal Retention Index Threshold Based on Three Mass Spectral Similarity Measures. Journal of Chromatography A 1251, 188–193 (2012)
Kim, S., Koo, I., Jeong, J., Wei, X.W., Shi, X., Zhang, X.: Compound Identification Using Partial and Semipartial Correlations for Gas Chromatography-Mass Spectrometry Data. Analytical Chemistry 84(15), 6477–6487 (2012)
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Sun, ZL., Lam, KM., Zhang, J. (2013). A Mass Spectra-Based Compound-Identification Approach with a Reduced Reference Library. In: Huang, DS., Jo, KH., Zhou, YQ., Han, K. (eds) Intelligent Computing Theories and Technology. ICIC 2013. Lecture Notes in Computer Science(), vol 7996. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-39482-9_77
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DOI: https://doi.org/10.1007/978-3-642-39482-9_77
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