Quantification and deconvolution of asymmetric LC-MS peaks using the bi-Gaussian mixture model and statistical model selection. Yu, T. & Peng, H. BMC bioinformatics, 11(1):559, 1, 2010.
Quantification and deconvolution of asymmetric LC-MS peaks using the bi-Gaussian mixture model and statistical model selection. [pdf]Paper  Quantification and deconvolution of asymmetric LC-MS peaks using the bi-Gaussian mixture model and statistical model selection. [link]Website  abstract   bibtex   
BACKGROUND: Liquid chromatography-mass spectrometry (LC-MS) is one of the major techniques for the quantification of metabolites in complex biological samples. Peak modeling is one of the key components in LC-MS data pre-processing. RESULTS: To quantify asymmetric peaks with high noise level, we developed an estimation procedure using the bi-Gaussian function. In addition, to accurately quantify partially overlapping peaks, we developed a deconvolution method using the bi-Gaussian mixture model combined with statistical model selection. CONCLUSIONS: Using extensive simulations and real data, we demonstrated the advantage of the bi-Gaussian mixture model over the Gaussian mixture model and the method of kernel smoothing combined with signal summation in peak quantification and deconvolution. The method is implemented in the R package apLCMS: http://www.sph.emory.edu/apLCMS/.

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