Quantification and deconvolution of asymmetric LC-MS peaks using the bi-Gaussian mixture model and statistical model selection.

ABSTRACT:

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 quantificatio

SUBMITTER: Yu T 

PROVIDER: S-EPMC2993707 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature