Normal-Gamma-Bernoulli Peak Detection for Analysis of Comprehensive Two-Dimensional Gas Chromatography Mass Spectrometry Data.
Compared to other analytical platforms, comprehensive two-dimensional gas chromatography coupled with mass spectrometry (GC×GC-MS) has much increased separation power for analysis of complex samples and thus is increasingly used in metabolomics for biomarker discovery. However, accurate peak detection remains a bottleneck for wide applications of GC×GC-MS. Therefore, the normal-exponential-Bernoulli (NEB) model is generalized by gamma distribution and a new peak detection algorithm using the normal-gamma-Bernoulli (NGB) model is developed. Unlike the NEB model, the NGB model has no closed-form analytical solution, hampering its practical use in peak detection. To circumvent this difficulty, three numerical approaches, which are fast Fourier transform (FFT), the first-order and the second-order delta methods (D1 and D2), are introduced. The applications to simulated data and two real GC×GC-MS data sets show that the NGB-D1 method performs the best in terms of both computational expense and peak detection performance.
Biostatistics Core, Karmanos Cancer Institute, Department of Oncology, School of Medicine, Wayne State University, Detroit, MI.
Seongho
S
Kim
Biostatistics Core, Karmanos Cancer Institute, Department of Oncology, School of Medicine, Wayne State University, Detroit, MI.
Hyejeong
H
Jang
Department of Chemistry, University of Louisville, Louisville, KY; Center for Regulatory and Environmental Analytical Metabolomics, University of Louisville, Louisville, KY.
Imhoi
I
Koo
Biostatistics Core, Karmanos Cancer Institute, Department of Oncology, School of Medicine, Wayne State University, Detroit, MI; Department of Family Medicine and Public Health Sciences, School of Medicine, Wayne State University, Detroit, MI.
Joohyoung
J
Lee
Department of Chemistry, University of Louisville, Louisville, KY; Center for Regulatory and Environmental Analytical Metabolomics, University of Louisville, Louisville, KY.
Xiang
X
Zhang
Normal-Exponential-Bernoulli (NEB) model; Normal-Gamma-Bernoulli (NGB) model; comprehensive two-dimensional gas chromatography-mass spectrometry (GC×GC-MS); metabolomics; peak detection
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