title: Data dependent peak model based spectrum deconvolution for analysis of high resolution LC-MS data.
abstract: A data dependent peak model (DDPM) based spectrum deconvolution method was developed for analysis of high resolution LC-MS data. To construct the selected ion chromatogram (XIC), a clustering method, the density based spatial clustering of applications with noise (DBSCAN), is applied to all m/z values of an LC-MS data set to group the m/z values into each XIC. The DBSCAN constructs XICs without the need for a user defined m/z variation window. After the XIC construction, the peaks of molecular ions in each XIC are detected using both the first and the second derivative tests, followed by an optimized chromatographic peak model selection method for peak deconvolution. A total of six chromatographic peak models are considered, including Gaussian, log-normal, Poisson, gamma, exponentially modified Gaussian, and hybrid of exponential and Gaussian models. The abundant nonoverlapping peaks are chosen to find the optimal peak models that are both data- and retention-time-dependent. Analysis of 18 spiked-in LC-MS data demonstrates that the proposed DDPM spectrum deconvolution method outperforms the traditional method. On average, the DDPM approach not only detected 58 more chromatographic peaks from each of the testing LC-MS data but also improved the retention time and peak area 3% and 6%, respectively.
authors.affiliation: Department of Chemistry, ∥Department of Biostatistics and Bioinformatics, §Department of Medicine, #Department of Pharmocology and Toxicology, and ▽Alcohol Research Center, University of Louisville , Louisville, Kentucky 40292, United States.
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Wei
authors.forename: Xue
authors.initials: X
authors.lastname: Shi
authors.forename: Seongho
authors.initials: S
authors.lastname: Kim
authors.forename: Jeffrey S
authors.initials: JS
authors.lastname: Patrick
authors.forename: Joe
authors.initials: J
authors.lastname: Binkley
authors.forename: Maiying
authors.initials: M
authors.lastname: Kong
authors.forename: Craig
authors.initials: C
authors.lastname: McClain
authors.forename: Xiang
authors.initials: X
authors.lastname: Zhang
mesh_terms: D000818:Animals; D002853:Chromatography, Liquid / Q000379:methods; D008110:Liver Extracts / Q000032:analysis*; D013058:Mass Spectrometry / Q000379:methods*; D051379:Mice; D008962:Models, Theoretical; D013223:Statistics as Topic / Q000379:methods*
chemical_list: D008110:Liver Extracts