title: Simple automatic strategy for background drift correction in chromatographic data analysis.
abstract: Chromatographic background drift correction, which influences peak detection and time shift alignment results, is a critical stage in chromatographic data analysis. In this study, an automatic background drift correction methodology was developed. Local minimum values in a chromatogram were initially detected and organized as a new baseline vector. Iterative optimization was then employed to recognize outliers, which belong to the chromatographic peaks, in this vector, and update the outliers in the baseline until convergence. The optimized baseline vector was finally expanded into the original chromatogram, and linear interpolation was employed to estimate background drift in the chromatogram. The principle underlying the proposed method was confirmed using a complex gas chromatographic dataset. Finally, the proposed approach was applied to eliminate background drift in liquid chromatography quadrupole time-of-flight samples used in the metabolic study of Escherichia coli samples. The proposed method was comparable with three classical techniques: morphological weighted penalized least squares, moving window minimum value strategy and background drift correction by orthogonal subspace projection. The proposed method allows almost automatic implementation of background drift correction, which is convenient for practical use.
authors.affiliation: School of Pharmaceutical Sciences, South-Central University for Nationalities, Wuhan 430074, China.
authors.forename: Hai-Yan
authors.initials: HY
authors.lastname: Fu
authors.affiliation: School of Pharmaceutical Sciences, South-Central University for Nationalities, Wuhan 430074, China.
authors.forename: He-Dong
authors.initials: HD
authors.lastname: Li
authors.affiliation: School of Pharmaceutical Sciences, South-Central University for Nationalities, Wuhan 430074, China; Zhengzhou Tobacco Research Institute of CNTC, Zhengzhou 450001, China; Ningxia Engineering andTechnology Research Center for Modernization of Hui Medicine, Ningxia Medical University, Yinchuan 750004, China. Electronic address: yongjie.yu@163.com.
authors.forename: Yong-Jie
authors.initials: YJ
authors.lastname: Yu
authors.affiliation: Zhengzhou Tobacco Research Institute of CNTC, Zhengzhou 450001, China.
authors.forename: Bing
authors.initials: B
authors.lastname: Wang
authors.affiliation: Zhengzhou Tobacco Research Institute of CNTC, Zhengzhou 450001, China.
authors.forename: Peng
authors.initials: P
authors.lastname: Lu
authors.affiliation: Zhengzhou Tobacco Research Institute of CNTC, Zhengzhou 450001, China.
authors.forename: Hua-Peng
authors.initials: HP
authors.lastname: Cui
authors.affiliation: Zhengzhou Tobacco Research Institute of CNTC, Zhengzhou 450001, China. Electronic address: Liu_pingping2012@163.com.
authors.forename: Ping-Ping
authors.initials: PP
authors.lastname: Liu
authors.affiliation: College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China.
authors.forename: Yuan-Bin
authors.initials: YB
authors.lastname: She
mesh_terms: D002849:Chromatography, Gas / Q000379:methods / Q000706:statistics & numerical data*; D004926:Escherichia coli / Q000378:metabolism; D016018:Least-Squares Analysis; D055442:Metabolome
keywords: Background drift correction; Complex sample analysis; LC-QTOF; Metabolic profiling; Quality control