title: A simple multi-scale Gaussian smoothing-based strategy for automatic chromatographic peak extraction.
abstract: Peak detection is a critical step in chromatographic data analysis. In the present work, we developed a multi-scale Gaussian smoothing-based strategy for accurate peak extraction. The strategy consisted of three stages: background drift correction, peak detection, and peak filtration. Background drift correction was implemented using a moving window strategy. The new peak detection method is a variant of the system used by the well-known MassSpecWavelet, i.e., chromatographic peaks are found at local maximum values under various smoothing window scales. Therefore, peaks can be detected through the ridge lines of maximum values under these window scales, and signals that are monotonously increased/decreased around the peak position could be treated as part of the peak. Instrumental noise was estimated after peak elimination, and a peak filtration strategy was performed to remove peaks with signal-to-noise ratios smaller than 3. The performance of our method was evaluated using two complex datasets. These datasets include essential oil samples for quality control obtained from gas chromatography and tobacco plant samples for metabolic profiling analysis obtained from gas chromatography coupled with mass spectrometry. Results confirmed the reasonability of the developed method.
authors.affiliation: School of Pharmaceutical Sciences, South-Central University for Nationalities, Wuhan 430074, China. Electronic address: fuhaiyan@mail.scuec.edu.cn.
authors.forename: Hai-Yan
authors.initials: HY
authors.lastname: Fu
authors.affiliation: Zhengzhou Tobacco Research Institute of CNTC, Zhengzhou 450001, China.
authors.forename: Jun-Wei
authors.initials: JW
authors.lastname: Guo
authors.affiliation: Zhengzhou Tobacco Research Institute of CNTC, Zhengzhou 450001, China; School of Pharmacy, Ningxia Medical University, Yinchuan 750004, China; Key Laboratory of Hui Medicine Modernization, Ministry of Education, Yinchuan 750004, China. Electronic address: yongjie.yu@163.com.
authors.forename: Yong-Jie
authors.initials: YJ
authors.lastname: Yu
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: 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.
authors.forename: Ping-Ping
authors.initials: PP
authors.lastname: Liu
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: Sheng
authors.initials: S
authors.lastname: Wang
authors.affiliation: Zhengzhou Tobacco Research Institute of CNTC, Zhengzhou 450001, China. Electronic address: penglu2004@hotmail.com.
authors.forename: Peng
authors.initials: P
authors.lastname: Lu
mesh_terms: D002849:Chromatography, Gas / Q000379:methods*; D008401:Gas Chromatography-Mass Spectrometry; D055432:Metabolomics / Q000379:methods; D016011:Normal Distribution; D009822:Oils, Volatile / Q000737:chemistry / Q000302:isolation & purification; D011786:Quality Control; D059629:Signal-To-Noise Ratio; D014026:Nicotiana / Q000737:chemistry
chemical_list: D009822:Oils, Volatile
keywords: Chromatographic peak detection; Complex sample analysis; Metabolic profiling; Multi-scale Gaussian smoothing; Quality control