Semiautomated Alignment of High-Throughput Metabolite Profiles with Chemometric Tools.
The rapid increase in the use of metabolite profiling/fingerprinting techniques to resolve complicated issues in metabolomics has stimulated demand for data processing techniques, such as alignment, to extract detailed information. In this study, a new and automated method was developed to correct the retention time shift of high-dimensional and high-throughput data sets. Information from the target chromatographic profiles was used to determine the standard profile as a reference for alignment. A novel, piecewise data partition strategy was applied for the determination of the target components in the standard profile as markers for alignment. An automated target search (ATS) method was proposed to find the exact retention times of the selected targets in other profiles for alignment. The linear interpolation technique (LIT) was employed to align the profiles prior to pattern recognition, comprehensive comparison analysis, and other data processing steps. In total, 94 metabolite profiles of ginseng were studied, including the most volatile secondary metabolites. The method used in this article could be an essential step in the extraction of information from high-throughput data acquired in the study of systems biology, metabolomics, and biomarker discovery.
School of Mathematics, Physics and Chemical Engineering, Changzhou Institute of Technology, Changzhou 213002, China; State Key Testing Laboratory of Food Contact Materials, Changzhou Entry-Exit Inspection and Quarantine Bureau, Changzhou 213002, China.
Ze-Ying
0000-0003-2995-8020
ZY
Wu
Chemometrics and Herbal Medicine Laboratory, Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong; Dalian ChemDataSolution Technology Co. Ltd., High-Tech Zone, Dalian, Liaoning 116023, China.
Zhong-da
0000-0002-5840-5380
ZD
Zeng
School of Chemical and Biological Engineering, Changsha University of Science & Technology, Changsha 410114, China.
Zi-Dan
ZD
Xiao
Chemometrics and Herbal Medicine Laboratory, Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong; State Key Laboratory of Chinese Medicine and Molecular Pharmacology, Shenzhen 518057, China.
Daniel Kam-Wah
0000-0002-6677-2949
DK
Mok
Research Center of Modernization of Chinese Medicines, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China.
Yi-Zeng
YZ
Liang
Chemometrics and Herbal Medicine Laboratory, Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong; State Key Laboratory of Chinese Medicine and Molecular Pharmacology, Shenzhen 518057, China.
Foo-Tim
FT
Chau
School of Chemical and Biological Engineering, Changsha University of Science & Technology, Changsha 410114, China.
Hoi-Yan
HY
Chan