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论文类型：期刊论文

发表时间：2017-10-16

发表刊物：ANALYTICA CHIMICA ACTA

收录刊物：Scopus、SCIE、EI、PubMed

卷号：990

页面范围：96-102

ISSN号：0003-2670

关键字：Liquid chromatography-mass spectrometry; Metabolomics; Peak alignment; Tandem mass spectrometry; Metabolic profiling

摘要：Liquid chromatography-mass spectrometry (LC-MS) is an important analytical platform for metabolomics study. Peak alignment of metabolomics dataset is one of the keys for a successful metabolomics study. In this work, a MS/MS-based peak alignment method for LC-MS metabolomics data was developed. A rigorous strategy for screening endogenous reference variables was proposed. Firstly, candidate endogenous reference variables were selected based on MS, MS/MS and retention time in all samples. Multiple robust endogenous reference variables were obtained through further evaluation and confirmation. Then retention time of each metabolite feature was corrected by local linear regression using the four nearest neighbor robust reference variables. Finally, peak alignment was carried out based on corrected retention time, MS and MS/MS. Comparing with the other two peak alignment methods, the developed method showed a good performance and was suitable for metabolomics data with larger retention time drift. Our approach provides a simple and robust alignment method which is reliable to align LC-MS metabolomics dataset. (c) 2017 Elsevier B.V. All rights reserved.