Web Server for Peak Detection, Baseline Correction, and Alignment in Two-Dimensional Gas Chromatography Mass Spectrometry-Based Metabolomics Data

Tze Feng Tian, San Yuan Wang, Tien Chueh Kuo, Cheng En Tan, Guan Yuan Chen, Ching Hua Kuo, Chi Hsin Sally Chen, Chang Chuan Chan, Olivia A. Lin, Y. Jane Tseng

研究成果: 雜誌貢獻文章同行評審

13 引文 斯高帕斯(Scopus)

摘要

Two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC/TOF-MS) is superior for chromatographic separation and provides great sensitivity for complex biological fluid analysis in metabolomics. However, GC×GC/TOF-MS data processing is currently limited to vendor software and typically requires several preprocessing steps. In this work, we implement a web-based platform, which we call GC2MS, to facilitate the application of recent advances in GC×GC/TOF-MS, especially for metabolomics studies. The core processing workflow of GC2MS consists of blob/peak detection, baseline correction, and blob alignment. GC2MS treats GC×GC/TOF-MS data as pictures and clusters the pixels as blobs according to the brightness of each pixel to generate a blob table. GC2MS then aligns the blobs of two GC×GC/TOF-MS data sets according to their distance and similarity. The blob distance and similarity are the Euclidean distance of the first and second retention times of two blobs and the Pearson's correlation coefficient of the two mass spectra, respectively. GC2MS also directly corrects the raw data baseline. The analytical performance of GC2MS was evaluated using GC×GC/TOF-MS data sets of Angelica sinensis compounds acquired under different experimental conditions and of human plasma samples. The results show that GC2MS is an easy-to-use tool for detecting peaks and correcting baselines, and GC2MS is able to align GC×GC/TOF-MS data sets acquired under different experimental conditions. GC2MS is freely accessible at http://gc2ms.web.cmdm.tw.
原文英語
頁(從 - 到)10395-10403
頁數9
期刊Analytical Chemistry
88
發行號21
DOIs
出版狀態已發佈 - 十一月 1 2016
對外發佈Yes

ASJC Scopus subject areas

  • Analytical Chemistry

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