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题名: Multiple Reaction Monitoring-Ion Pair Finder: A Systematic Approach To Transform Nontargeted Mode to Pseudotargeted Mode for Metabolomics Study Based on Liquid Chromatography-Mass Spectrometry
作者: Luo, Ping1;  Dai, Weidong1;  Yin, Peiyuan1;  Zeng, Zhongda1;  Kong, Hongwei1;  Zhou, Lina1;  Wang, Xiaolin1;  Chen, Shili1;  Lu, Xin1;  Xu, Guowang1
刊名: ANALYTICAL CHEMISTRY
发表日期: 2015-05-19
DOI: 10.1021/acs.analchem.5b00615
卷: 87, 期:10, 页:5050-5055
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Analytical
研究领域[WOS]: Chemistry
英文摘要: Pseudotargeted metabolic profiling is a novel strategy combining the advantages of both targeted and untargeted methods. The strategy obtains metabolites and their product ions from quadrupole time-of-flight (Q-TOF) MS by information-dependent acquisition (IDA) and then picks targeted ion pairs and measures them on a triple-quadrupole MS by multiple reaction monitoring (MRM). The picking of ion pairs from thousands of candidates is the most time-consuming step of the pseudotargeted strategy. Herein, a systematic and automated approach and software (MRM-Ion Pair Finder) were developed to acquire characteristic MRM ion pairs by precursor ions alignment, MS2 spectrum extraction and reduction, characteristic product ion selection, and ion fusion. To test the reliability of the approach, a mixture of 15 metabolite standards was first analyzed; the representative ion pairs were correctly picked out. Then, pooled serum samples were further studied, and the results were confirmed by the manual selection. Finally, a comparison with a commercial peak alignment software was performed, and a good characteristic ion coverage of metabolites was obtained. As a proof of concept, the proposed approach was applied to a metabolomics study of liver cancer; 854 metabolite ion pairs were defined in the positive ion mode from serum. Our approach provides a high throughput method which is reliable to acquire MRM ion pairs for pseudotargeted metabolomics with improved metabolite coverage and facilitate more reliable biomarkers discoveries.
关键词[WOS]: TARGETED METABOLOMICS ;  BIOMARKER DISCOVERY ;  METABOLISM ;  STRATEGIES ;  PROFILES ;  PLATFORM ;  CANCER
语种: 英语
WOS记录号: WOS:000355057700007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146278
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Luo, Ping,Dai, Weidong,Yin, Peiyuan,et al. Multiple Reaction Monitoring-Ion Pair Finder: A Systematic Approach To Transform Nontargeted Mode to Pseudotargeted Mode for Metabolomics Study Based on Liquid Chromatography-Mass Spectrometry[J]. ANALYTICAL CHEMISTRY,2015,87(10):5050-5055.
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