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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
Luo, Ping; Dai, Weidong; Yin, Peiyuan; Zeng, Zhongda; Kong, Hongwei; Zhou, Lina; Wang, Xiaolin; Chen, Shili; Lu, Xin; Xu, Guowang
Source PublicationANALYTICAL CHEMISTRY
2015-05-19
DOI10.1021/acs.analchem.5b00615
Volume87Issue:10Pages:5050-5055
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Analytical
WOS Research AreaChemistry
WOS KeywordTARGETED METABOLOMICS ; BIOMARKER DISCOVERY ; METABOLISM ; STRATEGIES ; PROFILES ; PLATFORM ; CANCER
AbstractPseudotargeted 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.
Language英语
WOS IDWOS:000355057700007
Citation statistics
Cited Times:30[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146278
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
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.
APA Luo, Ping.,Dai, Weidong.,Yin, Peiyuan.,Zeng, Zhongda.,Kong, Hongwei.,...&Xu, Guowang.(2015).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.ANALYTICAL CHEMISTRY,87(10),5050-5055.
MLA Luo, Ping,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".ANALYTICAL CHEMISTRY 87.10(2015):5050-5055.
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