DICP OpenIR
Ion Fusion of High-Resolution LC MS-Based Metabolomics Data to Discover More Reliable Biomarkers
Zeng, Zhongda1; Liu, Xinyu1; Dai, Weidong1; Yin, Peiyuan1; Zhou, Lina1; Huang, Qiang1; Lin, Xiaohui2; Xu, Guowang1
Source PublicationANALYTICAL CHEMISTRY
2014-04-15
DOI10.1021/ac500878x
Volume86Issue:8Pages:3793-3800
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Analytical
WOS Research AreaChemistry
WOS KeywordSPECTROMETRY-BASED METABOLOMICS ; ORBITRAP MASS-SPECTROMETER ; LIQUID-CHROMATOGRAPHY ; ACCURATE MASS ; SERUM ; IDENTIFICATION ; METABONOMICS ; VALIDATION ; TOOLS
AbstractA systematic approach for the fusion of associated ions from a common molecule was developed to generate "one feature for one peak" metabolomics data. This approach guarantees that each molecule is equally selected as a potential biomarker and may largely enhance the chance to obtain reliable findings without employing redundant ion information. The ion fusion is based on low mass variation in contrast to the theoretical calculation measured by a high-resolution mass spectrometer, such as LTQ orbitrap, and a high correlation of ion pairs from the same molecule. The mass characteristics of isotopic distribution, neutral loss, and adduct ions were simultaneously applied to inspect each extracted ion in the range of a predefined retention time window. The correlation coefficient was computed with the corresponding intensities of each ion pair among all experimental samples. Serum metabolomics data for the investigation of hepatocellular carcinoma (HCC) and healthy controls were utilized as an example to demonstrate this strategy. In total, 609 and 1084 ion pairs were respectively found meeting one or more criteria for fusion, and therefore fused to 106 and 169 metabolite features of the datasets in the positive and negative modes, respectively. The important metabolite features were separately discovered and compared to distinguish the HCC from the healthy controls using the two datasets with and without ion fusion. The results show that the developed method can be an effective tool to process high-resolution mass spectrometry data in "omics" studies.
Language英语
WOS IDWOS:000334658000019
Citation statistics
Cited Times:21[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145660
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China
2.Dalian Univ Technol, Sch Comp Sci & Technol, Dalian 116024, Peoples R China
Recommended Citation
GB/T 7714
Zeng, Zhongda,Liu, Xinyu,Dai, Weidong,et al. Ion Fusion of High-Resolution LC MS-Based Metabolomics Data to Discover More Reliable Biomarkers[J]. ANALYTICAL CHEMISTRY,2014,86(8):3793-3800.
APA Zeng, Zhongda.,Liu, Xinyu.,Dai, Weidong.,Yin, Peiyuan.,Zhou, Lina.,...&Xu, Guowang.(2014).Ion Fusion of High-Resolution LC MS-Based Metabolomics Data to Discover More Reliable Biomarkers.ANALYTICAL CHEMISTRY,86(8),3793-3800.
MLA Zeng, Zhongda,et al."Ion Fusion of High-Resolution LC MS-Based Metabolomics Data to Discover More Reliable Biomarkers".ANALYTICAL CHEMISTRY 86.8(2014):3793-3800.
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