DICP OpenIR
An Integrated System for Mass Spectrometry Based Metabonomics Data Analysis
Lin Xao-Hui1; Ming Di1; Zhang Yang1; Ruan Qiang1; Wang Quan-Cai1; Zhang Rui1; Yan Kang1; Li Hong1; Li Hai-Yan1; Xu Guo-Wang2
KeywordMetabolomics Mass Spectrometry Feature Selection Classification Clustering
Source PublicationCHINESE JOURNAL OF ANALYTICAL CHEMISTRY
2012-09-01
DOI10.3724/SP.J.1096.2012.11291
Volume40Issue:9Pages:1366-1373
Indexed BySCI ; SSCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Analytical
WOS Research AreaChemistry
WOS KeywordMEANS CLUSTERING-ALGORITHM ; SUPPORT VECTOR MACHINES ; GENE SELECTION ; SINGLE LINKAGE ; METABOLOMICS ; MS ; MODEL
AbstractMass spectrometry (MS) data processing and analysis have become one of the bottlenecks influencing metabolomics applications. In this paper we introduce a software system, MS-IAS (mass spectrometry based integrated analysis system), for processing and analysis of MS-based metabolomics data. It contains various kinds of feature selection, clustering and classification algorithms. Several multiple statistical analysis methods are integrated in the system to compare the selected features, aiming at finding the potential biomarkers. The visualization tools are also very convenient in MS-IAS and helpful to the analysis and interpretation of the data. To demonstrate the usefulness of MS-IAS, one human liver disease metabolomics dataset was used. 40 ion features were defined by the two feature selection methods in the system. 5 fold cross validation accuracy rates show the validation of the selected features. The results show the potential of MS-IAS to become a general system for MS data processing and analysis in metabolomics.
Language英语
WOS IDWOS:000313824600008
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143122
Collection中国科学院大连化学物理研究所
Affiliation1.Dalian Univ Technol, Sch Comp Sci & Technol, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Lin Xao-Hui,Ming Di,Zhang Yang,et al. An Integrated System for Mass Spectrometry Based Metabonomics Data Analysis[J]. CHINESE JOURNAL OF ANALYTICAL CHEMISTRY,2012,40(9):1366-1373.
APA Lin Xao-Hui.,Ming Di.,Zhang Yang.,Ruan Qiang.,Wang Quan-Cai.,...&Xu Guo-Wang.(2012).An Integrated System for Mass Spectrometry Based Metabonomics Data Analysis.CHINESE JOURNAL OF ANALYTICAL CHEMISTRY,40(9),1366-1373.
MLA Lin Xao-Hui,et al."An Integrated System for Mass Spectrometry Based Metabonomics Data Analysis".CHINESE JOURNAL OF ANALYTICAL CHEMISTRY 40.9(2012):1366-1373.
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