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	Strategies for structure elucidation of small molecules using gas chromatography-mass spectrometric data
	Zhang, Liangxiao*; Tang, Chunlan; Cao, Dongsheng; Zeng, Yingxu; Tan, Binbin; Zeng, Maomao; Fan, Wei; Xiao, Hongbin; Liang, Yizeng
刊名	TrAC - Trends in Analytical Chemistry
	2013
卷号	47页码:37-46
关键词	AI Artificial intelligence CASE Computer-aided structure elucidation CI Chemical ionization DA Dissimilarity analysis ECL Equivalent chain length EI Electron ionization or electron impact FAME Fatty-acid methyl ester FCL Fraction chain length GC-MS Gas chromatography-mass spectrometry IR Infrared KNN K-nearest neighbor LDA Linear discriminant analysis m/z Mass-to-charge ratio NIST National Institute of Standards and Technology NMR Nuclear magnetic resonance PCA Principal component analysis PLS-DA Partial least squares discriminant analysis PUFA Polyunsaturated fatty acid QSAR Quantitative structure-activity relationship RI Retention index RT Retention time SVM Support vector machine TOF Time-of-flight UFA Unsaturated fatty acid UV Ultraviolet Gas chromatography coupled to mass spectrometry (GC-MS) Data mining Identification accuracy Information extraction Mass spectral characteristics Mass spectral transfer Multivariate analysis Retention index (RI) Small molecule Structure elucidation
ISSN号	0165-9936
DOI	10.1016/j.trac.2013.02.009
URL标识	查看原文
WOS记录号	WOS:000320208000013;EI:20132116364831
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/3345765
专题	中南大学
作者单位	1.[Tang, Chunlan 2.Zhang, Liangxiao 3.Xiao, Hongbin] Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China.
推荐引用方式 GB/T 7714	Zhang, Liangxiao*,Tang, Chunlan,Cao, Dongsheng,et al. Strategies for structure elucidation of small molecules using gas chromatography-mass spectrometric data[J]. TrAC - Trends in Analytical Chemistry,2013,47:37-46.
APA	Zhang, Liangxiao*.,Tang, Chunlan.,Cao, Dongsheng.,Zeng, Yingxu.,Tan, Binbin.,...&Liang, Yizeng.(2013).Strategies for structure elucidation of small molecules using gas chromatography-mass spectrometric data.TrAC - Trends in Analytical Chemistry,47,37-46.
MLA	Zhang, Liangxiao*,et al."Strategies for structure elucidation of small molecules using gas chromatography-mass spectrometric data".TrAC - Trends in Analytical Chemistry 47(2013):37-46.

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