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学科主题: 物理化学
题名: Neutral losses: A type of important variables in prediction of branching degree for acyclic alkenes from mass spectra
作者: Zhang, Liangxiao1, 2;  Fan, Wei1;  Cao, Dongsheng1;  Zeng, Maomao3;  Xiao, Hongbin2;  Liang, Yizeng1
通讯作者: YizengLiang
关键词: Dissimilarity analysis ;  Acyclic alkene ;  Neutral loss ;  Mass spectra ;  Branching degree predictor
刊名: ANALYTICA CHIMICA ACTA
发表日期: 2012-03-30
DOI: 10.1016/j.aca.2011.11.040
卷: 720, 页:16-21
收录类别: SCI
文章类型: Article
部门归属: 18
项目归属: 1804
产权排名: 2,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Analytical
研究领域[WOS]: Chemistry
英文摘要: Neutral losses are a type of important variables in mass spectral interpretation. Since it is hard to calculate or extract neutral losses from mass spectra, they are usually discarded. In this study, dissimilarity analysis was employed to extract mass spectral characteristics for predicting branching degree of acyclic alkenes. The relationships between branching degree and neutral loss were constructed under direction of experimental observation and mass spectral fragmentations. A branching degree predictor of acyclic alkenes was subsequently built based on the above relationships. After tested by the experimental data in previous studies, the predictor could correctly provide the branching degree from abundant ions of mass spectra. More importantly, this predictor was able to point out which acyclic alkenes could be predicted correctly or not. (C) 2012 Published by Elsevier B.V.
关键词[WOS]: CLASSIFICATION ;  IDENTIFICATION ;  CHROMATOGRAPHY ;  ALGORITHMS ;  GASOLINE ;  SPECTROMETRY ;  PERFORMANCE ;  CLASSIFIERS ;  OCTENES
语种: 英语
WOS记录号: WOS:000301689100003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117954
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.Cent S Univ, Coll Chem & Chem Engn, Changsha 410083, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China
3.Jiangnan Univ, State Key Lab Food Sci & Technol, Wuxi 214122, Peoples R China

Recommended Citation:
Zhang, Liangxiao,Fan, Wei,Cao, Dongsheng,et al. Neutral losses: A type of important variables in prediction of branching degree for acyclic alkenes from mass spectra[J]. ANALYTICA CHIMICA ACTA,2012,720:16-21.
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