title: Neutral losses: a type of important variables in prediction of branching degree for acyclic alkenes from mass spectra.
abstract: 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.
authors.affiliation: College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China.
authors.forename: Liangxiao
authors.initials: L
authors.lastname: Zhang
authors.forename: Wei
authors.initials: W
authors.lastname: Fan
authors.forename: Dongsheng
authors.initials: D
authors.lastname: Cao
authors.forename: Maomao
authors.initials: M
authors.lastname: Zeng
authors.forename: Hongbin
authors.initials: H
authors.lastname: Xiao
authors.forename: Yizeng
authors.initials: Y
authors.lastname: Liang
mesh_terms: D000475:Alkenes / Q000737:chemistry*; D057225:Data Mining; D016208:Databases, Factual; D008401:Gas Chromatography-Mass Spectrometry; D012984:Software
chemical_list: D000475:Alkenes