Journal
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
Volume 154, Issue -, Pages 476-485Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jpba.2018.03.042
Keywords
Unassigned peaks; GC x GC separation; Mathematical separation; Fragmental rules; In silico Rls; Sesquiterpenes
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Funding
- Hunan Collaborative Innovation Center of Chemical Engineering & Technology with Environmental Benignity and Effective Resource Utilization
- Hunan Province Natural Science Fund [2016JJ4085]
- college students' science and technology innovation project [2016sj010]
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Comprehensive two-dimensional gas chromatography-mass spectrometry (GC x GC-qMS) can provide powerful physical separation, signal enhancement, and spectral identification for analytes in complex samples. Unassigned peaks are commonly presented in the untargeted profile after a single run with El-MS spectral matching and retention index (RI) confirmation. The procedure proposed in this work can be applied as a general method for suggesting or narrowing down the candidates of unassigned GC x GC-qMS peaks. To begin, peak purity detection and chemometric resolution are employed to acquire pure mass spectra. In addition, the fragmental rules and in-silico spectra from structures are available for annotating certain unassigned peaks with reference spectra that are not observed in commercial databases. Furthermore, the procedure proposed in this work allows for in silico RI calculation by means of random forest (RF) analysis based on the retention data under the same chromatographic conditions. The calculated Rls can aid in analysis when the RI information of peaks of interest is not available in retention data libraries. Using the proposed strategy, certain unassigned peaks can be attributed to sesquiterpene metabolites in an in-house database for Cyperus rotundus. (C) 2018 Elsevier B.V. All rights reserved.
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