Abstract
Chemometric resolution techniques are implemented to full analysis of Valeriana officinalis L. essential oil with gas chromatography-mass spectrometry. Multivariate curve resolution-alternating least square was used to obtain pure elution and mass spectral profiles of components in peak clusters. Other chemometric resolution techniques were used to overcome the problems of baseline offset, retention time shifts, asymmetric peaks, and overlapped/embedded peaks. The 65 components of the essential oil were identified with gas chromatography-mass spectrometry and direct similarity search. Nevertheless, this number was expanded to 106 components with the aid of chemometrics. The most important identified components of the Iranian Valeriana officinalis L. were Valerianol (12.55%), (Z)-valerenyl acetate (12.19%), valerenal (11.27%), α-kessyl acetate (11.06%), and valeranone (4.11%). Despite previous studies, the result indicated that the chemometric resolution techniques were necessary to obtain the mass spectra and chromatographic profiles of almost all components of the essential oil.
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