Development of a method for analysis of Iranian damask rose oil: Combination of gas chromatography–mass spectrometry with Chemometric techniques

Gas chromatography–mass spectrometry (GC–MS) combined with Chemometric resolution techniques were proposed as a method for the analysis of volatile components of Iranian damask rose oil. The essential oil of damask rose was extracted using hydrodistillation method and analyzed with GC–MS in optimized conditions. A total of 70 components were identified using similarity searches between mass spectra and MS database. This number was extended to 95 components with concentrations higher than 0.01% accounting for 94.75% of the total relative content using Chemometric techniques. For the first time in this work, an approach based upon subspace comparison is used for determination of the chemical rank of GC–MS data. The peak clusters were resolved using heuristic evolving latent projection (HELP) and multivariate curve resolution-alternating least square (MCR-ALS) by applying proper constraints, and the combination of both methods for some cases. It is concluded that a thorough analysis of the complex mixtures such as Iranian damask rose requires sophisticated GC–MS coupled with the Chemometric techniques.