Essential oils analysis. I. Evaluation of essential oils composition using both GC and MS fingerprints

The chemical nature of essential oils makes them suitable for analysis using a gas chromatography-mass selective detector (GC-MSD). Mass spectra (MS) libraries can not be used as unique and absolute criteria for the identification of chromatogram peaks. The wide variety of MS of the libraries, recorded in different conditions, can lead us to erroneous results. In order to increase the reliability of the analytical results, we used as identity criteria, both GC fingerprints resulted from the relative retention indices (RRI) and the recorded MS of the separated compounds. The two criteria have been quantified by their correlation with the standards. A new parameter called global composition evaluation index (I(GCMS)), which resulted from a well-balanced average of the two criteria, has been defined. Because the comparison of the results of the MS with databases is more accurate than the RRI, we considered that the ratio of the two criteria must be at least GC:MS 1:2. A database containing RRI of about 600 components, widely found in essential oils composition and separated on HP-5 column, was created. Two macros based on the Microsoft Excel spreadsheet were also created. The program offers the best 20 matches of each compound with the combined MS and RRI library. The composition of Romanian Acorus calamus L. essential oil was established and the results were compared with those obtained by 'classical' methods.