Analysis of the volatile chemical constituents in Mindium laevigatum by gas chromatography - Mass spectrometry and correlative chemometric resolution methods

摘要

The essential oil of Mindium laevigatum was extracted by applying simultaneous distillation extraction (SDE) method and studied with gas chromatography-mass spectrometry (GC-MS). The whole of 61 constituents was identified by applying similarity search between the obtained mass spectra and database. This number was expanded to 91 using multivariate curve resolution - alternation least square (MCR-ALS) method. Different chemometric methods such as simple-to use interactive self-modeling mixture analysis (SIMPLISMA), morphological score (MS) and Fixed Size Moving Window Evolving Factor Analysis (FSMWEFA) were used for determining the number of constituents, pure variables, zero concentration and selective regions. Self-modeling curve resolution (SMCR) was suggested for resolving the co-eluted GC-MS peak into pure chromatograms and mass spectra. MCR-ALS prosperously applied for this aim. Pure variables from SIMPLISMA were applied as initial mixing matrix in iterative process. The resolved mass spectra were properly identified applying mass spectral search in NIST and Wiley library. The outcomes of this work proved that the combination of hyphenated chromatographic methods and resolution techniques provides a complementary method for the exact analysis of essential oils.