Chemometric methods have been employed successfully to enhance the analysis of essential oils from herbal formulae, leading to potential identification of quality markers.
The paper is based on several analytical technologies such as one and two-dimensional gas chromatography and gas chromatography-mass spectrometry. These methods were applied in exploring the composition of essential oils extracted from herbal formulae, specifically Chaihu Shugan San. Further, chemometric tools were utilized to overcome the complexity of the sample and extract information. Two specific techniques, Heuristic Evolving Latent Projections and Alternating Trilinear Decomposition algorithm, were used to handle these complex and multi-dimensional matrix data sets which stemmed from different spectral detection channels. It also outlined how it was optimized to increase peak capacity and enhance the signal of one sample type, the hydro-distillation sample.
In analyzing the gathered data, the researchers identified over 200 different analytes both in the hydro-distillation sample and in supercritical fluid extract. Potential quality markers were specified, which may affect the quality of the products. Additionally, a connectivity map was drawn based on the data, which aimed to illustrate the mechanisms of Traditional Chinese Medicine.
