Valence electron spectra of the methyl halides and of methyl alcohol have been induced by means of the HeI resonance radiation at 21.22 eV. A large number of new vibrational bands are reported. The observation of these was facilitated by a high instrumental resolving power and fast data acquisition. In most cases the new bands are observed in 1
A
1→2
E transitions but also the electron band of the 1
A
1→2
A
1 transition of CH3I exhibits extensive progressions of closely spaced vibrational bands not previously reported. The vibrational structure of the 1
A
1→2
E transitions is affected by vibronic coupling. The structure of the 2e electron band of CH3Cl probably reflects the operation of the Ham effect. Calculations of the band structure including spin-orbit coupling are performed according to a model which is briefly described.
Ultrasound-assisted extraction was evaluated as a simpler and more effective alternative to conventional extraction methods for the isolation of ginsenosides (saponins) from various types of ginseng. The ginseng samples were extracted with different solvents, under either direct sonication by an ultrasound probe horn or indirect sonication in an ultrasound cleaning bath. The ultrasonic extraction was compared with the conventional method of refluxing boiling solvents in a soxhlet extractor, on the yields of both the total saponin isolated by thin-layer chromatography and the individual ginsenosides by high performance liquid chromatography. It was found that the sonication-assisted extraction of ginseng saponins was about three times faster than the traditional extraction method. The ultrasonic extraction was not only more efficient but also convenient for the recovery and purification of the active ingredients of plant materials. In addition, the sonication-assisted extraction can be carried out at lower temperatures which are favorable for the thermally unstable compounds.
Using whole chromatographic profiles and measurements of total bioactivity as input, a quantitative pattern-activity relationship (QPAR) approach is proposed as a general method for providing two pieces of crucial information about complex bioactive mixtures available: (i) a model for predicting total bioactivity from the chromatographic fingerprint and (ii) the features in the chromatographic profile responsible for the bioactivity. While the first piece of information is already available through existing approaches, the second one results from our ability to remove dominant features in the chromatographic fingerprints which mask the components specifically related to pharmacological activity. Our targeted approach makes information about bioactivity available at the molecular level and provides possibilities for assessment of herbal medicine (HM) possible beyond just authentication and total bioactivity. As an example, the antioxidant property of the HM Radix Puerariae lobatae is measured through its reducing power toward a ferric ion complex. A partial least-squares (PLS) model is created to predict the antioxidant activity from the chromatographic fingerprint. Using the antioxidant activity as a target, the most discriminatory projection in the multivariate space spanned by the chromatographic profiles is revealed. From this target-projected component, the chromatographic regions most strongly connected to antioxidant activity are identified using the so-called selectivity ratio (SR) plot. The results are validated by prediction of samples not included in the modeling step.
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