Principal component analysis (PCA) is a statistical method widely used in chemometric studies to analyze large, correlated sets of data. An undergraduate laboratory experiment involving PCA of 1H NMR spectral data is described. Students collect NMR spectra of an unknown oil sample, are provided with spectra of six oil standards (canola, corn, olive, peanut, sesame, and sunflower oil), and are asked to identify the unknown oil using score plots based on the PCA results. This laboratory experiment gives students hands-on experience collecting NMR spectra, performing NMR spectral processing, and utilizing freely available, web-based software to subject the data to PCA and to prepare the subsequent scoring plots.

Isothermal titration calorimetry (ITC) is shown to be a sensitive reporter of bile salt micellization and chiral recognition. Detailed ITC characterization of bile micelle formation as well as the chiral recognition capabilities of sodium cholate (NaC), deoxycholate (NaDC), and taurodeoxycholate (NaTDC) micelle systems are reported. The ΔH(demic) of these bile salt micelle systems is directly observable and is strongly temperature-dependent, allowing also for the determination of ΔCp(demic). Using the pseudo-phase separation model, ΔG(demic) and TΔS(demic) were also calculated. Chirally selective guest-host binding of model racemic compounds 1,1'-bi-2-napthol (BN) and 1,1'-binaphthyl-2,2'-diylhydrogenphosphate (BNDHP) to bile salt micelles was then investigated. The S-isomer was shown to bind more tightly to the bile salt micelles in all cases. A model was developed that allows for the quantitative determination of the enthalpic difference in binding affinity that corresponds to chiral selectivity, which is on the order of 1 kJ mol(-1).