Performance analysis, CaCO

In a recent study we used a BCS with six classes, where the solubility was classified as either low or high in accordance with the cutoff values set by the FDA and the permeability was classified as low (FA < 20%), intermediate (20% < FA < 80%), or high (FA > 80%) [55], This classification was chosen because we believe it provides a better tool for absorption ranking of compounds in drug discovery than the stricter permeability classification provided by the FDA. Experimental determinations of the Caco-2 permeability and intrinsic solubility were performed in-house, and PLS in silico models based on PTSAs were derived. In comparison to the experimentally determined data, the combination of the two in silico models resulted in 87% of the compounds being sorted into the correct class. The compounds included in a reference test set given by the FDA were correctly sorted with an accuracy of 77%. To summarize, these results indicate that more sophisticated in silico models combining computational analysis of the solubility and permeability can successfully estimate the absorption process both qualitatively and quantitatively [55]. 

Nondestructive analysis of various materials, such as rocks, composite materials, phases and inclusions in solids, can be performed with a laser molecular microprobe [9.28], which is based on a combination of an optical microscope with a Raman spectrometer. The laser beam is focused into the sample and the Raman spectrum, emitted from the small focal spot, is monitored through the microscope. The principal modes of operation were illustrated by studying the different phases of "fluid inclusions" contained in a quartz crystal from the Swiss Alps. The Raman spectra obtained permit determination of CO2 as a gaseous inclusion, water as liquid inclusion, and the fact that the mineral, thought to be CaSO, is in fact CaCO. ... 

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