Mass screening approach

Simultaneously, the advanced technology of mass screening was applied to an extensive chemical database [70], This process resulted in numerous hits including the coumarin and pyrone, 29 and 30, shown in Table 6. Both inhibitors exhibited micromolar potency. Because of their small size, achiral nature and their inhibitory activity, they became the prototypes for biological and chemical studies as well as for X-ray determination. The mass screening approach was also applied elsewhere and resulted in a very similar warfarin hit [71]. In both cases, the initial micromolar leads were elaborated to potent inhibitors through structure-... 

Fig. 11.4 shows the total ion current trace and some mass chromatograms obtained by flash evaporation pyrolysis gas chromatography-mass spectrometric analysis of the polluted sediment sample. All compounds present in this complex mixture were not listed. A selection was made to exemplify several aspects of the screening approach. The peak number correspond with the numbers in Table 11.1. Identifications were based on the same criteria as mentioned above. Although several components were shown to be real pyrolysis products, all the compounds are present as such in the sample and resulted from simple thermal extraction from the wire. This was shown in separate analyses using ferromagnetic wires with a Curie temperature of 358°C. 

Plumb, R. S. Granger, J. H. Stumpf, C. L. Johnson, K. A. Smith, B. W. et al. A rapid screening approach to metabonomics using UPLC and oa-TOF mass spectrometry application to age, gender and diurnal variation in normal/Zucker obese rats and black, white and nude mice. Analyst 2005, 130, 844-849. 

Two-dimensional mass spectrometry screening approaches have... 

High-throughput bioanalysis screening approaches involve the characterization of full-scan mass spectra and MS/MS properties to determine the predominant molecular and product ions, respectively. This information is useful for the selection of appropriate ions for selected reaction monitoring (SRM) experiments. Settings such as collision energies and collisionally induced dissociation (CID) pressure or gas thickness can be optimized as well. Typically, the most abundant product ion is selected for SRM. Various acquisition software programs are used to perform the experiment, display the results, and process the data in an automated fashion. 

FIGURE 5.13 An integrated quantitative/qualitative metabolite screening approach. (Reprinted from Poon, G.K. et al., Rapid Commun. Mass Spectrom., 13, 1943, 1999. With permission.)... 

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