Compounds computer generation

Computer generated tables of AHf, AGf, H - H298, S for inorganic compounds and some aqueous species as a function of temperature... 

For pattern-recognition analysis, each compound was initially represented by 896 computer-generated molecular descriptors. Before a descriptor could... 

Fig. 5 Computer-generated drawing of compound 93a (d-gluco type)...

Every organic chemical has a mass spectrum, which is a combination of ions with different masses and different intensities (abundances). To identify a compound, its mass spectrum is compared to the mass spectra of standards, analyzed under the same instrument settings, and to the EPA/National Institute for Standards and Technology (NIST) mass spectra library. The EPA/NIST library is stored in the database of the computer that operates the instrument. A comparison to the library spectra is possible only if there is consistency in the compound spectra generated by different GC/MS systems at hundreds of environmental laboratories. To achieve such consistency, the EPA methods for GC/MS analysis include the mass... 

MHz1H spectrum of compound 9-3 in Example 9.15. Figures 9.13a and b show, respectively, the computer-generated 60-and 250-MHz H spectra of structure 8-3 (Example 8.14), resulting from these input data ... 

The standard low-resolution mass spectrum (Fig. 30.3) is computer generated, which allows easy comparison with known spectra in a computer database for identification. The peak at the highest mass number is the molecular ion (M ), the mass of the molecule minus an electron. The peak at RA = 100%, the base peak, is the most abundant fragment in the spectrum and the computer automatically scales the spectrum to give the most abundant ion as 100%. The mass spectrum of a compound gives the following information about its chemical structure ... 

Figure 8.8 Flow diagram for involvement of pharmacokinetic and pharmacodynamic mode/computer-generated feedback into the iterative process of drug discovery from medicinal chemistry to the decision to enter phase II trials. This is not a comprehensive flow diagram for all aspects of drug discovery - it is restricted to the components of the process discussed in this chapter. This flow diagram emphasizes efficient involvement of in vitro and in vivo experimental science and computer modeling, in review of data obtained in phase I studies, in the decisions related to selection of the best compound for patient studies...

G.45 E. Preuss B. Krahl-Urban and R. Butz. Laue Atlas (New York Wiley, 1974). Atlas of computer-generated back-reflection Laue patterns of most elements and many important compounds. 

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