4 resultados para Hals, Frans, 1584-1666.

em Greenwich Academic Literature Archive - UK


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In this paper we propose a method for interpolation over a set of retrieved cases in the adaptation phase of the case-based reasoning cycle. The method has two advantages over traditional systems: the first is that it can predict “new” instances, not yet present in the case base; the second is that it can predict solutions not present in the retrieval set. The method is a generalisation of Shepard’s Interpolation method, formulated as the minimisation of an error function defined in terms of distance metrics in the solution and problem spaces. We term the retrieval algorithm the Generalised Shepard Nearest Neighbour (GSNN) method. A novel aspect of GSNN is that it provides a general method for interpolation over nominal solution domains. The method is illustrated in the paper with reference to the Irises classification problem. It is evaluated with reference to a simulated nominal value test problem, and to a benchmark case base from the travel domain. The algorithm is shown to out-perform conventional nearest neighbour methods on these problems. Finally, GSNN is shown to improve in efficiency when used in conjunction with a diverse retrieval algorithm.

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B3-LYP/cc-pVDZ calculations of the gas-phase structure and vibrational spectra of the isolated molecule cyclo(L-Ser-L-Ser), a cyclic di-amino acid peptide (CDAP), were carried out by assuming C-2 symmetry. It is predicted that the minimum-energy structure is a boat conformation for the diketopiperazine (DKP) ring with both L-Beryl side chains being folded slightly above the ring. An additional structure of higher energy (15.16 kJ mol(-1)) has been calculated for a DKP ring with a planar geometry, although in this case two fundamental vibrations have been calculated with imaginary wavenumbers. The reported X-ray crystallographic structure of cyclo(L-Ser-L-Ser), shows that the DKP ring displays a near-planar conformation, with both the two L-Beryl side chains being folded above the ring. It is hypothesized that the crystal packing forces constrain the DKP ring in a planar conformation and it is probable that the lower energy boat conformation may prevail in the aqueous environment. Raman scattering and Fourier-transform infrared (FT-IR) spectra of solid state and aqueous solution samples of cyclo(L-Ser-L-Ser) are reported and discussed. Vibrational band assignments have been made on the basis of comparisons with the calculated vibrational spectra and band wavenumber shifts upon deuteration of labile protons. The experimental Raman and IR results for solid-state samples show characteristic amide I vibrations which are split (Raman:1661 and 1687 cm(-1), IR:1666 and 1680 cm(-1)), possibly due to interactions between molecules in a crystallographic unit cell. The cis amide I band is differentiated by its deuterium shift of ~ 30 cm(-1), which is larger than that previously reported for trans amide I deuterium shifts. A cis amide II mode has been assigned to a Raman band located at 1520 cm(-1). The occurrence of this cis amide II mode at a wavenumber above 1500 cm(-1) concurs with results of previously examined CDAP molecules with low molecular weight substituents on the C-alpha atoms, and is also indicative of a relatively unstrained DKP ring.