A review of expert systems

Expert systems have recently become popular and are attracting more and more attention. The high quality performance achieved by some systems in areas previously not considered practical for computational solutions has lead to great interest from many different disciplines. Most expert systems use a subset of techniques from the general area of computer science research known as artificial intelligence. However, some expert systems have been developed that incorporate more traditional mathematical modeling techniques. The combination of artificial intelligence techniques and more traditional mathematical techniques has been shown to be quite effective in developing several high quality performance computer software systems. The techniques used in expert systems may be what is needed to bridge the gap between classical operational research modeling and human decision making processes. This paper addresses how expert systems techniques are being used in problem solving and why someone in operational research might want to use them.     

Evidence for weak s-p hybridization in chalcogens

Recent arguments supporting strong s-p hybridization in crystalline S and Se based on ultraviolet photoemission spectroscopy and molecular orbital models are inconsistent with the results of X-ray spectroscopy. However, all this data can be explained by weak s-p hybridization and the inclusion of a small admixture of d states.     

Efficient Bayesian Inference for Multivariate Factor Stochastic Volatility Models

We discuss efficient Bayesian estimation of dynamic covariance matrices in multivariate time series through a factor stochastic volatility model. In particular, we propose two interweaving strategies to substantially accelerate convergence and mixing of standard MCMC approaches. Similar to marginal data augmentation techniques, the proposed acceleration procedures exploit nonidentifiability issues which frequently arise in factor models. Our new interweaving strategies are easy to implement and come at almost no extra computational cost; nevertheless, they can boost estimation efficiency by several orders of magnitude as is shown in extensive simulation studies. To conclude, the application of our algorithm to a 26-dimensional exchange rate dataset illustrates the superior performance of the new approach for real-world data. Supplementary materials for this article are available online.     

Observations on CuAlNi single crystals

The shape memory alloy CuAlNi shows a particularly rich load–deformation temperature behaviour, because the martensitic phase exhibits different maximal recoverable deformations. In simple tension experiments we have observed four different phases and transitions between them. Two of these transitions are reversible and two are hysteretic. We present a thermodynamic theory of reversible and hysteretic phase transitions and construct the energy landscape which dictates the behaviour of our tensile specimen.     

Synthesis and evaluation of potent yaku'amide A analogs

Two full-length analogs of the anticancer peptide yaku''amide A (1a) and four partial structures have been synthesized. These analogs were identified by computational studies in which the three E- and Z-ΔIle residues of the natural product were replaced by the more accessible dehydroamino acids ΔVal and ΔEnv. Of the eight possible analogs, modeling showed that the targeted structures 2a and 2b most closely resembled the three-dimensional structure of 1a. Synthesis of 2a and 2b followed a convergent route that was streamlined by the absence of ΔIle in the targets. Screening of the compounds against various cancer cell lines revealed that 2a and 2b mimic the potent anticancer activity of 1a, thereby validating the computational studies.

Simplified full-length analogs of yaku''amide A were designed with the aid of computations and then synthesized. The analog that was predicted to most closely resemble the structure of the natural product mimicked its anticancer activity.     

Diepoxy[18]annulene(10.0) : (Z,E,Z,E,Z)‐Diepoxy[18]annulen(10.0) – ein hochdynamisches Annulen

Diepoxy[18]annulenes(10.0): ( Z , E , Z , E , Z )‐Diepoxy[18]annulene(10.0) – a Highly Dynamic Annulene The McMurry reaction of (all‐E)‐5,5′‐([2,2′‐bifuran]‐5,5′‐diyl)bis[penta‐2,4‐dienal] ( 13 ) only occurs intramolecularly to give a mixture of the diepoxy[18]annulenes(10.0) 6 and 7 . Tetraepoxy[36]annulene(10.0.10.0) resulting from an intermolecular McMurry reaction is not formed. According to spectroscopic data, 6 is (Z,E,Z,E,Z)‐ and 7 (Z,E,E,Z,E)‐configured. The ¹H‐NMR data confirm that in 6 the (E)‐ethene‐1,2‐diyl bonds (C(11)=C(12) and C(15)=C(16)) rotate around the adjacent σ‐bonds. Beginning at −70°, this rotation freezes, and 6 is becoming a diatropic aromatic ring system. Beside [18]annulene itself, (Z,E,Z,E,Z)‐diepoxy[18]annulene(10.0) 6 is the only hitherto known [18]annulene derivative with dynamic properties.     

7‐Iodo‐8‐aza‐7‐deaza‐2′‐deoxy­adenosine and 7‐bromo‐8‐aza‐7‐deaza‐2′‐deoxyadenosine

The isomorphous structures of the title molecules, 4‐amino‐1‐(2‐deoxy‐β‐d ‐erythro‐pento­furan­osyl)‐3‐iodo‐1H‐pyrazolo‐[3,4‐d]pyrimidine, (I), C₁₀H₁₂IN₅O₃, and 4‐amino‐3‐bromo‐1‐(2‐deoxy‐β‐d ‐erythro‐pento­furan­osyl)‐1H‐pyrazolo[3,4‐d]­pyrimidine, (II), C₁₀H₁₂BrN₅O₃, have been determined. The sugar puckering of both compounds is C1′‐endo (^1′E). The N‐­glycosidic bond torsion angle χ¹ is in the high‐anti range [?73.2 (4)° for (I) and ?74.1 (4)° for (II)] and the crystal structure is stabilized by hydrogen bonds.     

Isolation of cytochrome P-450 components from marmoset liver microsomes by high-performance liquid chromatography.

A fast protein liquid chromatographic (FPLC) system with pre-packed and laboratory-packed columns was used for the analytical and preparative isolation of marmoset monkey cytochrome P-450 (P450) and NADPH-P450-reductase. Chromatographic separations also allowed the recovery of cytochrome b5, NADH-b5-reductase and epoxide hydratase. Cholate-solubilized liver microsomes from phenobarbital-induced marmosets were crudely purified on 8-aminooctyl-Sepharose or 6-aminohexyl-Sepharose and then fractionated into several isoenzyme groups using hydroxyapatite. Further purification on Mono S or CM-Sepharose and finally on phenyl-Superose, phenyl-Sepharose or octyl-Sepharose yielded a P450 fraction which was apparently homogeneous as judged by sodium dodecyl sulphate-polyacrylamide gel electrophoresis in the automated Phast system using silver staining. Removal of excess of non-ionic detergent was effected by hydroxyapatite columns, and this was compared with other methods. For the isolation of P450 isoenzymes from untreated marmosets, Mono Q columns were employed and yielded at least two highly purified forms. NADPH-P450-reductase was recovered from the 8-aminooctyl-Sepharose column or crudely fractionated on DEAE-Sepharose Fast Flow. Subsequent purification via 2',5'-ADP-Sepharose and Superose 12 chromatography resulted in a homogeneous preparation.