Local powers of two-sample and multi-sample rank tests for Lehmann's contaminated alternative

Summary Local powers of two- andk-sample rank tests under alternatives of contaminated distributions are investigated. It is shown that the rank tests based on normal scores and Wilcoxon scores are superior to thet-test or theF-test for many choices of alternatives of contaminated distributions and that the values of the asymptotic relative efficiency of the rank test based on Wilcoxon scores with respect to the normal scores are about one in all the investigated cases.     

Thermal decomposition of propyne and allene in shock waves

Propyne (p-C₃H₄) or allene (a-C₃H₄) mixtures, highly diluted with Ar, were heated to the temperature range 1200–1570 K at pressures of 1.7–2.6 atm behind reflected shock waves. The thermal decompositions of propyne and allene were studied by both measuring the profiles of the IR emission at 3.48 μm or 5.18 μm and analyzing the concentrations of reacted gas mixtures. The mechanism and the rate constant expressions were discussed from both the profiles and the concentrations of reactant and products obtained. The rate constant expressions for reactions, (1) p-C₃H₄ → a-C₃H₄, (?1) a-C₃H₄ → p-C₃H₄, and (5) p-C₃H₄ + H → CH₃ + C₂H₂ were evaluated.     

Poly(ADP-ribose) polymerase-1 gene in human tumor cell lines: Its expression and structural alteration

Poly(ADP-ribose) polymerase-1 (Parp-1) is involved in DNA repair and cell-death induction after DNA damage. Parp-1^−/− mice show higher susceptibility to the carcinogenic effects of nitrosamine and azoxymethane. To elucidate the role of alterations of the PARP-1 gene in human carcinogenesis, we examined the expression level of PARP-1 gene in various human tumor cell lines. The presence of gross rearrangement of PARP-1 gene in these cell lines was also examined by Southern blot hybridization analysis. The expression levels of PARP-1 gene in several cell lines, including T-cell leukemia cell lines (Molt-4 and CCRF-CEM), colon cancer cell line (WiDr), and gastric cancer cell lines (KATOIII, OKAJIMA, and MKN45) was substantially lower than in other cancer cell lines. Among the 85 analyzed cell lines, structural alteration of PARP-1 gene was detected in a gastric cancer cell line, MKN28. A low level of PARP-1 expression in human cancer could potentially influence cancer cell growth, differentiation and cancer development by affecting genomic instability, as well as the response of tumors to chemo- and radiotherapy.     

Hierarchical enumeration of Kekulé’s benzenes,Ladenburg’s benzenes,Dewar’s benzenes,and benzvalenes by using combined-permutation representations

The group hierarchy for each skeleton of ligancy 6 is formulated to be: point group (PG \({\varvec{G}}_{\sigma }\)) \(\subseteq \) RS-stereoisomeric group (RS-SIG \({\varvec{G}}_{\sigma \widetilde{\sigma }\widehat{I}}\)) \(\subseteq \) stereoisomeric group (SIG \(\widetilde{{\varvec{G}}}_{\sigma \widetilde{\sigma }\widehat{I}}\)) \(\subseteq \) isoskeletomeric group (ISG \(\widetilde{\widetilde{{\varvec{G}}}}_{\sigma \widetilde{\sigma }\widehat{I}}\) = \({\varvec{S}}^{[6]}_{\sigma \widehat{I}}\)), where we start from the PG \({\varvec{G}}_{\sigma }\) = \({\varvec{D}}_{6h}\) for the Kekulé benzene skeleton, from the PG \({\varvec{G}}_{\sigma }\) = \({\varvec{D}}_{3h}\) for the Ladenburg benzene skeleton, from the PG \({\varvec{G}}_{\sigma }\) = \({\varvec{C}}_{2v}\) for the Dewar benzene skeleton, or from the PG \({\varvec{G}}_{\sigma }\) = \({\varvec{C}}_{2v}\) for the benzvalene skeleton. After these groups are constructed as combined-permutation representations, the calculation of the respective cycle indices with chirality fittingness (CI-CFs) and the introduction of ligand-inventory functions are conducted to give generation functions for 3D-based enumerations (for PGs and RS-SIGs) and 2D-based enumerations (for SIGs and ISGs). The enumeration results are discussed by means of isomer-classification diagrams, in which equivalence classes under enantiomerism (for PGs), RS-stereoisomerism (for RS-SIGs), stereoisomerism (for SIGs), and isoskeletomerism (for ISGs) are illustrated schematically. The implicit connotations of the conventional terms “skeletal isomerism”, “positional isomerism”, and “constitutional isomerism” are discussed, where the effects of the concept of isoskeletomerism are emphasized.     

Graphs to chemical structures 2. Extended sphericity indices of cycles for stereochemical extension of Pólya’s coronas

In order to enumerate nonrigid isomers, we have proposed the proligand approach, where extended sphericity indices of k-cycles have been defined according to the enantiospheric, homospheric, or hemispheric nature of each k-cycle. Then, cycle indices with chirality fittingness have been defined so as to enumerate nonrigid stereoisomers with chiral and achiral ligands. Results of the proligand approach using tetramethylmethane as an example have been compared with those based on Pólyas corona. Thereby, Pólyas corona is concluded to be concerned with graphs, but not with chemical structures, where it is incapable of treating chiral ligands properly.     

Group-theoretical discussion on the E/Z-nomenclature for ethylene derivatives. Discrimination between RS-stereoisomeric groups and stereoisomeric groups

The hierarchy of point groups, RS-stereoisomeric groups, stereoisomeric groups, and isoskeletal groups is discussed to comprehend the chirality, RS-stereogenicity, stereogenicity, and isoskeletal isomerism for ethylene derivatives. The RS-stereoisomeric groups for ethylene derivatives have been clarified not to coincide with their stereoisomeric groups, so that diastereomers (E/Z-isomers) are not identical with RS-diastereomers. To discuss the relationship among RS-diastereomers, m-diastereomers, and isoskeletal isomers, we have proposed the concepts of extended stereoisograms and extended stereoisogram sets, where the term "m-diastereomers" is coined to show its difference from the traditional term "diastereomer". Thereby, ethylene derivatives are classified into Types II-II/II-II/II-II, IV-IV/IV-IV/IV-IV, etc. on the basis of relevant stereoisograms (Types I to V). The stereoisomerism of ethylenes has been concluded to be treated in terms of m-diastereomers characterized by the E/Z-nomenclature but not to be treated in terms of RS-diastereomers characterized by the RS-nomenclaure.     

A pair-excitation MCSCF calculation based on CNDO/INDO approximation I

Second-order multiconfigurational self-consistent field (MCSCF ) calculation has been programmed on the basis of CNDO /INDO molecular orbital bases, in which the configuration space employed is restricted within pair-excitations. Test calculations have been carried out for 17 small molecules. All the MCSCF ground states of these molecules have been successfully converged to their respective optimal states by employing a simple weighting scheme. This procedure provides a great savings in computer time. The MCSCF calculation on azetidine required only 27 min on a HITAC M-680H. The MCSCF energies of HF, F₂, and BH show improved behaviors up to large atomic distances (～7au).