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21.
Manuel Urbano Cuadrado Gonzalo Cerruela García Irene Luque Ruiz Miguel Ángel Gómez-Nieto 《Journal of mathematical chemistry》2006,40(1):15-27
A method for the treatment of long-dimensional chemical data arrays is presented in this work with the aim of maximising classification models. The method is based on the construction of fingerprints and the subsequent generation of a similarity matrix. The similarity calculation has been modified through a scaling process to take into account different significance shown by the variables. The method was applied to spectral measurements of wines and several aspects were studied, namely: threshold considered in the construction of fingerprints and patterns, weighting factor used for scaling, normalisation method, etc. The application of both Principal Components Analysis and Soft-Independent Modelling of Class Analogies to the similarity matrices gave better classifications of the information than those obtained using original data. 相似文献
22.
Piero Zanello Renato Seeber Bruno Crociani Marino Nicolini 《Transition Metal Chemistry》1980,5(1):45-48
Summary The electrochemical behaviour of a series of cationic platinum(II) isocyanide complexes has been studied in acetonitrile. All the tested compounds are oxidized at a platinum electrode via a two-electron process and reduced at a platinum or mercury electrode via two successive one-electron steps. The anodic step involves the formation of platinum(IV) complexes. The main reduction product formed in correspondence to the first cathodic process is a stable dimer platinum(I) containing bridging isocyanide ligands. Platinum(0) species are formed in the subsequent reduction step. 相似文献
23.
Gonzalo Cerruela García Irene Luque Ruiz Miguel Ángel Gómez-Nieto 《Journal of mathematical chemistry》2006,40(3):213-231
In this paper, we propose a new method for clustering of chemical databases based on the representation of measurements of structural similarity onto multidimensional spaces. The proposed method permits the tuning of the clustering process through the selection of the dimension of the projection space, the normal vectors and the sensibility of the projection process. The structural similarity of each element regarding to the database elements is projected onto the defined spaces generating clusters that represent the characteristics and diversity of the database and whose size and characteristics can be easily adjusted. 相似文献
24.
Michelangelo Gruttadauria Renato Noto Serena Riela 《Journal of heterocyclic chemistry》1998,35(4):865-869
The stereoselective synthesis of a 2-substituted tetrahydropyran with adjacent alkoxy-bearing stereogenic centre is described. The key steps of this synthesis were the stereoselective epoxidation of an allylic alcohol and the regioselective epoxide ring opening by lithium aluminum hydride. The regio and stereoselective synthesis of a trihydroxyselenide and a trihydroxysulfide is also described. The latter compounds are not suitable for cyclization to tetrahydrofuran ring. 相似文献
25.
In this work, the complexes formed between formamide and water were studied by means of the SAPT and AIM methods. Complexation leads to significant alterations in the geometries and electronic structure of formamide. Intermolecular interactions in the complexes are intense, especially in the cases where the solvent interacts with the carbonyl and amide groups simultaneously. In the transition states, the interaction between the water molecule and the lone pair on the amide nitrogen is also important. In all the complexes studied herein, the electrostatic interactions between formamide and water are the main attractive force, and their contribution may be five times as large as the corresponding contribution from dispersion, and twice as large as the contribution from induction. However, an increase in the resonance of planar formamide with the successive addition of water molecules may suggest that the hydrogen bonds taking place between formamide and water have some covalent character. 相似文献
26.
D. Tonelli Renato Seeber Claudio Ciavatta Carlo Gessa 《Analytical and bioanalytical chemistry》1997,359(7-8):555-560
Fractions of humic acids, resolved by ultrafiltration of extracts from a sample of peat treated with alkaline pyrophosphate
solution, have been submitted to high-performance size-exclusion chromatography, with the aim of determining the molecular
weight distributions. Anomalous peaks, located at retention volumes higher than those corresponding to the main signal, are
present in the elution profiles relative to the lightest fractions. These peaks are more intense when using a refractive index
detector rather than a UV detector. Elemental analysis data for the lightest fractions suggested that the spurious peaks are
due to the presence of inorganic material. The hypothesis that pyrophosphate interacts with humic acids in the course of the
extraction has been confirmed by colorimetric determination of the phosphorus content in the different fractions. As a consequence,
the extraction procedure has been modified by using 0.1 mol/L NaOH as extractant.
The average molecular weights of the various fractions, following NaOH extraction, result in substantial agreement with those
obtained following pyrophosphate solution extraction (if the ‘pyrophosphate peaks’ present in the chromatographic profile
are discarded in the calculations).
Received: 18 November 1996 / Revised: 18 February 1997 / Accepted: 23 February 1997 相似文献
27.
Raquel F. P. Nogueira Ronaldo A. Pilli Nelson durÁn 《Applied biochemistry and biotechnology》1992,33(3):169-176
Growth of the ascomyceteChrysonilia sitophila during degradation of lignin model dimers and monomers was compared to a glucose control. An inhibition of growth by Cα-carbonyl
monomers and stimulation by β-O-4 lignin model and vanillyl alcohol were observed. A comparison of the degradation by this
ascomycete with the basidiomycetePhanerochaete chrysosoporium showed similarities in relation to the type of degradation caused. 相似文献
28.
Kótai László Horváth Tibor Szentmihályi Klára Keszler Ágnes 《Transition Metal Chemistry》2000,25(3):293-294
We have investigated the effect of temperature on the postulated quasi-intramolecular acid-base reactions in aqueous solutions of Cu(NH3)4(MnO4)2 and Ag(NH3)2ClO4. Pure ammonium permanganate and perchlorate were obtained above 5 C and at room temperature, respectively, due to quasi-intramolecular acid-base reactions. 相似文献
29.
Abbotto A Beverina L Bozio R Facchetti A Ferrante C Pagani GA Pedron D Signorini R 《Organic letters》2002,4(9):1495-1498
[structure: see text]. The synthesis and nonlinear optical characterization of two novel heteroaromatic-based chromophores is described. The new dyes present an A-pi-D-pi-A general framework, where A is a pi-deficient heteroaromatic ring (pyridine, quinoline, benzothiazole) and D a pi-excessive pyrrolyl moiety. Both systems exhibit large two-photon absorption (TPA) values in the femtoseconds regime (TPA cross section as high as 150 x 10(-50) cm(4) s photon(-1) molecule(-1) with 150 fs laser pulses). Their TPA-based optical limiting activity is also shown. 相似文献
30.
Vilar RB da Silva R Schossler P Cataluña Veses R Piatnicki C Samios D Caramão EB 《Journal of chromatography. A》2003,985(1-2):367-373
This work reports preliminary studies on the characterisation of anhydrous ethanol (AEA) used as an automotive fuel mixed with gasoline in Porto Alegre (South Brazil). Pre-concentration of the impurities contained in 1000 ml of AEA was carried on through solid-phase extraction using XAD4 resin. The main compounds in the extract were identified by means of spectral data from the library of the equipment. The concentrate was then fractionated using a preparative liquid chromatographic column filled with activated silica gel and the elution procedure was carried out with, n-hexane, n-hexane-benzene (1:1, v/v) and dichloromethane. Prior to analysis by GC-MS, each fraction was reduced to 1 ml with a gentle stream of nitrogen. Saturated linear hydrocarbons and aromatic hydrocarbons eluted in the first fraction and oxygenated compounds such as aldehydes. ketones and alcohols, eluted in the second one. were the main compounds detected in the sample. 相似文献