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991.
Modelling and prediction of retention in high-performance liquid chromatography by using neural networks 总被引:1,自引:0,他引:1
Y. L. Xie J. J. Baeza-Baeza J. R. Torres-Lapasió M. C. García-Alvarez-Coque G. Ramis-Ramos 《Chromatographia》1995,41(5-6):435-444
Summary Multi-layer feed-forward neural networks trained with an error back-propagation algorithm have been used to model retention
behaviour of liquid chromatography as a function of the composition of the mobile phases. Conventional hydro-organic and micellar
mobile phases were considered. Accurate retention modelling and prediction have been achieved using mobile phases defined
by two, three and four parameters. With micellar mobile phases, the parameters involved included the concentrations of surfactant
and organic modifier, pH and temperature. It is shown that neural networks provide a competitive tool to model varied inherent
nonlinear relationships of retention behaviour with respect to the mobile phase parameters. The soft models defined by the
weights of the networks are capable of accommodating all types of linear and nonlinear relationships, neural networks being
specially useful when the relationships between retention behaviour and the mobile phase parameters are unknown. However,
to train neural networks more experimental points than with hard-modelling methods are required, hence the use of the networks
is recommended only for those cases where adequate theoretical or empirical models do not exist. 相似文献
992.
Contreras Ricardo R. Fontal Bernardo Bahsas Alí Suárez Trino Reyes Marisela Bellandi Fernando Nava Flor Cancines Pedro 《Transition Metal Chemistry》2004,29(1):51-55
The synthesis of [benzyl-N,N-alkylbis(2-amino-1-cyclopentencarbodithioate)]MII [alkyl = ethene (L2) and propene, (L3) and M = Cu, Ni and Co] complexes and their characterization (u.v.–vis., FT-IR, 1H-n.m.r., mass spectra and cyclic voltametry) are reported. 相似文献
993.
Drouet C Alphonse P Fierro JL Rousset A 《Journal of colloid and interface science》2000,225(2):440-446
The equilibrium and kinetics of adsorption of NO and CO on nonstoichiometric nickel-copper manganites have been investigated through volumetric measurements. The adsorption isotherms were satisfactorily fitted to the Freundlich equation. The equilibrium coverages at 298 K were found to depend closely on the chemical composition of the oxide; thus, a decrease in the coverage beyond a maximum copper extent was observed. The adsorption isotherms of NO at various temperatures in the range from 298 to 473 K showed that the equilibrium coverage decreases with increasing temperature. This behavior enabled us to follow the logarithmic decrease of the heat of adsorption of NO on such surfaces. The adsorptions of NO and CO on surfaces preadsorbed with CO and NO, respectively, were also studied. These experiments showed the ability of NO to displace CO preadsorbed molecules whereas the contrary did not hold, suggesting the existence of common adsorption sites as well as some specific CO adsorption sites. Finally, some kinetic data are reported showing that the experimental adsorption results fit the Elovich equation (with t(0) approximately 0), although two distinct rate processes could be identified. Copyright 2000 Academic Press. 相似文献
994.
In this communication we report a stereoselective total synthesis of N-Boc-dolaproine (Dap), an amino acid residue of the antineoplastic pentapeptide Dolastatin 10. Our strategy is based on a Baylis-Hillman reaction between N-Boc-prolinal and methyl acrylate, followed by a diastereoselective double bond hydrogenation and hydrolysis of the ester function. 相似文献
995.
We have measured, by means of NMR titrations, the binding constants for the complexes between hosts N,N′-bis(6-methylpyridin-2-yl)-1,3-benzenedicarboxamide (7) and 4-chloro-N,N′-bis(6-methylpyridin-2-yl)-2,6-pyridinedicarboxamide (8, hydrated) with biotin methyl ester (1), N,N′-dimethylurea (2), 2-imidazolidone (3), N,N′-trimethylenurea (4), barbital (5) and tolbutamide (6) as guests. Molecular Mechanics calculations (Monte Carlo Conformational Search, AMBER and OPLS force fields, MacroModel v.8.1) on the complexes formed between the foregoing guests and hosts 7 and 8, comparatively with 4-oxo-N,N′-bis(6-methylpyridin-2-yl)-1,4-dihydro-2,6-pyridinedicarboxamide (9a) have been carried out in order to determine the correlation between experimental and theoretical results and to understand the behaviour of the designed new hosts. Finally we have performed single point DFT [B3LYP/6-31G(d,p)] calculations on the optimised Molecular Mechanics geometries for the complexes between hosts 7-9 and water. 相似文献
996.
Jos Ruiz M. Teresa Martínez Consuelo Vicente Venancio Rodríguez Gregorio Lpez Jos Prez Penny A. Chaloner Peter B. Hitchcock 《无机化学与普通化学杂志》2005,631(11):2227-2231
Mononuclear palladium‐hydroxo complexes of the type [Pd(N–N)(C6F5)(OH)][(N–N) = 2,2′‐bipyridine (bipy), 4,4′‐dimethyl‐2,2′‐bipyridine (Me2bipy), 1,10‐phenantroline (phen) or N,N,N′,N′‐tetramethylethylenediamine (tmeda) react with phenols ArOH in tetrahydrofuran giving the corresponding aryloxo complexes [Pd(N–N)(C6F5)(OAr)]. Elemental analyses and spectroscopic (IR, 1H and 19F) methods have been used to characterize the new complexes. The X‐ray crystal structure of [Pd(tmeda)(C6F5)(OC6H4NO2‐p)] has been determined. In the crystal packing the planes defined by two C6H4 rings show a parallel orientation. There are also intermolecular C–H···F and C‐H···O hydrogen bonds. 相似文献
997.
Viana FA Pouliquen YB Andrade-Neto M Santiago GM Pessoa OD Rodrigues-Filho E Braz-Filho R 《Magnetic resonance in chemistry : MRC》2004,42(8):695-699
A detailed NMR study and full assignments of the 1H and 13C spectral data for two novel triterpenoid saponins isolated from the stem bark of Pentaclethra macroloba (Willd.) Kuntze are described. Their structures were established using a combination of 1D and 2D NMR techniques including 1H,1H-COSY, TOCSY, NOESY, gs-HMQC and gs-HMBC, and also electrospray ionization mass spectrometry and chemical methods. The structures were established as 3beta-O-([O-beta-D-glucopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->3)-O-alpha-L-rhamnopyranosyl-(1-->2)]-[O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->4)])-alpha-L-arabinopyranosylhederagenin (1) and 3beta-O-)[O-beta-D-glucopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->3)-O-alpha-L-rhamnopyranosyl-(1-->2)]-[O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->4)])-alpha-L-arabinopyranosyloleanolic acid (2). 相似文献
998.
Elhottová D Tríska J Petersen SO Santrůcková H 《Fresenius' Journal of Analytical Chemistry》2000,367(2):157-164
Application of gas chromatography-mass spectrometry (GC-MS) can significantly improve trace analyses of compounds in complex matrices from natural environments compared to gas chromatography only. A GC-MS/MS technique for determination of poly-beta-hydroxybutyrate (PHB), a bacterial storage compound, has been developed and used for analysis of two soils stored for up to 319 d, fresh samples of sewage sludge, as well as a pure culture of Bacillus megaterium. Specific derivatization of beta-hydroxybutyrate (3-OH C4:0) PHB monomer units by N-tert-butyl-dimethylsilyl-N-methyltrifluoracetamide (MTBSTFA) improved chromatographic and mass spectrometric properties of the analyte. The diagnostic fragmentation scheme of the derivates tert-butyldimethylsilyl ester and ether of beta-hydroxybutyric acid (MTBSTFA-HB) essential for the PHB identification was shown. The ion trap MS was used, therefore the scan gave the best sensitivity and with MS/MS the noise decreased, so the S/N was better and also with second fragmentation the amount of ions increased compared to SIM. The detection limit for MTBSTFA-HB by GC-MS/MS was about 10(-13) g microL(-1) of injected volume, while by GC (FID) and GC-MS (scan) it was around 10(-10) g microL(-1) of injected volume. Sensitivity of GC-MS/MS measurements of PHB in arable soil and activated sludge samples was down to 10 pg of PHB g(-1) dry matter. Comparison of MTBSTFA-HB detection in natural soil sample by GC (FID), GC-MS (scan) and by GC-MS/MS demonstrated potentials and limitations of the individual measurement techniques. 相似文献
999.
Olivares M del Carmen Thomas M López-Barajas A Requena JM García-Pérez JL Angel S Alonso C López MC 《Electrophoresis》2000,21(14):2973-2982
We have analyzed the genomic distribution and organization of the long interspersed nucleotide element (LINE) L1Tc, a nonlong terminal repeat (LTR) retrotransposon of Trypanosoma cruzi. The results indicate that the L1Tc element is dispersed along the parasite genome and that in some regions it is organized in tandem repeats. The data allowed us to define the existence of short direct-repeated sequences flanking the genomic L1Tc elements. Relevant is the finding that the LINE L1Tc is located in genomic regions rich in short interspersed nucleotide elements (SINE)-like sequences. In particular, the L1Tc element is found associated to E13-related sequences, redefined in this work and renamed RS13Tc, and to a newly described RS1Tc sequence. The RS1Tc sequence is present, per haploid genome, in about 3,200 copies. Northern blot analysis showed that the RS1Tc is being transcribed into RNAs of different sizes. The analysis of the chromosomal distribution of these elements in various strains of T. cruzi suggested that this type of clustering might be a common feature of the genome of these parasites. 相似文献
1000.
L. García Rodenas S. P. Alí S. J. Liberman 《Journal of Radioanalytical and Nuclear Chemistry》1990,141(2):289-294
The hydrogen isotope radiolytic yields, G(H2), G(HD) and G(D2) were determined in H2O/D2O mixtures under chemical conditions close to a LOCA in a PHWR like Atucha I Nuclear Station, that is 2·10–3 MH3BO3 and p(H+D)=8.5±0.2. The total hydrogen radiolytic yield G(H2+HD+D2) as a function of the deuterium atom fraction goes through a flat maximum at about 0.58. This result in dicates that the 4% flammability limit for hydrogen in the reactor's containment with be reached sooner than what is expected assuming a linear combination of pure H2 and D2 radiolytic yields. Hydrogen radiolytic production in 10–3 M KBr in H2O/D2O mixtures gives the same results as in the boric solutions suggesting a bimolecular B(OH)
4
–
+OH reaction. Identical isotope concentration factors were calculated for both solutions. 相似文献