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961.
ABSTRACTA method for combining statistical-based QSAR predictions of two or more binary classification models is presented. It was assumed that all models were independent. This facilitated the combination of positive and negative predictions using a quantitative weight of evidence (qWoE) procedure based on Bayesian statistics and the additivity of the logarithms of the likelihood ratios. Previous studies combined more than one prediction but used arbitrary strengths for positive and negative predictions. In our approach, the combined models were validated by determining the sensitivity and specificity values, which are performance metrics that are a point of departure for obtaining values that measure the weight of evidence of positive and negative predictions. The developed method was experimentally applied in the prediction of Ames mutagenicity. The method achieved a similar accuracy to that of the experimental Ames test for this endpoint when the overall prediction was determined using a combination of the individual predictions of more than one model. Calculating the qWoE value would reduce the requirement for expert knowledge and decrease the subjectivity of the prediction. This method could be applied to other endpoints such as developmental toxicity and skin sensitisation with binary classification models. 相似文献
962.
Robin Zuluaga Jean-Luc Putaux Adriana Restrepo Iñaki Mondragon Piedad Gañán 《Cellulose (London, England)》2007,14(6):585-592
Cellulose microfibrils have been prepared from banana rachis using a combination of chemical and mechanical treatments. The
morphology and structure of the samples were characterized using transmission electron microscopy, atomic force microscopy,
and X-ray diffraction. Fourier-transformed infrared spectroscopy (FTIR) was used to characterize the chemical modifications
of the samples after each treatment. Suspensions of bundled or individualized 5-nm-wide microfibrils were obtained after homogenization
(PH) whereas an organosolv (PO) treatment resulted in shorter aggregates of parallel cellulose microcrystallites. The sharper
rings in the X-ray diffraction pattern of the PO-treated sample suggest a higher crystallinity due to a more efficient removal
of hemicelluloses and dissolution of amorphous zones by the acid treatment. Both microfibrils and microcrystals prepared by
both methods can be used as reinforcing filler in nanocomposite materials. 相似文献
963.
Joan Carles Ronda Angels Serra Ana Mantecn Virginia Cdiz 《Journal of polymer science. Part A, Polymer chemistry》1994,32(15):2841-2848
Copolymers from phenylglycidylether and several aromatic diglycidylethers are prepared using different ratios of difunctional comonomers and the AIP/ZnCl2 initiator system. It is found that the percentage of incorporated comonomer depends on the nature of the aromatic moiety introduced. The copolymers are characterized by 13C-NMR spectroscopy and turn out to be completely regular and with a high degree of isotacticity (about 80%) that confirms the high degree of regio- and stereoselectivity of the initiator system used. The thermal characteristics of copolymer networks are investigated using differential scanning calorimetry and thermogravimetry. Two fusion endotherms are observed which vary with the degree of crosslinking. By thermogravimetric analyses the thermal stability is found to increase when the crosslinking degree does. © 1994 John Wiley & Sons, Inc. 相似文献
964.
Vyskocil S Meca L Tislerová I Císarová I Polásek M Harutyunyan SR Belokon YN Stead RM Farrugia L Lockhart SC Mitchell WL Kocovský P 《Chemistry (Weinheim an der Bergstrasse, Germany)》2002,8(20):4633-4648
The title binaphthyls 19 and 26, which are the positional isomers of 2-methoxy-2'-(diphenylphosphino)-1,1'-binaphthyl (MOP, 19) and 2-amino-2'-hydroxy-1,1'-binaphthyl (NOBIN, 26), have been synthesized by Suzuki coupling as the key step (10 + 15-->18), followed by functional group transformations, involving C-P and C-N bond formation (18-->19 and 18-->23). Racemic intermediate 22 was resolved by co-crystallization with N-benzylcinchonidinium chloride and the absolute configuration determined by X-ray crystallography. These novel binaphthyls are configurationally stable and, as such, potentially usable as chiral ligands in asymmetric reactions. Michael addition of the glycine-derived enolate 40 to methyl acrylate, carried out in the presence of (R)-(-)-27 as the chiral phase-transfer catalyst, afforded L-glutamic acid (S)-(+)-43 of 92% ee (after hydrolysis of the primary product). 相似文献
965.
Miyoko Suzuki Éva Fenyvesi Mária Szilasi József Szejtli Márton Kajtár Béla Zsadon Yoshio Sasaki 《Journal of inclusion phenomena and macrocyclic chemistry》1984,2(3-4):715-724
Circular dichroism (CD) and visible spectra of inclusion compounds between Methyl Orange (MO) analogues and -, -, -cyclodextrin (cdx), 2,6-dimethyl-and 2,3,6-trimethyl--cdx, water soluble -, -, -cdx polymer products were investigated. In the CD-spectroscopic investigation, the complex with -cdx epichlorohydrin condensate showed a large amplitude and splitting of the induced * band. Fractions of glyceryl ether of less than 2000 and polymer of more than 10000 dalton molecular mass were separated. Complexes of above two fractions and MO showed the same splitting spectral pattern. Job's plots from visible spectra showed the formation of the 11 complex and CD-data suggested the co-existence of the 21 MO-cdx complex. This splitting pattern showed the reversal of the signs when -cdx-ethyleneglycol-bis(epoxypropyl) ether was used and disappeared when larger host molecules and azo dyes were used. The splitting was explained by exciton interaction. 相似文献
966.
Coupled-column liquid chromatography with fluorescence detection was applied to the determination of o-phenylphenol and bitertanol residues in orange and banana fruits. After extraction with a mixture of acetone, dichloromethane-petroleum ether, and ethyl acetate, an extract aliquot of 100 microL was injected directly without any additional clean-up into the chromatographic system using two reversed phase C18 coupled columns. The LC-LC approach allowed automated sample clean up of the vegetal extracts, leading to a simple and rapid analytical procedure, with limits of quantification between 0.01 and 0.05 mg kg(-1). Recovery experiments performed on orange and banana samples fortified at different concentrations (0.01 - 4 mg kg(-1)) gave average recoveries between 70 and 113% with relative standard deviations lower than 15%. The procedure developed was finally applied to orange and banana samples from different geographical locations and the results were confirmed by GC-MS. 相似文献
967.
Churruca F SanMartin R Carril M Urtiaga MK Solans X Tellitu I Domínguez E 《The Journal of organic chemistry》2005,70(8):3178-3187
Novel dibenzo[a,c]phenanthridines are prepared regioselectively by the application of a straightforward synthetic pathway, starting from new 3,4-diaryl- and 3,4-dihydro-3,4-diarylisoquinolines prepared via Ritter-type heterocyclization and the more classical two-step reductive amination/Bischler-Napieralski cyclization of triarylethanones, respectively. A comparative study of nonphenolic oxidative coupling methodologies provides a highly efficient procedure, based on the hypervalent iodine reagent phenyliodine(III) bis(trifluoroacetate) (PIFA), to accomplish the final coupling step. 相似文献
968.
Moreno-Cid A Yebra MC Cancela S Cespón RM 《Analytical and bioanalytical chemistry》2003,377(4):730-734
Iron was extracted on-line from solid meat samples by a simple and rapid continuous ultrasound-assisted extraction system (CUES). The CUES is connected to a flow injection manifold, which allows the on-line flame atomic absorption spectrometric determination of iron. A Plakett–Burman design was used for the optimisation of the CUES. The method achieved a total sampling frequency of 11 samples per hour with a relative standard deviation for the complete procedure of 0.4%. The detection limit was 0.6 g g–1 (dry mass) for a sample amount of 30 mg. Accurate results were obtained by measuring the certified reference materials BCR-186 (pig kidney) and BCR-184 (bovine muscle). The analytical procedure was applied to different real meat samples with satisfactory results. 相似文献
969.
Seghezzo L Trupiano AP Liberal V Todd PG Figueroa ME Gutiérrez MA Da Silva Wilches AC Iribarnegaray M Guerra RG Arena A Cuevas CM Zeeman G Lettinga G 《Applied biochemistry and biotechnology》2003,109(1-3):167-180
A pilot-scale sewage treatment system consisting of two upflow anaerobic sludge bed (UASB) reactors followed by five waste stabilization ponds (WSPs) in series was studied under subtropical conditions. The first UASB reactor started up in only 1 mo (stable operation, high chemical oxygen demand [COD] removal efficiency, low volatile fatty acids concentration in the effluent, alkalinity ratio above 0.7, biogas production above 0.1 Nm3/kg of CODremoved). Removal efficiencies up to 90% were obtained in the anaerobic steps at a hydraulic retention time of 6 + 4 h (80% removal in the first step). Fecal coliform removal in the whole system was 99.9999% (99.94% in anaerobic steps and 99.98% in WSPs). COD balances over UASB reactors are provided. A minimum set of data necessary to build COD balances is proposed. Intermittent sludge washout was detected in the reactors with the COD balances. Sludge washout from single-step UASB reactors should be monitored and minimized in order to ensure constant compliance with discharge standards, especially when no posttreatment is provided. The system combined high COD and fecal coliform removal efficiency with an extremely low effluent concentration, complying with discharge standards, and making it an attractive option for sewage treatment in subtropical regions. 相似文献
970.
Coleman KS Bailey SR Fogden S Green ML 《Journal of the American Chemical Society》2003,125(29):8722-8723
Single-walled carbon nanotubes have been cyclopropanated under Bingel reaction conditions, and the functionalized nanotubes have been characterized by atomic force microscopy using "chemical tagging" techniques. 相似文献