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11.
Jennifer S.K. Chan Anthony Y.C. Kuk Carrie H.K. Yam 《Journal of multivariate analysis》2005,94(2):300-312
Geyer (J. Roy. Statist. Soc. 56 (1994) 291) proposed Monte Carlo method to approximate the whole likelihood function. His method is limited to choosing a proper reference point. We attempt to improve the method by assigning some prior information to the parameters and using the Gibbs output to evaluate the marginal likelihood and its derivatives through a Monte Carlo approximation. Vague priors are assigned to the parameters as well as the random effects within the Bayesian framework to represent a non-informative setting. Then the maximum likelihood estimates are obtained through the Newton Raphson method. Thus, out method serves as a bridge between Bayesian and classical approaches. The method is illustrated by analyzing the famous salamander mating data by generalized linear mixed models. 相似文献
12.
Nathan Bloomfield 《代数通讯》2013,41(2):765-775
To each commutative ring R we can associate a zero divisor graph whose vertices are the zero divisors of R and such that two vertices are adjacent if their product is zero. Detecting isomorphisms among zero divisor graphs can be reduced to the problem of computing the classes of R under a suitable semigroup congruence. Presently, we introduce a strategy for computing this quotient for local rings using knowledge about a generating set for the maximal ideal. As an example, we then compute Γ(R) for several classes of rings; with the results in [4] these classes include all local rings of order p 4 and p 5 for prime p. 相似文献
13.
Carrie L.K. Gilbert 《Tetrahedron》2005,61(35):8339-8344
l,l-Puromycin, a diastereomer of the natural peptidyl nucleoside antibiotic puromycin, has been synthesized from l-xylose in 13 steps. 相似文献
14.
Lau JK Wong CH Ng PS Siu FM Ma NL Tsang CW 《Chemistry (Weinheim an der Bergstrasse, Germany)》2003,9(14):3383-3396
The potassium cation affinities (PCAs) of 136 ligands (20 classes) in the gas phase were established by hybrid density functional theory calculations (B3-LYP with the 6-311+G(3df,2p) basis set). For these 136 ligands, 70 experimental values are available for comparison. Except for five specific PCA values-those of phenylalanine, cytosine, guanine, adenine (kinetic-method measurement), and Me(2)SO (by high-pressure mass spectrometric equilibrium measurement)-our theoretical estimates and the experimental affinities are in excellent agreement (mean absolute deviation (MAD) of 4.5 kJ mol(-1)). Comparisons with previously reported theoretical PCAs are also made. The effect of substituents on the modes of binding and the PCAs of unsubstituted parent ligands are discussed. Linear relations between Li+/Na+ and K+ affinities suggest that for the wide range of ligands studied here, the nature of binding between the cations and a given ligand is similar, and this allows the estimation of PCAs from known Li+ and/or Na+ affinities. Furthermore, empirical equations relating the PCAs of ligands with their dipole moments, polarizabilities (or molecular weights), and the number of binding sites were established. Such equations offer a simple method for estimating the PCAs of ligands not included in the present study. 相似文献
15.
Arwen R. Pearson Reinhard Pahl Elena G. Kovaleva Victor L. Davidson Carrie M. Wilmot 《Journal of synchrotron radiation》2007,14(1):92-98
X‐ray exposure during crystallographic data collection can result in unintended redox changes in proteins containing functionally important redox centers. In order to directly monitor X‐ray‐derived redox changes in trapped oxidative half‐reaction intermediates of Paracoccus denitrificans methylamine dehydrogenase, a commercially available single‐crystal UV/Vis microspectrophotometer was installed on‐line at the BioCARS beamline 14‐BM‐C at the Advanced Photon Source, Argonne, USA. Monitoring the redox state of the intermediates during X‐ray exposure permitted the creation of a general multi‐crystal data collection strategy to generate true structures of each redox intermediate. 相似文献
16.
Zhou L Thompson R Reamer RA Miller C Welch C Ellison DK Wyvratt JM 《Journal of chromatography. A》2003,987(1-2):409-420
The possible mechanisms for the chiral recognition of 2(S)-(3,5-bis-trifluoromethyl-phenyl)-2-[3(S)-(4-fluorophenyl)-4-(1H-[1,2,4]triazol-3-ylmethyl)-morpholin-2(R)-yloxy]-ethanol (compound A) and its enantiomer with native gamma-cyclodextrin (gamma-CD) were investigated using capillary electrophoresis (CE), reversed-phase liquid chromatography (RPLC), proton (1H), fluorine (19F) and carbon (13C) nuclear magnetic resonance spectroscopy (NMR), electrospray mass spectrometry (ESI-MS) and circular dichroism (CD). All experiments provided clear evidence of the formation of diastereomeric complexes between the enantiomers and gamma-CD. Proton, fluorine and carbon NMR spectra suggested that both aromatic rings, with mono-fluoro and bis-tri-fluoro functional groups, on the guest molecule were partially included into the cavity of the gamma-CD. ESI-MS spectra indicated that the diastereomeric complexes have a 1:1 stoichiometric ratio. The binding constants of the diastereomeric complexes obtained by CE, RPLC and CD were compared. The effects of the gamma-CD concentration, organic modifiers and temperature on the CE-chiral separation were also investigated. 相似文献
17.
Brandon J. O'Neill David H. K. Jackson Dr. Anthony J. Crisci Carrie A. Farberow Fengyuan Shi Dr. Ana C. Alba‐Rubio Dr. Junling Lu Dr. Paul J. Dietrich Dr. Xiangkui Gu Dr. Christopher L. Marshall Prof. Peter C. Stair Dr. Jeffrey W. Elam Dr. Jeffrey T. Miller Prof. Fabio H. Ribeiro Prof. Paul M. Voyles Prof. Jeffrey Greeley Prof. Manos Mavrikakis Prof. Susannah L. Scott Prof. Thomas F. Kuech Prof. James A. Dumesic 《Angewandte Chemie (International ed. in English)》2013,52(51):13824-13824
18.
Carrie A. Delcomyn Howard S. Weinberg Philip C. Singer 《Journal of chromatography. A》2001,920(1-2):213-219
A user-friendly ion chromatography method in conjunction with a post-column reaction (PCR) achieves practical quantitation limits for the oxyhalides bromate and chlorite of 0.05 μg/l and 0.10 μg/l, respectively. This level of measurement allows for the accurate assessment of bromate contributed to finished drinking waters that have been chlorinated using sodium hypochlorite. The target sensitivity of oxyhalides in the presence of other major ion species typically found in drinking water is achieved by PCR using excess bromide under acidic conditions to form a tribromide species that is detected by ultraviolet spectrometry. The method setup involves non-hazardous materials, as opposed to other recently developed methods that employ somewhat hazardous chemicals for generating the reaction necessary for the detection of bromate at sub-μg/l levels. No pretreatment of the samples is required, other than filtration and quenching of oxidant residual. 相似文献
19.