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141.
Indrani Mitra Partha Pratim Roy Supratik Kar Probir Kumar Ojha Kunal Roy 《Journal of Chemometrics》2010,24(1):22-33
Validation is a crucial aspect for quantitative structure–activity relationship (QSAR) model development. External validation is considered, in general, as the most conclusive proof of predictive capacity of a QSAR model. In the absence of truly external data set, external validation is usually performed on test set compounds, which are members of the original data set but not used in model development exercise. In the case of small data sets, QSAR researchers experience problem in model development due to the fact that the developed models may be less reliable on account of the small number of training set compounds and such models may also show poor external predictability because the models may not have captured all necessary features required for the particular structure–activity relationships. The present paper attempts to show that ‘true r(LOO)’ statistic calculated based on the model derived from the undivided data set with application of variable selection strategy at each cycle of leave‐one‐out (LOO) validation may reflect external validation characteristics of the developed model thus obviating the requirement of splitting of the data set into training and test sets. This approach may be helpful in the case of small data sets as it uses all available data for model development and validation thus making the resulting model more reliable. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
142.
The GC monitoring of green house gases is a challenging task because the concentration of organic species such as methane are relatively low (ppm to ppb) and their analysis requires some level of preconcentration. Since methane is highly volatile, it is not easily retained on conventional sorbents. In this paper we present multiwalled carbon nanotubes (MWNTs) as an effective sorbent for a microtrap designed for methane preconcentration. Its performance was compared to other commercially available carbon based sorbents, and it was found to be the most effective sorbent in terms of breakthrough volume and enthalpy of adsorption. 相似文献
143.
Kinsuk Das Tarak Nath Mandal Somnath Roy Samik Gupta Anil Kumar Barik Partha Mitra Arnold L. Rheingold Susanta Kumar Kar 《Polyhedron》2010
The varying coordination modes of the title ligand, L [5-methyl-1-(pyridin-2-yl)-N′-[pyridin-2-ylmethylidene]pyrazole-3-carbohydrazide] towards the different metal centers is reported by preparation and characterization of Cu(II), Zn(II) and Cd(II) complexes, [Cu(L)NO3.H2O](NO3) (1) [Zn(L)2](ClO4)2·2DMF (2) and [Cd(L)(I)2] (3) respectively. In 1, the neutral ligand serves as tetradentate 4 N donor where both pyridine and pyrazole nitrogen atoms of pyridyl–pyrazole part are coordinatively active, leaving the carbonyl oxygen of the carbohydrazide part inactive. The same pyridine and pyrazole N atoms remain abstained from the coordination process towards the Zn(II) and Cd(II) metal centers. For 2 and 3 the ligand behaves as a tridentate NNO donor where the two nitrogen atoms come from azomethine, pyridine of pyridine-2-carbaldehyde parts and O from carbonyl oxygen atoms (carbohydrazide part). The complex 1 and 2 are distorted octahedral while complex 3 adopts distorted square pyramidal geometry. All the complexes are X-ray crystallographically characterized. 相似文献
144.
The synthesis of two N-aryl substituted 2-silaimidazolidenes 9a, b by metal-reduction of the appropriate silicon(IV) heterocycles is reported. Structural as well as spectroscopic data obtained for the N-aryl substituted N-heterocyclic silylenes (NHSi) are very close to those obtained previously for their N-alkyl substituted counterparts. NHSis 9a, b are used as starting materials for the synthesis of a series of dichalcogenadisiletanes 19-24 and for of a mono silylene tungsten complex 29. The reactivity studies revealed only marginally differences between the N-aryl substituted NHSis 9a, b and previously described N-alkyl substituted silylenes. 相似文献
145.
This paper is concerned with the subjective perception of video coding artifacts in H.264/AVC encoded and decoded video. Our objective is to model the perceived annoyance of such low bit rate video sequences as a function of perceived artifact strength. We introduce a new method for determining this function and apply it to the data from two psychophysical experiments. Both experiments produced numerical judgments of the subjectively perceived annoyance of artifact combinations and the perceived strength of the respective coding artifacts. Our method produces a discrete multi-dimensional representation of the relationships in the data from which the function relating annoyance to artifact strength is derived. The method is applied to the data of the first experiment and the resulting function is shown to describe the data from the second experiment as well. 相似文献
146.
Rupam Sarma Pradip Chowdhury Chaitanya Bikkina Sasidhar Gumma Jubaraj B. Baruah 《Journal of chemical crystallography》2010,40(10):892-896
Abstract
The structural aspects of one-dimensional coordination polymer (1) of nickel(II) with 1,3,5-benzene tricarboxylate and a three-dimensional interpenetrating coordination polymer (2) of zinc(II) with 1,4-benzenedicarboxylate ligand are studied by single crystal X-ray diffraction analysis. Coordination polymer (1) forms a hydrogen bonded three dimensional network structures. The coordination polymer 1 having a composition [Ni3(TMA)2(H2O)12] n where (TMA = trimesate anion), crystallizes in monoclinic crystal system with C2 space group and has a/?, 17.3387(4); b/?, 12.8748(4); c/?, 6.5302(2); β/°111.620(2); V/?3, 1355.20(7). The zinc coordination polymer 2 crystal system is orthorhombic, with space group Pbca. It has a/?, 14.5049(3); b/?, 17.1616(3); c/?, 18.1389(4); V/?3, 4515.27(16). The 1,4-benzenedicarboxylate three dimensional coordination polymer of zinc(II) comprises of novel hydroxo bridged tetranuclear zinc(II) secondary building units and has a composition [Zn2(C6H4C2O4)1.5{(CH3)2SO}2(OH)] n . Topological analysis of the three dimensional coordination polymer 2 shows that it has a two fold interpenetrating net topology. 相似文献147.
The aim in our article is to introduce the notion of statistical convergence and statistically Cauchy sequences in intuitionistic fuzzy n-normed linear spaces. The paper shows that some properties of statistical convergence of real sequences also hold for sequences in this space. Characterization for statistically convergent and statistically Cauchy sequences is also given. Further, the concept of statistical limit points and statistical cluster points are introduced and their relation with limit points of sequences have been investigated. 相似文献
148.
Abhas Mitra 《Foundations of Physics》2011,41(9):1454-1461
We emphasize that the pressure related work appearing in a general relativistic first law of thermodynamics should involve
proper volume element rather than coordinate volume element. This point is highlighted by considering both local energy momentum conservation equation
as well as particle number conservation equation. It is also emphasized that we are considering here a non-singular fluid governed by purely classical general relativity. Therefore, we are not considering here any semi-classical or quantum
gravity which apparently suggests thermodynamical properties even for a (singular) black hole. Having made such a clarification,
we formulate a global first law of thermodynamics for an adiabatically evolving spherical perfect fluid. It may be verified
that such a global first law of thermodynamics, for a non-singular fluid, has not been formulated earlier. 相似文献
149.
We obtain, by extensive direct numerical simulations, time-dependent and equal-time structure functions for the vorticity, in both quasi-Lagrangian and Eulerian frames, for the direct-cascade regime in two-dimensional fluid turbulence with air-drag-induced friction. We show that different ways of extracting time scales from these time-dependent structure functions lead to different dynamic-multiscaling exponents, which are related to equal-time multiscaling exponents by different classes of bridge relations; for a representative value of the friction we verify that, given our error bars, these bridge relations hold. 相似文献
150.
We present a natural framework for studying the persistence problem in two-dimensional fluid turbulence by using the Okubo-Weiss parameter Λ to distinguish between vortical and extensional regions. We then use a direct numerical simulation of the two-dimensional, incompressible Navier-Stokes equation with Ekman friction to study probability distribution functions (PDFs) of the persistence times of vortical and extensional regions by employing both Eulerian and Lagrangian measurements. We find that, in the Eulerian case, the persistence-time PDFs have exponential tails; by contrast, this PDF for Lagrangian particles, in vortical regions, has a power-law tail with an exponent θ=2.9±0.2. 相似文献