Data interchange structures

An attribute, that can describe any property given by a=< name, value >, where value is any value representable by a structured string character following the ECMA-404 JSON Data Interchange Standard syntax. 

In the IPCM calculations, the molecule is contained inside a cavity within the polarizable continuum, the size of which is determined by a suitable computed isodensity surface. The size of this cavity corresponds to the molecular volume allowing a simple, yet effective evaluation of the molecular activation volume, which is not based on semi-empirical models, but also does not allow a direct comparison with experimental data as the second solvation sphere is almost completely absent. The volume difference between the precursor complex Be(H20)4(H20)]2+ and the transition structure [Be(H20)5]2+, viz., —4.5A3, represents the activation volume of the reaction. This value can be compared with the value of —6.1 A3 calculated for the corresponding water exchange reaction around Li+, for which we concluded the operation of a limiting associative mechanism. In the present case, both the nature of [Be(H20)5]2+ and the activation volume clearly indicate the operation of an associative interchange mechanism (156). 

It is naive because the getCompounds method of CompoundLibrary class returns a concrete data type—ArrayList—instead of an abstraction. If for some reason the developer of CompoundLibrary class decides to switch compoundList to a Vector, or a LinkedList, or some other customized List implementation, the clients of CompoundLibrary class all need to change because none of these implementations are interchangeable. This kind of coupling between the internal data structure of a class and its clients is not desirable and can be avoided by using better abstractions to hide CompoundLibrary s implementation details with their interfaces. 

Amidic groups were also incorporated into the structure of receptor 37 [67]. This receptor was used for the complexation of substrates capable of quick interchange between their conformational enantiomers in solution. These guests can be fixed in the cavity of 37 predominantly in one of the possible enantiomeric conformations. Using CD spectroscopy, an increase in the amount of (S)-helical bilirubin (BR) conformer upon addition of (+)-37 was observed. The (R)-helical conformer was preferred on adding (-)-37. The complexation constants were determined from CD spectroscopy data 6.4X105 and 6.9X105 M 1... 

There are two competing and equivalent nomenclature systems encountered in the chemical literature. The description of data in terms of ways is derived from the statistical literature. Here a way is constituted by each independent, nontrivial factor that is manipulated with the data collection system. To continue with the example of excitation-emission matrix fluorescence spectra, the three-way data is constructed by manipulating the excitation-way, emission-way, and the sample-way for multiple samples. Implicit in this definition is a fully blocked experimental design where the collected data forms a cube with no missing values. Equivalently, hyphenated data is often referred to in terms of orders as derived from the mathematical literature. In tensor notation, a scalar is a zeroth-order tensor, a vector is first order, a matrix is second order, a cube is third order, etc. Hence, the collection of excitation-emission data discussed previously would form a third-order tensor. However, it should be mentioned that the way-based and order-based nomenclature are not directly interchangeable. By convention, order notation is based on the structure of the data collected from each sample. Analysis of collected excitation-emission fluorescence, forming a second-order tensor of data per sample, is referred to as second-order analysis, as compared with the three-way analysis just described. In this chapter, the way-based notation will be arbitrarily adopted to be consistent with previous work. 

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