Perceiving

It was reahzed quite some decades ago that the amount of information accumulated by chemists can, in the long run, be made accessible to the scientific community only in electronic form in other words, it has to be stored in databases. This new field, which deals with the storage, the manipulation, and the processing of chemical information, was emerging without a proper name. In most cases, the scientists active in the field said they were working in "Chemical Information . However, as this term did not make a distinction between librarianship and the development of computer methods, some scientists said they were working in "Computer Chemistry to stress the importance they attributed to the use of the computer for processing chemical information. However, the latter term could easily be confused with Computational Chemistry, which is perceived by others to be more limited to theoretical quantum mechanical calculations. 

Chetnoinformatics has matured to a sdentific discipline that will change - and in some cases has already changed - the way in which we perceive chemistry. The chemical and, in particular, the pharmaceutical industry are in high need of che-moinformatics specialists. Thus, this field has to be taught in academia, both in specialized courses on chemoinformatics and by integrating chemoinformatics into regular chemistry curricula. 

As was said in the introduction (Section 2.1), chemical structures are the universal and the most natural language of chemists, but not for computers. Computers woi k with bits packed into words or bytes, and they perceive neither atoms noi bonds. On the other hand, human beings do not cope with bits very well. Instead of thinking in terms of 0 and 1, chemists try to build models of the world of molecules. The models ai e conceptually quite simple 2D plots of molecular sti uctures or projections of 3D structures onto a plane. The problem is how to transfer these models to computers and how to make computers understand them. This communication must somehow be handled by widely understood input and output processes. The chemists way of thinking about structures must be translated into computers internal, machine representation through one or more intermediate steps or representations (sec figure 2-23, The input/output processes defined... 

Reactions belonging to the same reaction type are projected into coherent areas on the Kohonen map this shows that the assignment of reaction types by a chemist is also perceived by the Kohonen network on the basis of the electronic descriptors. This attests to the power of this approach. 

We shall discuss here the methods that have been developed for enabling the computer to perceive both complete chemical structures and fragments of them, as well as their mutual similarity. This is very important in many fields of chemistry, The recognition of flill structures is required routinely in everyday work with large databases. 

A limitation of the ap and tt descriptors is the specificity of the atom typing, e.g., benzoic acid and phenyltetrazole would not be perceived as very similar, even though carboxylates and tetrazoles are both anions at physiological pH. 

While you may not necessarily perceive the difference, HyperChem is designed to consist of two basic components d Ironi end an d a hack end. 

In Table 8.26, E° represents the redox potential at which the color change of the indicator would normally be perceived in a solution containing approximately 1A7H+. Lor a one-color indicator this is the potential at which the concentration of the colored form is just large enough to impart a visible color to the solution and depends on the total concentration of indicator added to the solution. If it is the reduced form of the indicator that is colorless, the potential at which the first visible color... 

Methyl yellow, p-dimethylaminoazobenzene, benzeneazodimethylaniline (indicator) dissolve 0.1 g in 200 mL alcohol pH range red 2.9-4.0 yellow. The color change from yellow to orange can be perceived somewhat more sharply than the change of methyl orange from orange to rose, so that methyl yellow seems to deserve preference in many cases. See also under methyl orange. 

When considering mathematical models of plates and shells, the authors clearly perceived the necessity for a reasonable compromise so that, on the one hand, the used models should describe the principle of a physical phenomenon and, on the other, they should be quite simple in order that the mathematical tool could be usefully employed. 

Some pioneering work has been done on the effect of particle size on mouthfeel and texture perception (31). When particles of food materials are smaller than 0.1 ]lni they impart no sense of substance and the consumer calls the product watery. Particles of 0.1—3.0 ]lni are sensed as a smooth rich fluid, but when the particles exceed 3 ]lni the food is perceived as chalky or powdery. By controlling particle size, deskable creaminess can be obtained (32). 

The aroma of fmit, the taste of candy, and the texture of bread are examples of flavor perception. In each case, physical and chemical stmctures ia these foods stimulate receptors ia the nose and mouth. Impulses from these receptors are then processed iato perceptions of flavor by the brain. Attention, emotion, memory, cognition, and other brain functions combine with these perceptions to cause behavior, eg, a sense of pleasure, a memory, an idea, a fantasy, a purchase. These are psychological processes and as such have all the complexities of the human mind. Flavor characterization attempts to define what causes flavor and to determine if human response to flavor can be predicted. The ways ia which simple flavor active substances, flavorants, produce perceptions are described both ia terms of the physiology, ie, transduction, and psychophysics, ie, dose-response relationships, of flavor (1,2). Progress has been made ia understanding how perceptions of simple flavorants are processed iato hedonic behavior, ie, degree of liking, or concept formation, eg, crispy or umami (savory) (3,4). However, it is unclear how complex mixtures of flavorants are perceived or what behavior they cause. Flavor characterization involves the chemical measurement of iadividual flavorants and the use of sensory tests to determine their impact on behavior. 

Human perception creates difficulty ia the characterization of flavor people often, if not always, perceive flavors differently due to both psychological and physiological factors. For example, certain aryl thiocarbamates, eg, phenylthiocarbamide, taste exceedingly bitter to some people and are almost tasteless to others (5). This difference is genetically determined, and the frequency of its occurrence differs from one population to another 40% of U.S. Caucasians are nontasters, whereas only 3% of the Korean population caimot perceive the strong bitter taste of the aryl thiocarbamates (6). Similar differences were found ia the sense of smell for compounds such as menthol, carvone, and ethyl butyrate (7). 

Exposure to a flavor over time always results in a decrease in the perceived intensity. This dynamic effect of flavorants, called adaptation, is a central part of the process by which people experience flavors in foods as well as in sensory tests. Measuring the dynamics of flavor perception is an emerging technology made possible by inexpensive computing. Called time-intensity analysis, these methods are finding wide appHcations in taste analysis. 

Flavor has been defined as a memory and an experience (1). These definitions have always included as part of the explanation at least two phenomena, ie, taste and smell (2). It is suggested that in defining flavor too much emphasis is put on the olfactory (smell) and gustatory (taste) aspects (3), and that vision, hearing, and tactile senses also contribute to the total flavor impression. Flavor is viewed as a division between physical sense, eg, appearance, texture, and consistency, and chemical sense, ie, smell, taste, and feeling (4). The Society of Flavor Chemists, Inc, defines flavor as "the sum total of those characteristics of any material taken in the mouth, perceived principally by the senses of taste and smell and also the general senses of pain and tactile receptors in the mouth, as perceived by the brain" (5). 

When food contains both sweet and bitter substances, the temporal pattern of reception, ie, the order in which sweet and bitter tastes are perceived, affects the total quaUtative evaluation. This temporal effect is caused by the physical location of taste buds. The buds responding to sweet are located on the surface and the tip of the tongue, the bitter in grooves toward the rear. Therefore, the two types of taste buds can be activated sequentially. 

Jiroma. The fragrance or odor of food, perceived by the nose by sniffing. In wines, the aroma refers to odors derived from the variety of grape, eg, muscat aroma. It is the overall odor impression as perceived by the nasal cavity. 

Jiutosmia. Disorder of the sense of smell in which odors are perceived when none are present. 

Compensation. The result of interaction of the components in a mixture of stimuli, each component of which is perceived as less intense than it would be alone. 

Convergence. The tendency of a test sample, regardless of quaUty, to be perceived as similar to prior sample(s) sometimes called the halo effect. 

Flavor. The sensation produced by a material taken into the mouth, perceived principally by the senses of taste and smell, but also by the common chemical sense produced by pain, tactile, and temperature receptors in the mouth. 

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