1-based approach

Plenary 2. S A Asher et al, e-mail address asher ,vms.cis.pitt.edu/asher+ (RRS, TRRRS). UV RRS is used to probe methodically the secondary structure of proteins and to follow unfolding dynamics. Developing a library based approach to generalize the mediod to any protein. 

Additionally, as in all Tl-based approaches, the free energy differences are linear functions of the potential. Thus non-rigorous decompositions may be made into contributions from the different potential energy terms, parts of system and individual coordinates, providing valuable insight into the molecular mechanisms of studied processes [8, 9, 10). 

The program system COBRA [118, 119] can be regarded as a rule- and data-based approach, but also applies the principles of fragment-based (or template-based) methods extensively (for a detailed description sec Chapter 11, Sections 7.1 and 7.2 in the Handbook). COBRA uses a library of predefined, optimized 3D molecular fragments which have been derived from crystal structures and foi ce-field calculations. Each fi agment contains some additional information on... 

Simulated Annealing-based solutions [19] are conceptually the same as Genetic Algorithm-based approaches. However, the SA-based techniques, in our experience, are more sensitive to the initial settings of the parameters. Nevertheless, once the correct ones are found, the method can achieve the efficiency of GA-based solutions. We must point out that SA-based solutions have never outperformed the GA-based ones in our studies. Much of what has been mentioned regarding the GA-based solutions is also relevant for the SA technique, particularly, with respect to the cost functions. 

The Rekker approach is still used with revised Z/ systems, e.g., in the software program Z/SYBYL [8]. Over recent decades various other substructure-based approaches have been developed that are mostly implemented and available as computer programs. 

The Japanese program system AlPHOS is developed by Funatsu s group at Toyo-hashi Institute of Technology [40]. AlPHOS is an interactive system which performs the retrosynthetic analysis in a stepwise manner, determining at each step the synthesis precursors from the molecules of the preceding step. AlPHOS tries to combine the merits of a knowledge-based approach with those of a logic-centered approach. 

Rule-based Approaches Using Secondary Structure Prediction... 

Ihe rule-based approach to protein structure prediction is obviously very reliant on th quality of the initial secondary structure prediction, which may not be particularly accurate The method tends to work best if it is known to which structural class the protein belongs this can sometimes be deduced from experimental techniques such as circular dichroism... 

A major potential drawback with cluster analysis and dissimilarity-based methods f selecting diverse compounds is that there is no easy way to quantify how completel one has filled the available chemical space or to identify whether there are any hole This is a key advantage of the partition-based approaches (also known, as cell-bas( methods). A number of axes are defined, each corresponding to a descriptor or son combination of descriptors. Each axis is divided into a number of bins. If there are axes and each is divided into b bins then the number of cells in the multidimension space so created is ... 

Two noncalculus-based approaches to discovering the Beer-Lambert law are found in the following papers. 

In the previous section we described several internal methods of quality assessment that provide quantitative estimates of the systematic and random errors present in an analytical system. Now we turn our attention to how this numerical information is incorporated into the written directives of a complete quality assurance program. Two approaches to developing quality assurance programs have been described a prescriptive approach, in which an exact method of quality assessment is prescribed and a performance-based approach, in which any form of quality assessment is acceptable, provided that an acceptable level of statistical control can be demonstrated. 

In a performance-based approach to quality assurance, a laboratory is free to use its experience to determine the best way to gather and monitor quality assessment data. The quality assessment methods remain the same (duplicate samples, blanks, standards, and spike recoveries) since they provide the necessary information about precision and bias. What the laboratory can control, however, is the frequency with which quality assessment samples are analyzed, and the conditions indicating when an analytical system is no longer in a state of statistical control. Furthermore, a performance-based approach to quality assessment allows a laboratory to determine if an analytical system is in danger of drifting out of statistical control. Corrective measures are then taken before further problems develop. 

Once a control chart is in use, new quality assessment data should be added at a rate sufficient to ensure that the system remains in statistical control. As with prescriptive approaches to quality assurance, when a quality assessment sample is found to be out of statistical control, all samples analyzed since the last successful verification of statistical control must be reanalyzed. The advantage of a performance-based approach to quality assurance is that a laboratory may use its experience, guided by control charts, to determine the frequency for collecting quality assessment samples. When the system is stable, quality assessment samples can be acquired less frequently. 

Historically, the discovery of one effective herbicide has led quickly to the preparation and screening of a family of imitative chemicals (3). Herbicide developers have traditionally used combinations of experience, art-based approaches, and intuitive appHcations of classical stmcture—activity relationships to imitate, increase, or make more selective the activity of the parent compound. This trial-and-error process depends on the costs and availabiUties of appropriate starting materials, ease of synthesis of usually inactive intermediates, and alterations of parent compound chemical properties by stepwise addition of substituents that have been effective in the development of other pesticides, eg, halogens or substituted amino groups. The reason a particular imitative compound works is seldom understood, and other pesticidal appHcations are not readily predictable. Novices in this traditional, quite random, process requite several years of training and experience in order to function productively. 

In a biotechnology-based approach, Japanese workers have reported on the microbial conversion of 2-methylnaphthalene to both 2-methyl-1-naphthol and menadione by Jiodococcus (64). The intermediate 2-methyl-1-naphthol can readily be converted to menadione by a variety of oxidizing agents such as heteropoly acids (65) and copper chloride (66). A review of reagents for oxidizing 2-methylnaphthalene and naphthol is available (67). 

J) the atmosphere inside a particular reactor contains hydrogen, and (4) the reactor is at a high temperature, the additional fact that air has leaked into the feed to the reactor leads to the conclusion that an explosion can take place. The conclusion is based on applying deductive logic to the known facts. This is representative of the logic-based approach to knowledge-based systems. 

The certainty factor approach has been among the more popular rule-based approaches to uncertainty. However, although it is easy to apply given the individual CFs, acquiring the raw CFs from the experts is often quite difficult. Further, although the formulas for CF combination are mathematically appealing, they often have no relation to the ways in which experts combine evidence to arrive at conclusions. Some of the task-specific approaches discussed later address uncertainty combination in a more intuitive way (35). 

J. R. Whiteley andj. F. Davis, "QuaHtative Interpretation of Sensor Patterns using a Similarity-Based Approach," paper presented at the IFAC Symposium on On-Eine Fault Detection and Supervision in the Chemical Process Industries, Newark, Del., Apr. 1992. 

The first three of these are solely X T.E-based approaches, involving a series of simple distillation operations and recycles. The final approach also relies on distillation (X T.E), but also exploits another physical phenomena, liqnid-hqnid phase formation (phase splitting), to assist in entrainer recovery. This approach is the most powerful and versatile. Examples of industrial uses of azeotropic distillation grouped by method are given in Table 13-18. 

---