Computer Program Abstracts

NASA also publishes Computer Program Abstracts, an announcement bulletin which advises of aerospace-developed computer programs available for adaptation to industrial or civil use. 

This becomes particularly clear to the student of Quantum Mechanics. His previous experience was probably that functions specified an action on some specified number to produce another number. This notion was quickly replaced by regarding (wave-)functions as objects, to be acted upon by operators to produce other functions. After a while it becomes clear that it is often much more profitable to regard the operators as objects, to be combined by composition and commutation rules and perhaps mapped onto each other by functions. Any of these levels of abstraction can be found also in computer programs. 

Devillers et al. (1996) have commented that most QSARs for the prediction of BCF perform similarly up to log Kow 6. In view of the fact that the computer program BCFWIN version 2.14 is freely available from the EPA website (www.epa.gov/oppt/exposure/docs/episuitedl.htm), it is recommended that this be used for BCF prediction for chemicals with log < 6 the proviso is that highly reactive chemicals will probably have a higher than predicted BCF, perhaps by up to two orders of magnitude. BCFWIN requires that the chemical structure be input using Simplified Molecular Line Entry System (SMILES) notation (Weininger, 1988) or as a Chemical Abstracts Service (CAS) number. 

Because of the broad base from which Chemical Abstracts indexes work, computer programs, in the form of technical reports, may be referenced. In such cases, CASSI format would be appropriate. 

Abstract We present an explicit list of relevant formulae connecting the various coordinate sets for the representation of the potential energy surface of triatomic systems. The connections are made to those coordinates which give the potential energy surface dependence on the internuclear distances. Reference will also be made to computer programs which are made available on the Internet. Applications are indicated for molecular and chemical physics. 

Lund, O., M. Nielsen, C. Lundegaard, and R Woming. 2002. CPHmodels 2.0 X3M a computer program to extract 3D models. Abstract A102. CASP5 Conference, Asilomar, CA. 

Both infrared and mass spectroscopy produce complex band patterns that require comparison to reference spectra for identification. Peak position data have been abstracted from published spectra in both disciplines, and computer programs to retrieve the data in the file are highly effective. As Raman spectroscopy becomes more prevalent the same approach may be expected for it. 

The starting point for the development of graphic 3D simulation systems was the problem of planning the use of robots and offline programming. Independent modules or simulation modules integrated into CAD system were created. To enable a simulation to be conducted, the planned or real robot system must first be generated and depicted as a model in the computer. The abstraction level of the simulation model created must be adjusted to the required imitation as detailed as necessary, as abstract as possible. Once the model has been completed, an infinite number of simulations can be carried out and modifications made. The objective is to improve the processes and eliminate the possibility of planning mistakes. 

Abstracts describe only those programs which have been packaged and placed in the ACC library. Summaries, on the other hand, are used to describe computer programs at the specification stage, under development, being checked out, in use, or available at Commission offices, laboratories, and contractor installations. Any completed programs described in a... 

Three different approaches have been used for computer-assisted interpretations of chemical data. 1. Heuristic methods try to formulate computer programs working in a similar way as a chemist would solve the problem. 2. Retrieval methods have been successfully used for library search (an unknown spectrum is compared with a spectral library). 3. Pattern recognition methods are especially useful for the classification of objects (substances, materials) into discrete classes on the basis of measured features. A set of characteristic features (e.g. a spectrum) of an object is considered as an abstract pattern that contains information about a not directly measurable property (e.g. molecular structure or biological activity) of the object. Pure pattern recognition methods try to find relationships between the pattern and the "obscure property" without using chemical knowledge or chemical prejudices. 

To make selection of pertinent documents from the world literature easier, a computer program has been prepared for storing descriptive text and numerical data. The resulting library of integral experiments currently contains about 1500 references, abstracts, and... 

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