Computer manipulation

In this book, we concentrate largely on methods for the computer manipulation of small and medium-sized molecules, molecules of up to a few hundred or thousand atoms. We do this to develop an understanding of the methods available for the processing of information on chemical compounds and reactions. However, many of these methods can also be applied to macromolecules such as proteins and nucleic acids. 

The ion-trap and Q-ToF instruments are, because of the way that they operate, unable to carry out precursor-ion scans. Computer manipulation of data generated during product-ion scans of the Q-ToF system, however, can yield equivalent data to that produced directly by precursor-ion scans on other instruments and an evaluation of this software-based approach has been carried out [14],... 

Background-subtracted spectrum A mass spectrum from which ions arising from species other than the analyte have been removed by computer manipulation. 

Graphs may be represented in algebraic form as matrices [3-5]. This numerical description of the structure of chemical compounds is essential for the computer manipulation of molecules and for the calculation of various topological indices and graph descriptors [6]. The computation of the E-state indices is based on the adjacency and distance matrices. 

Hermans, J. and McQueen, J. E. (1974). Computer manipulation of (macro)molecules with the method of local change. Acta Crystallogr. A 30,730-739. 

Although the example of FCP1 is fictitious, it is typical of the problems associated with the definition of the targets in process development work. The complexity and inter-related nature of the many factors involved, when there are many alternative pathways, makes it a subject eminently suited to treatment by computer manipulation and commercial software is available. 

Because the EG G PARC optical-multichannel analyzer (OMA) has been specifically designed to operate with OIDs, it will be frequently referred to in the following discussion, where various computer manipulations are described and assessed. 

Chavez, M.J. and Romanesco, D.J., Fire retarded plastics Computer manipulation and video cone calorimeter data, Proceedings of the 1995 Fall Conference of the Fire Retardant Chemical Association, Rancho Mirage, CA, Technomic Publishing Co., Lancaster, PA, October 29-November 1, 1995, p. 169. 

One area in which the novel definition of Clar structures may have an advantage over the geometrical counterpart is in computer manipulations with Kekule and Clar structures. There are several algorithms and computer programs that enumerate, and even construct, all Kekule valence structures for benzenoid hydrocarbons [9]. These programs can now be combined with evaluation of the degree of freedom of Kekule structure, and such information can be combined into a scheme to produce list of Clar valence structures. 

In 1993 free-radical formation in adenosine and some pyrimidines was investigated by ESR spectroscopy after bombardment with heavy ions at 100 K <93MI 711-02). Spectra were observed at 77 K, after irradiation at 100 K, upon annealing to 300 K and storage at 300 K. Individual radical patterns were isolated from the spectra by computer manipulation and assigned to structures by powder simulation based on literature data. Adenosine exhibits two H-addition radicals at C-2 and C-8. Reactions of C-6 and N-9 substituted purines with OH radicals have been studied by pulse radiolysis <87JPC4138>. 

The computer manipulates the solenoid valves and flow controllers to perform measurement and calibrations sequences automatically. In a typical sequence the valve system is commanded... 

The present approach offers definite advantages for the computer manipulation of... 

If further data manipulation is envisaged Naperian logarithms are preferred (i.e. to base e rather than base 10) since data in this form lend themselves to computer manipulation, particularly if the notation popular in Germany is used [95]. If a log to the base 10 abscissa is used the area under the frequency curve decreases from 100 to 43.4 units in this case [see equations (2.24)]. 

Although this system seems cumbersome to people who are used to the decimal notation system, it is perfectly suited for the ways that computers manipulate electric currents to process large quantities of data at very fast rates. 

This section examines some of the spectrometer procedures that relate to the collection, digitisation and computational manipulation of NMR data, including some of the fundamental parameters that define the way in which data is acquired. Such technicalities may not seem relevant to anyone who does not consider themselves a spectroscopist, but the importance of understanding a few basic relationships between experimental parameters comes fi-om the need to recognise spectmm artefacts or corrupted data that can result from inappropriate parameter settings and to appreciate the limitations inherent in NMR measurements. Only then can one make full and appropriate use of the spectroscopic information at hand. 

R for r-bond to another carbon P for p-bond to carbon and Z for bond (r- or p-) to electronegative heteroatom. The numbers of each kind of attachment are then h, r, p, z, respectively, and add up to four. This is summarized in Figure 3, which also indicates that, if its skeleton is known and numbered, any molecule can be described by a digital zp-list, generalizing its functionality, over the numbered skeletal atoms. This yields a specific, though abstracted, full description of any molecule in a linear bit list suited to computer manipulation. The skeleton itself is digitally... 

The computer manipulates the data received and generates the images. 

Durbin-Watson Test Performed Manually, with Computer Manipulation, Example 3.1... 

Digitization. The conversion of an analog voltage to a digital, binary number amenable to subseguent computational manipulation. 

If language or numbers represent artificial means of human communication, then graphic display is a more fundamental mode. It is at the same time more powerful and easier to understand - an unusual combination of positives. Computer manipulation of graphics has always been more difficult than the common alphanumeric computation and this has been an impediment. As technology improves however, generation of graphics has become simpler... 

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