Chapter 5 Acronyms

Standard error Coefficient of determination Variance ratio (F test) 

Mean absolute percent error between observed and predicted values in the prediction Akaike s Information Criterion Mean square error Adjusted r square 

Physicochemical Property Definitions Standard electrode potential Standard reduction-oxidation potential 

Absolute value of the electrochemical potential between the ion and its first stable reduced state 

Negative logarithm of solubiUty product equilibrium constant of the corresponding metal sulphide Ion charge Effective ion charge Ionic potential 

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The function of this chapter is to review these methods with emphasis on the types of phenomenology involved and information obtained. Many of the effects are complicated, and full theoretical descriptions are still lacking. The wide variety of methods and derivative techniques has resulted in a veritable alphabet soup of acronyms. A short list is given in Table VIII-1 (see pp. 313-318) the lUPAC recommendations for the abbreviations are found in Ref. 1. 

Quantum chemists have devised efficient short-hand notation schemes to denote the basis set aseti in an ab initio calculation, although this does mean that a proliferation of abbrevia-liijii.s and acronyms are introduced. However, the codes are usually quite simple to under-sland. We shall concentrate on the notation used by Pople and co-workers in their Gaussian aerie-, of programs (see also the appendix to this chapter). 

As we have repeatedly seen in this chapter, proponents of computer simulation in materials science had a good deal of scepticism to overcome, from physicists in particular, in the early days. A striking example of sustained scepticism overcome, at length, by a resolute champion is to be found in the history of CALPHAD, an acronym denoting CALculation of PHAse Diagrams. The decisive champion was an American metallurgist, Larry Kaufman. 

Specific polymers discussed in this chapter and the type of column used for their characterization are summarized in Table 20.1. The polymers are categorized as nonionic, anionic, or cationic. The nomenclature (acronyms) used for the different polymer types are also listed in Table 20.1. 

It is traditional to divide quantum-mechanical molecular models into three broad bands depending on their degree of sophistication. There are sublevels within each band, and a great deal of jargon accompanied by acronyms. Many authors speak of the level of theory . The Hiickel independent electron model of Chapter 7 typifies the lowest level of theory, and authors sometimes refer to these models as empirical . The Hamiltonian is not rigorously defined, and neither are the basis functions. Nevertheless, these models have been able to produce impressive predictions and rationalizations. 

Thiamine is present in cells as the free form 1, as the diphosphate 2, and as the diphosphate of the hydroxyethyl derivative 3 (Scheme 1) in variable ratio. The component heterocyclic moieties, 4-amino-5-hydroxymethyl-2-methylpyrimidine (4) and 4-methyl-5-(2-hydroxyethyl)thiazole (5) are also presented in Scheme 1, with the atom numbering. This numbering follows the rules of nomenclature of heterocyclic compounds for the ring atoms, and is arbitrary for the substituents. To avoid the use of acronyms, compound 5 is termed as the thiazole of thiamine or more simply the thiazole. This does not raise any ambiguity because unsubstituted thiazole is encountered in this chapter. Other thiazoles are named after the rules of heterocyclic nomenclature. Pyrimidine 4 is called pyramine, a well established name in the field. A detailed account of the present status of knowledge on the biosynthesis of thiamine diphosphate from its heterocyclic moieties can be found in a review by the authors.1 This report provides only the minimal information necessary for understanding the main part of this chapter (Scheme 2). 

Recent work on thermoplastic vulcanizates (TPVs) will not be included in this chapter since it is being reviewed elsewhere in the book. Abbreviations for some mbbers and accelerators will be used throughout in place of their full names as shown in Table 11.1. Acronyms for other polymers and additives wUl be provided in the text as required. A short discussion of polymer miscibility and compatibUization of polymer blends will be provided for better appreciation of the subject. 

If you have the facility to acquire good quality spectra of the types discussed in this chapter and the one preceding it, then you should be well positioned to tackle virtually any problem that comes your way. We have covered what in our view are the most important and relevant techniques - but there are many others you may have heard of, all with their own enticing sounding acronyms. We ll now take a look at some of them and try to outline some of their potential uses as well as their shortcomings. 

A significant aid in the preparation of the second edition was the tremendous resources now available on the Internet for searching references to virtually any subject or key word within the scientific literature. For this reason, adding endless references to each chapter probably only would increase the size of the book by hundreds of pages, but add very little real value. Far better is for the reader to make use of pertinent Internet databases to search for key words, structure names, or reagent acronyms which can provide lists of hundreds or even thousands of additional references or links regarding any bioconjugation technique of interest. 

Tables 1 and 2 provide a list of recently proposed solvation models and classifies them according to the above scheme. For convenience, each row of the table is given a label. In some cases the label is based on a well established name or acronym (e.g., PCM, SMx), or an acronym to be used in this chapter. The acronyms to be used in labels are as follows ...

Chromatographic methods are also often used as part of systems that are called hyphenated methods, (see Chapter 15) where the output of the chromatographic section is used as the input for an identification method such as mass spectrometry. These hyphenated methods are also most often referred to by their acronyms, for example, GC-MS—gas chromatography-mass spectrometry and HPLC-MS—high-performance liquid chromatography-mass spectrometry. Note that although ultraviolet-visible (UV-Vis) is hyphenated, it is not a hyphenated method in that it does not consist of two different methods of analysis. Hyphenated methods will be discussed fully in Chapter 15. 

Recall from Chapter 1 that the acronym em/ is used in this present text to represent a variable (cell potential) and is therefore shown in italic script. 

In recent years luminescence nomenclature has become confusing within the literature and in practice. Luminescence involves both phosphorescence and fluorescence phenomena. While luminescence is the appropriate term when the specific photochemical mechanism is unknown, fluorescence is far more prevalent in practice. Moreover, the acronym LIE has historically inferred laser -induced fluorescence however, in recent years it has evolved to the more general term light -induced fluorescence due to the various light sources found within laboratory and real-time instruments. Within this chapter fluorescence and LIE are interchangeable terms. 

Investigations of the adsorption of isocyanides on metal surfaces use various analytical techniques. Table 13.2 lists the techniques and their acronyms that are used throughout this chapter. Because isocyanides adsorbed on metal surfaces are often characterized by their v(N=C) stretching frequencies, these vibrational data are summarized in Table 13.3. Also given in Table 13.3 are v(N=C) values of the free (unadsorbed) isocyanides and brief descriptions of the proposed adsorption modes, which are often based on interpretations of the v(N=C) values as discussed in the following sections. 

Why is it so important to have a glossary of analytical terms Because there are so many different acronyms, abbreviations, and incorrectly used terms , that even specialists sometimes have problems in understanding each other. A glossary is like a dictionary with the terms being the words in the vocabulary. Unfortrmately not all words are found in one source. This chapter is a compilation of the most used terms. 

Abbreviations and acronyms are short forms of single words (e.g., M for molar) or multiple words (e.g., NMR for nuclear magnetic resonance). In abbreviations, the individual letters are usually pronounced (e.g., A-C-S for American Chemical Society) in acronyms, the letters form a new word (e.g., CASSl for Chemical Abstracts Service Source Index). Compound labels are used to represent chemical compounds. (See also chapter 3 and The ACS Style Guide for more information on abbreviations and acronyms.)... 

Shorthand notations such as ET (electron transfer), HAT (hydrogen atom transfer), BDE (bond dissociation energy), NHE (normal hydrogen electrode), CV (cyclic voltammetry), LFP (laser flash photolysis), EPR (electron paramagnetic resonance) and KIE (kinetic isotope effect) will be used throughout the chapter. In addition, recurring chemical compounds such as TEMPO (2,2,6,6-tetramethylpiperidine-Ai-oxyl), HBT (1-hydroxyben-zotriazole), BTNO (benzotriazole-A-oxyl), HPI (iV-hydroxyphthalimide), PINO (phthal-imide-iV-oxyl), NHA (A-hydroxyacetanilide) and a few others will be referred to by means of the capital-letter acronym. 

In addition to Appendix A providing Supplementary Data in support of several chapters in Section II, Appendix B provides a glossary of Common Terms and Acronyms associated with molecular mechanics and quantum chemical models. 

There are four chapters to the handbook with specific terms, acronyms and terminology pertinent to each section and the data contained therein. This chapter provides first an overview of the informational data base and second, it provides specific description of the terms pertinent to the four chapters. 

An overall List of Spectra has been added to the Contents. Detailed explanations have been added to the more complicated tables and charts throughout. The thorough Index provides accessibility acronyms are included. New end-of-chapter problems have been added. 

Note Basis set abbreviations are detailed in Chapter 6 and are, for the most part, not included here. Only the most common combinations of exchange and correlation functionals are included as separate acronyms. Unit abbreviations are not listed. 

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