Additional information

For some products further information must be given in addition to the labelling elements stated above. 

For jam and jelly, respectively, information on the fruit content ( Made from. .. g of fruit per 100 g ) and on the dry matter content ( Total sugar content... g/100 g ) must be shown on the label. 

In the case of vinegar, the percentage acid content ( Acid content. ..% ) and the kind of vinegar must also be stated. Vinegar made by acetic fermentation of an alcoholic liquid is described as Pure fermentation vinegar . 

With Treybal s bookf essentially out of print, the Handbook of Solvent Extraction by Lo, Baird, and Hanson l provides a most comprehensive reference. In addition to the previously cited Perry s Handbook chapter on liquid extraction by Robbins, The Essentials ofExtraction by Humphrey, Rocha, and Fair,f and a three part A Fresh Look at Liquid-Liquid Extraction, provide briefer, but very useful guidelines. Details of extraction processes specifically involved in pharmaceutical production have been described by King et al.,f l and by Kroner, Hustedt, and Kula. J 

Robbins, L. A., Sec. 15, Liquid-Liquid Extraction, Perry s Chemical Engineers Handbook, 6th Ed. (R. H. Peny, D. W. Green, J. O. Maloney, eds.), McGraw Hill, New York (1984) 

Hanson, C.,HandbookofSolvent Extraction, John Wiley Sons, New York (1983) 

Treybal, R. E. Liquid Extraction, 2nd Edition, McGraw Hill, New York (1963) 

Hanson, C. (ed). Recent Advances in Liquid-Liquid Extraction, Perga-mon Press, Oxford (1971) 

There are many ways of carrying out TLC not mentioned already in this section. A simple overview is contained in [40]. 

1 Anionics. The analysis of LAS using a Silica Gel G layer (a standard TLC silica) impregnated with 10% ammonium sulphate, with 2-methyl-4-pentanone/propyl alcohol/0.1 N acetic acid/acetonitrile (20 6 1.6 1, v/v/v/v) and visualisation by a spray of 5% phosphomolybdic acid in ethanol followed by charring by heating is described in [41]. The analysis of the parent LAB using layers of silica gel impregnated with 15% silver nitrate and double development with dichloromethane followed by recovery of the spots and analysis by GC/MS is described in [2]. 

The analysis of alkyl sulphates and alkane sulphonates using similar conditions to those given previously is described in [41]. Separation of alkyl sulphates and alkyl ether sulphates using a silica gel layer with acetone tetrahydrofuran (9 1, v/v) and visualisation with Pinakryptol yellow is described in [42]. 

2 Nonionics. The determination of nonionic surfactants using a silanised silica gel GF254 layer with aqueous 80% methanol and the use of a scanning densitometer at 525 nm for detection is described in [43]. Analysis of alkylphenol ethoxylates using a Kieselgel F60 layer with chloroform methanol as mobile phase and IR detection is described in [44]. 

3 Cationics, Methods for the analysis of cationics of imidazolini-um and quaternary ammonium types are described in [45], [46] and [47]. 

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If appropriate, correlation panels may contain additional information such as depositional environments, porosities and permeabilities, saturations, lithological descriptions and indications of which intervals have been cored. 

By adding or subtracting parameter maps (see Figure 6.3 in Section 6.1.2) additional information can be obtained. They show trends in the parameters and are used to optimise reserves development and management. 

Using the equilibrium equations of the elasticity theory enables one to determine the stress tensor component (Tjj normal to the plane of translumination. The other stress components can be determined using additional measurements or additional information. We assume that there exists a temperature field T, the so-called fictitious temperature, which causes a stress field, equal to the residual stress pattern. In this paper we formulate the boundary-value problem for determining all components of the residual stresses from the results of the translumination of the specimen in a system of parallel planes. Theory of the fictitious temperature has been successfully used in the case of plane strain [2]. The aim of this paper is to show how this method can be applied in the general case. 

Thus, tomographic photoelastic measurements enable only calculation of the distribution of (Tzz and - (Tzz- For determining the other stress components one needs additional information. 

In case of a gradiometric excitation with a double-D coil, this algorithm enhances the response of the crack, while other signals like artificial peaks and plateaus are supressed. The calculation can be done using different correlation lengths X in order to obtain additional information about the depth in wliich the crack is located. 

Additional information can be obtained, if one calculates the smallest thickness difference Ad of sf eel - for instance the depth of a crack - which can be discerned on a radiograph whose granularity is just as high as the limiting value a, of the respective class of the standard EN 584-1. For this estimation the well known relation for the (optical) density difference AD (visible contrast) which results from a difference of thickness Ad in steel is used ... 

A-scans with a visual evaluation by the tester to be of little significance. New measuring-data-evaluation-procedures were needed to place additional information at the testers disposal. 

A 1.5% by weight aqueous surfactant solution has a surface tension of 53.8 dyn/cm (or mN/m) at 20°C. (a) Calculate a, the area of surface containing one molecule. State any assumptions that must be made to make the calculation from the preceding data, (b) The additional information is now supplied that a 1.7% solution has a surface tension of 53.6 dyn/cm. If the surface-adsorbed film obeys the equation of state ir(o - 00) = kT, calculate from the combined data a value of 00, the actual area of a molecule. 

The following sections cover the design goals, decisions, and outcomes of the first two major versions of NAMD and present directions for future development. It is assumed that the reader has been exposed to the basics of molecular dynamics [2, 3, 4] and parallel computing [5]. Additional information on NAMD is available electronically [6]. 

Nowadays, chemical elements are represented in abbreviated form [2]. Each element has its ovm symbol, which typically consists of the initial upper-case letter of the scientific name and, in most cases, is followed by an additional characteristic lower-case letter. Together with the chemical symbol, additional information can be included such as the total number of protons and neutrons in the nucleus, the atomic number (the number of protons in the nucleus) thus isotopes can be distinguished, e.g., The charge value and, finally, the number of atoms which are present in the molecule can be given (Figure 2-3). For example, dioxygen is represented by O2. 

The systematic lUPAC nomenclature of compounds tries to characterize compounds by a unique name. The names are quite often not as compact as the trivial names, which are short and simple to memorize. In fact, the lUPAC name can be quite long and cumbersome. This is one reason why trivial names are still heavily used today. The basic aim of the lUPAC nomenclature is to describe particular parts of the structure (fi agments) in a systematic manner, with special expressions from a vocabulary of terms. Therefore, the systematic nomenclature can be, and is, used in database systems such as the Chemical Abstracts Service (see Section 5.4) as index for chemical structures. However, this notation does not directly allow the extraction of additional information about the molecule, such as bond orders or molecular weight. 

Line notations represent the structure of chemical compounds as a linear sequence of letters and numbers. The lUPAC nomenclature represents such a kind of line notation. However, the lUPAC nomenclature [6] makes it difficult to obtain additional information on the structure of a compound directly from its name (see Section 2.2). 

Both the adjacency and distance matrices provide information about the connections in the molceular structure, but no additional information such as atom type or bond order. One type of matrix which includes more information, the Atom Connectivity Matrix (ACM), was introduced by Spialtcr and is discussed in Ref, [38]. This approach was eventually abandoned but is listed here because it was quite a unique approach. 

During the process of conversion, a program may drop some information produced by other software because the format conventions cannot handle this additional information. For example, when the J ACMP format is converted to a Molfile, its content is reduced to structural data only, without spectra data. In other cases, a... 

Thus, each stereochemical stnicttirc can be described and recognised with this rotational list if the structure is designated, c.g., in the STEREO block of the SMD format. The compact and extensible representation of the rotational list can include additional information, such as the name specification of the geometiy or whether the configuration is absohtte, relative, or racemic (Eigitre 2-73). 

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... 

Once the quality of the dataset is defined, the next task is to improve it. Again, one has to remove outliers, find out and remove redundant objects (as they deliver no additional information), and finally, select the optimal subset of descriptors. 

The header delivers any relevant additional information helpful to define the nature of the task and its peculiarities. The body contains the variables, which are usually floats. Next, there are the integers defining the class to which the patterns belong (indispensable for classification tasks) and pattern names. 

A strict separation of these three types of databases is difficult hence most databases contain a mixture of data types. Therefore the classification given here is based on the predominating data type. For example, the major emphasis of a patent database is on hterature, whereas it also comprises numeric and structural data. Another type is the integrated database, which provides a supplement of additional information, especially bibhographic data. Thus, different database types are merged, a textual database and one or more factual databases. 

Factual databases may provide the electronic version of printed catalogs on chemical compoimds. The catalogs of different suppliers of chemicals serve to identify chemical compounds with their appropriate synonyms, molecular formulas, molecular weight, structure diagrams, and - of course - the price. Sometimes the data are linked to other databases that contain additional information. Structure and substructure search possibihties have now been included in most of the databases of chemical suppliers. 

D images, and a variety of links to other resources bibliographic citations), the data entries are annotated by RCSB (Research CoUaboratory for Structural Bioinformatics) with additional information. 

The Web-based graphical user interface permits a choice from numerous criteria and the performance of rapid searches. This service, based on the chemistry information toolkit CACTVS, provides complex Boolean searches. Flexible substructure searches have also been implemented. Users can conduct 3D pharmacophore queries in up to 25 conformations pre-calculated for each compound. Numerous output formats as well as 2D and 3D visuaHzation options are supplied. It is possible to export search results in various forms and with choices for data contents in the exported files, for structure sets ranging in size from a single compound to the entire database. Additional information and down-loadable files (in various formats) can be obtained from this service. 

The importance of this information on biochemical reactions is emphasized by the fact that an image of the poster is also accessible on the ExPASy seiwer [20]. However, for this purpose, the poster has only been scanned. The ExPASy server provides a static image of the information on this web site, augmented only by links to additional information. 

Information-oriented systems are based on a Hbrary of known retro-reactions which have been collected and evaluated by a group of chemists while coding them in electronic form. In addition, information on the scope and the expected yield under various conditions, as well as a strategic merit, is usually stored. 

There are a number of different ways that the molecular graph can be conununicated between the computer and the end-user. One common representation is the connection table, of which there are various flavours, but most provide information about the atoms present in the molecule and their connectivity. The most basic connection tables simply indicate the atomic number of each atom and which atoms form each bond others may include information about the atom hybridisation state and the bond order. Hydrogens may be included or they may be imphed. In addition, information about the atomic coordinates (for the standard two-dimensional chemical drawing or for the three-dimensional conformation) can be included. The connection table for acetic acid in one of the most popular formats, the Molecular Design mol format [Dalby et al. 1992], is shown in Figure 12.3. 

Despite the availability of relevant mechanistic parameters in the form of the rate constants and binding constants in Table 3.2, rationalisation of the observed enantioselectivities is still rather complicated and therefore some additional information has been gathered. 

Many semiempirical methods have been created for modeling organic compounds. These methods correctly predict many aspects of electronic structure, such as aromaticity. Furthermore, these orbital-based methods give additional information about the compounds, such as population analysis. There are also good techniques for including solvation elfects in some semiempirical calculations. Semiempirical methods are discussed further in Chapter 4. 

The program is very easy to use. The help screens give step-by-step directions for various operations, which are complete but somewhat difficult to read because of poor English grammar. Additional information on the website is more readable. The synthesis program works well, although it is limited to seven classes of polymers. 

At first glance splitting may seem to complicate the interpretation of NMR spectra In fact It makes structure determination easier because it provides additional information It tells us how many protons are vicinal to a proton responsible for a particular signal With practice we learn to pick out characteristic patterns of peaks associating them with particular structural types One of the most common of these patterns is that of the ethyl group represented m the NMR spectrum of ethyl bromide m Figure 13 15... 

The more information you can extract from an NMR spectrum the better your chances at arriving at a unique structure Like spm-spm splitting which complicates the appear ance of a H NMR spectrum but provides additional information 2D NMR looks more complicated than it is while making structure determination easier... 

For a quantum mechanical calculation, the single point calculation leads to a wave function for the molecular system and considerably more information than just the energy and gradient are available. In principle, any expectation value might be computed. You can get plots of the individual orbitals, the total (or spin) electron density and the electrostatic field around the molecule. You can see the orbital energies in the status line when you plot an orbital. Finally, the log file contains additional information including the dipole moment of the molecule. The level of detail may be controlled by the PrintLevel entry in the chem.ini file. 

Two useful articles providing additional information on topics covered in this chapter are... 

The following papers provide additional information on error and... 

The following sources provide additional information on preparing samples for analysis, including the separation of analytes and interferents. 

Meloun, M. Havel, J. Hogfeldt, E. Computation of Solution Equilibria. Ellis Horwood Limited Chichester, England, 1988. The following paper provides additional information about the use of Gran plots. 

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