Qualitative information

The most direct information obtained from LEED is the periodicity and intermediate range order within the transfer width of the surface under investigation. This can be gathered by visual inspection of the diffraction pattern and/or by relatively simple mathematical transformations of the spot profiles. 

We have already seen (Sections 8.5 and 8.6) how vibrational spectra can yield information about the symmetry, and thus the structure, of a molecule. But information about structure can be obtained at lower levels. At the simplest, the spectrum as a whole can be treated as a fingerprint, which can be used simply to recognize the product of some reaction as a known compound. This method, involving comparison with standard spectra, probably accounts for most vibrational spectra actually recorded. For the most general requirement of identification, there are huge databases of spectra [19], but local libraries of spectra of relevant compounds could be more appropriate. Automated searching is possible, but it is important to remember that 

Typical ranges of stretching frequencies for bonds commonly found in inorganic molecules. 

---

The rate at which the drill bit penetrates the formation gives qualitative information about the lithology being drilled. For example, in a hard shale the rate of penetration ROP) will be slower than in a porous sandstone. 

A mudlog provides only qualitative information, hence it is unsuitable for an accurate formation evaluation. Mudlogging is therefore nowadays partly replaced by logging while drilling techniques (LWD) which will be covered in Section 5.3. 

Besides yielding qualitative information, these biologically and pharmaceutically motivated applications of SMD can also yield quantitative information about the binding potential of the ligand-receptor complex. A first advance in the reconstruction of the thermodynamic potential from SMD data by discounting irreversible work was made by Balsera et al. (1997) as outlined in Sect. Reconstruction of the potential of mean force below. 

The pattern of mo energies can often be guessed by using qualitative information about the energies, overlaps, directions, and shapes of the aos that comprise the mos. 

There is available a large amount of qualitative information about the nitration of heterocyclic compounds, but quantitative information is still not very extensive, being limited to nitrogen systems. 

For this series of compounds qualitative information is quite extensive. Application of the criteria discussed in 8.2, in particular comparison with the corresponding methyl quaternary salt, establishment of the rate profile for nitration in sulphuric acid, and consideration of the encounter rate and activation parameters, shows that 2,4,6-collidine is nitrated as its cation. The same is true for the 3-nitration of 2,4- ... 

In voltammetry a time-dependent potential is applied to an electrochemical cell, and the current flowing through the cell is measured as a function of that potential. A plot of current as a function of applied potential is called a voltammogram and is the electrochemical equivalent of a spectrum in spectroscopy, providing quantitative and qualitative information about the species involved in the oxidation or reduction reaction.The earliest voltammetric technique to be introduced was polarography, which was developed by Jaroslav Heyrovsky... 

Earlier we described a voltammogram as the electrochemical equivalent of a spectrum in spectroscopy. In this section we consider how quantitative and qualitative information may be extracted from a voltammogram. Quantitative information is obtained by relating current to the concentration of analyte in the bulk solution. Qualitative information is obtained from the voltammogram by extracting the standard-state potential for the redox reaction. For simplicity we only consider voltammograms similar to that shown in Figure 11.33a. 

In GC-MS effluent from the column is introduced directly into the mass spectrometer s ionization chamber in a manner that eliminates the majority of the carrier gas. In the ionization chamber all molecules (remaining carrier gas, solvent, and solutes) are ionized, and the ions are separated by their mass-to-charge ratio. Because each solute undergoes a characteristic fragmentation into smaller ions, its mass spectrum of ion intensity as a function of mass-to-charge ratio provides qualitative information that can be used to identify the solute. 

If sufficient experience does not exist, you should consider whether the consequence potential (Step 4) or the expected frequency of accidents (Step 5) is great. Consideration of consequence potential should include personnel exposure, public demographics, equipment density, and so forth in relation to the intrinsic hazard posed by the material of concern. In Step 5 you may perceive that the expected frequency of accidents alone is important enough to justify a QRA. However, even though your company may not have much relevant experience with the activity of interest, if the consequence potential of these accidents is not great, you may conclude that the expected frequency of the potential accidents is low enough for you to make your decisions comfortably using qualitative information alone. 

For quantitative analysis of solid supported thiol residues on free macroporous or PEG grafts, Ellman s reagent has been used [5,5 -dithio-hfr-(2-nitrobenzoic acid]. However only qualitative information can be gained using lightly crosslinked polystyrene resins [Badyal et al. Tetrahedron Lett 42 8531 2007]. 

Criteria 2 to 6 are pragmatic criteria which are only applicable to qualitative explanations. These criteria only give qualitative information which is dealt with further below (Section 3.3.3.1). Criterion 7 gives better information with potential test probes (see Section 3.3.3.2). In all the criteria it must be remembered that only mixed potentials can be measured for extended objects to be protected [see the explanation to Eqs. (3-19) and (3-28)]. Criteria 5 and 6 are particularly to be observed for objects [22]. A comparison of the different criteria in field experiments has shown that, besides Criterion 1, good results are obtained with Criterion 3 [26]. 

There are at least four kinds of information available from an Auger spectrum. The simplest and by far most frequently used is qualitative information, indicating which elements are present within the sampling volume of the measurement. Next there is quantitative information, which requires a little more care during acquisition to make it extractable, and a little more effort to extract it, but which tells how much of each of the elements is present. Third, there is chemical information which shows the chemical state in which these elements are present. Last, but by far the least used, there is information on the electronic structure of the material, such as the valance-band density of states that is folded into the line shape of transitions involving valance-band electrons. There are considerations to keep in mind in extracting each of these kinds of information. 

Where a system is not followed, or does not exist, the effect on safety is the same, and should command the same priority for attention. Keep in mind, however, that the underlying causes for these situations may be very different. In any case, when you identify these noncompliance situations you should carefully consider why they exist this can yield valuable qualitative information about potential obstacles to effective implementation. 

Although the main thrust of the HSE work is directed to providing inputs to the CPQRA process, the audit procedure generates valuable qualitative information regarding both the quality of the overall plant management and also the specific human factors dimensions which affect risk. 

To obtain qualitative information about a molecule, such as its moleculip orbitals, atomic charges or vibrational normal modes. In some cast semi-empirical methods may also be successfully used to predict energy-trends arising from alternate conformations or substituent effects in qualitative or semi-quantitative way (but care must be taken in this area). 

Polarographic techniques have been used by Sturm and Hans to demonstrate that certain amino-thiadiazoles and -benzthiazoles exist in the amino form (cf. also references 62, 63). This method, which involves comparison of the polarographic rdeuction potentials of the potentially tautomeric substance with those of alkylated reference compounds, has not been applied often, but may well prove to be a means to obtain qualitative information quickly. There is a possibility that the method can be modified to yield quantitative data. ... 

We display in Fig. 2 some 2-d order-parameter and spin maps at different temperatures. These pictures already gives us a qualitative informations on the thermodynamical behavior of the APB. The APB appears to be fiat for T=1000 K and 1400 K, while it seems to be rough at T=1550 K. It becomes even more rough at higher temperature T=1675 K, as shown in Fig. 3. This visual analysis shows us, without any ambiguity, that the APB does indeed undergo a roughening transition as the temperature increases. 

These observations remind us of Chapter 8, in which we considered the factors that determine the rate of a chemical reaction. Of course, the same ideas apply here. We can draw qualitative information about the mechanism of the reaction by applying the collision theory. With quantitative study of the effects of temperature and concentration on the rate, we should be able to construct potential energy diagrams like those shown in Figure 8-6 (p. 134). 

Haaland, D.M., Thomas, E.V., "Partial Least-Squares Methods for Spectral Analysis 1. Relation to Other Quantitative Calibration Methods and the Extraction of Qualitative Information" Anal. Chem. 1988 (60) 1193-1202. 

To sum up, OB is a concept that can provide useful qualitative information. It should not be used for quantitative correlations except (and then only judiciously) for correlation between chemically similar expls... 

Cyclic voltammetry is the most widely used technique for acquiring qualitative information about electrochemical reactions. The power of cyclic voltammetry results from its ability to rapidly provide considerable information on the thermodynamics of redox processes, on the kinetics of heterogeneous electron-transfer reactions, and on coupled chemical reactions or adsorption processes. Cyclic voltammetry is often the first experiment performed in an electroanalytical study. In particular, it offers a rapid location of redox potentials of the electroactive species, and convenient evaluation of the effect of media upon the redox process. 

In some cases, the stoichiometric coefficients needed to balance an equation are easy to determine. For example, let s consider the reaction in which hydrogen and oxygen gases combine to form water. We start by summarizing the qualitative information as a skeletal equation ... 

Chromatography is one of the most powerful and widely used means for separating mixtures, because it is often inexpensive and it can be used to provide quantitative as well as qualitative information. The simplest method is paper chromatography. A drop of solution is placed near the bottom edge of the stationary phase, an absorbant support, such as a strip of paper. The mobile phase, a fluid solvent, is added below the spot and the solvent is absorbed on the support. As the mobile phase rises up the stationary phase by capillary... 

The capacitance is a readily measured interfacial property and it gives qualitative information on the adsorption of species at the electrode surface. Since the surface charge density, q, is a function of the potential and of coverage, the measured capacitance may be expressed as the sum of a true (high frequency) capacitance and an adsorption pseudocapacitance, i.e. q f(E,6) and hence... 

Due to diffraction effects of micron-sized mirrors in a regular array, commonly used techniques for surface characterization based on interferometry are inefficient. To overcome the diffraction effects we have developed a novel surface characterization method with an incoherent light source, based on the Foucault s knife-edge test (Zamkotsian and Dohlen, 1999). Since Leon Foucault introduced the knife-edge test in the last century (Foucault, 1859), it has been widely used for testing optical surfaces (see Ch. 3). The test offers a simple way of obtaining easily understandable, qualitative information of the surface shape. 

---