Software Kinetics

Images are visualized, captured, and analyzed using a suitable image analysis system. Our laboratory uses Kinetic Imaging Komet assay software (Kinetic Imaging, Liverpool, UK). 

Kinetic studies have benefited immensely from microcomputers. Whereas dedicated software is often necessary for interfacing to specific instmments, data analysis can be carried out using readily available software materials capable of producing high quaUty graphical output. Most recentiy, it has become common to measure concentrations in some way that produces digital data that is entered automatically into the computer (see Computer technology). 

Cure kinetics of thermosets are usually deterrnined by dsc (63,64). However, for phenohc resins, the information is limited to the early stages of the cure because of the volatiles associated with the process. For pressurized dsc ceUs, the upper limit on temperature is ca 170°C. Differential scanning calorimetry is also used to measure the kinetics and reaction enthalpies of hquid resins in coatings, adhesives, laminations, and foam. Software packages that interpret dsc scans in terms of the cure kinetics are supphed by instmment manufacturers. 

In Figure 2, a double-reciprocal plot is shown Figure 1 is a nonlinear plot of as a function of [S]. It can be seen how the least accurately measured data at low [S] make the deterrnination of the slope in the double-reciprocal plot difficult. The kinetic parameters obtained in this example by making linear regression on the double-reciprocal data ate =1.15 and = 0.25 (arbitrary units). The same kinetic parameters obtained by software using nonlinear regression are = 1.00 and = 0.20 (arbitrary units). 

The initial reaction rate (v0) obtained from each substrate concentration was fitted to Michaelis-Menten kinetics using enzyme kinetics. Pro (EKP) Software (ChemSW product,... 

The needed thermochemistry for many thousands of molecules is available from standard sources such as the JANAF tables. " Polynomial fits of this data in the form required by our kinetics software are also available. However, experimental thermochemical data is often lacking for many of the intermediate species that should be included in a detailed kinetics mechanism. Standard methods have been developed for estimating these properties, discussed in detail by Benson. ... 

The Chemkin package deals with problems that can be stated in terms of equation of state, thermodynamic properties, and chemical kinetics, but it does not consider the effects of fluid transport. Once fluid transport is introduced it is usually necessary to model diffusive fluxes of mass, momentum, and energy, which requires knowledge of transport coefficients such as viscosity, thermal conductivity, species diffusion coefficients, and thermal diffusion coefficients. Therefore, in a software package analogous to Chemkin, we provide the capabilities for evaluating these coefficients. ... 

Degradation rates were determined for the reported data using a nonlinear regression of conventional first-order kinetic equations. The software used for this fitting procedure was Model Manager, Version 1.0 (Cherwell Scientific, 1999). 

Haario, H. ModEst, 6.1 Software for kinetic modeling ProfMath Helsinki, 2002. 

Note in Table 5.10 that many of the integrals are common to different kinetic models. This is specific to this reaction where all the stoichiometric coefficients are unity and the initial reaction mixture was equimolar. In other words, the change in the number of moles is the same for all components. Rather than determine the integrals analytically, they could have been determined numerically. Analytical integrals are simply more convenient if they can be obtained, especially if the model is to be fitted in a spreadsheet, rather than purpose-written software. The least squares fit varies the reaction rate constants to minimize the objective function ... 

The initial conditions are CD = CD(0) at t = 0 and CR = 0 at t = 0. Efforts to obtain analytical solutions are tedious and unnecessary. By applying the change in concentrations (or mass) in the donor and receiver solutions with time to the Laplace transforms of Eqs. (140) and (141), the inverse of the simultaneous transformed equations can be numerically calculated with appropriate software for best estimates of a, (3, and y. It is implicit here that P Pap, Pbh and Ke are functions of protein binding. Upon application of the transmonolayer flux model to the PNU-78,517 data in Figure 32, the effective permeability coefficients from the disappearance and appearance kinetics points of view are in good quantitative agreement with the permeability coefficients determined from independent studies involving uptake kinetics by MDCK cell monolayers cultured on a flat dish... 

Kinetics evaluation software generates the values of ka (rates of complex formation) and kd (rates of complex dissociation) by fitting the data to interaction models. In a sensorgram, if binding occurs as sample passes over a prepared sensor surface, the response increases and is registered upon equilibrium, a constant signal is reached. The signal decreases when the sample is replaced with buffer, since the bound molecules dissociate. 

The modeling of the internal pore diffusion of a wax-filled cylindrical single catalyst pore was accomplished by the software Comsol Multiphysics (from Comsol AB, Stockholm, Sweden) as well as by Presto Kinetics (from CiT, Rastede, Germany). Both are numerical differential equation solvers and are based on a three-dimensional finite element method. Presto Kinetics displays the results in the form of diagrams. Comsol Multiphysics, instead, provides a three-dimensional solution of the problem. 

The data derived from modeling at different conversion degrees (X = 5, 40, and 80%) were also compared to the results obtained from the calculation of the classical Thiele modulus. The calculated (by the Thiele modulus) and modeled (by Presto Kinetics) effectiveness factors showed comparable values. Hence, the usage of simulation software is not required to get a first impression of the diffusion limitations in a Fischer-Tropsch catalyst pore. Nevertheless, modeling represents a valuable tool to better understand conditions within a catalyst pore. 

---