Computer-Aided Optimisation

For optimising two parameters at a time, one of the simplest, and easy to use computer software packages is DryLab, produced and marketed by LC Resources. Data from just two runs is used to predict both isocratic and gradient conditions. Usually the two runs are gradients in which the % organic component in the mobile phase is varied with time. The peak 

Most benefit can be had from eomputer-aided optimisation if it can be earned out totally unattended. This requires highly automated instrumentation and therefore it is no eoineidence that the software packages in eommon use have been developed by instrument companies for use with their own instrumentation. The programs not only make predictions for the next set of conditions, but also set up and run these eonditions on the HPLC system. Such computer paekages include ICOS (Interactive Corn- 

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King, B.W. Computer Aided Optimisation for Methods Development And Validation. Phase Separations, Deeside, Clwyd, 1993. 

A. Gorak, Complex reactive absorption processes model optimisation and dynamic column simulation, in Proceedings ESCAPE-11 European Symposium on Computer Aided Process Engineering, Kolding,... 

M. Miladi and I.M. Mujtaba, 2006, Optimisation of design and operation parameters for ternary batch distillation with fixed product demand. Engineering Computations International Journal for Computer-Aided Engineering and Software, 23, 7, 771-793. 

M.V.C.Gomes, I.D.L.Bogle, D. Odloak, E.C.Biscaia Jr., An application of metamodels for proeess optimisation. Proceedings of the 16 European Symposium on Computer Aided Proeess Engineering, (2006) 1449. 

Cottrell, S. J., Gillet, V. J., Taylor, R., Wilton, D. J. Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques. J. Comput.-Aided Mol. Des. 2004,18, 665-682. 

Norinder U. Refinement of Catalyst hypotheses using simplex optimisation. J Comput-Aided Mol Des 2000 14 545-547. 

In Computer Aided Operation we can mention the real time monitoring of material and energy balance, managed nowadays by means of data reconciliation programs. The plant operation can be adapted and optimised in real time by means of computerised tools based on dynamic flowsheeting. Other advanced applications are simulators for safety studies and operator training. 

Vu, T.T.L. and Schneider, P.A., 2002, Improving the Control of an Industrial Sugar Crystalliser a Dynamic Optimisation Approach, Computer Aided Chemical Engineering 10 (ESCAPE-12), Elsevier, Amsterdam. 

M. T. Barakat and P. M. Dean, J. Comput.-Aided Mol. Design, 9, 359 (1995). The Atom Assignment Problem in Automated De Novo Design. 3. Algorithms for Optimisation of Fragment Placement onto 3D Molecular Graphs. 

Computer-aided Methods for the Optimisation of Catalyst Composition and Data Mining... 

In the area of computer-aided methods for optimisation of catalysts, in particular their composition, attempts can be expected in employing novel kinds of evolutionary optimisation methods, which have already proved to be successful in other application areas. These are, in particular ... 

Calculations by semi-empirical quantum mechanics of the INS of water on nickel clusters also refer to the riding modes [10,11]. The cluster Niii(H20), comprising a single layer of 11 nickel atoms with the water molecule bound to the central nickel atom, was modelled. The water molecule on top of the central nickel atom was at an optimised distance of 0.22 nm it was not dissociated. The INS of nickel particles with adsorbed water molecules was assigned with the aid of the computed spectrum peaks above 350 cm, to two external and two internal vibrations of the adsorbed water molecules peaks below 350 cm, to adsorbent (i.e. nickel) vibrations enhanced by hydrogen atoms... 

The basic design of gas chromatograph can be fitted with a range of specific injectors, columns and detectors to optimise the separation of components and aid their identification. Recent developments in computer control, the use of robotic autosamplers and the trend to couple instruments together for sequential procedures have led to increased automation for routine analytical tasks performed by GCs in research, factory and quality control environments. 

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