Automated drawings

Fricker, P., Gastreich, M., Rarey, M. Automated drawing of structural molecular formulae under constraints. Journal of Chemical Information and Computer Sciences 2004, 44, 1065-1078. 

Muller J. and Muller, K. (2004) TreeGraph Automated drawing of complex tree figures using an extensible tree description format. Molecular Ecology Notes, 4 786-788. Available from http //www.botanik.uni-bonn.de/system/downloads/... 

The advantages of automated drawing systems are significant. The drafting effon is radically reduced or entirely eliminated in terms of design staff hours and graphics terminal time. Engineering cost reduaions are substantial, and valuable schedule time is saved. 

Less graphics terminal time—As a result of using alphanumeric terminals for most data entry and automated drawing generation. 

The term enumeration when applied to a combinatorial library refers to the process by which the cormection tables for the product structures in a real or virtual library are produced. It should be noted that a single compound can be considered as a library of one and so enumeration can equally well be applied in this case. However, whereas it is considered reasonable for a chemist to draw the structure of a single compoimd manually (which may have taken days, if not months or years, to synthesise), it is clearly not practical to do so even for small combinatorial libraries. Hence the need for automated tools to perform this procedure. 

CHEOPS (we tested Version 3.0.1) is a program for predicting polymer properties. It consists of two programs The analysis program allows the user to draw the repeat unit structure and will then compute a whole list of properties the synthesis program allows the user to specify a class of polymers and desired properties and will then try the various permutations of the functional groups to find ones that fit the requirements. On a Pentium Pro 200 system, the analysis computations were essentially instantaneous and the synthesis computations could take up to a few minutes. There was no automated way to transfer information between the two programs. 

The creation and analysis of process flow sheets has become much easier because of the availabihty of automated systems to draw and revise them. The goal of the use of the flow sheet as the input for process simulation and for process control is likely to be achieved reasonably soon. The use of interactive graphic displays for process monitoring and control is pervasive today. 

Figure 2. Schematic drawing of the AEl IM-20 ion microprobe. The magnetic analyzer and ion counting system are linked to an on-line computer for automated...

The three dimensional structure was obtained by means of single crystal X-ray diffraction. CuKa radiation, a graphite monochromator, and a photomultiplier tube were used to collect 1825 total reflections on an automated diffractometer. Of these, 1162 were used for the analysis. Figure 2 shows a computer generated drawing of halcinonide. The position of the chlorine atom was not clear from the Patterson map, but the direct method program "MULTAN" gave its position. 

For plasma and blood experiments, LC effluent was directed to waste for the first 1 min. Conventional blood analysis by drawing 1 mL samples from the saphenous catheter was used to validate SPME results. These samples were subjected to PPT with acetonitrile and the supernatant from centrifugation was analyzed. The SPME probes were also evaluated for pharmacokinetic analysis of diazepam and its metabolites, oxazepam and nordiazepam. Good correlation was obtained for conventional blood drawn from saphenous and cephalic sites of the animals, as shown in Figure 1.48. Although the analytical parameters for the automated study need improvement, the authors cite the study as a first demonstration of SPME technology for in vivo analysis. 

Automated injectors are often used when large numbers of samples are to be run. Most designs involve the use of the loop injector coupled to a robotic needle that draws the samples from vials arranged in a carousel-type auto-sampler. Some designs even allow sample preparation schemes such as extraction and derivatization (chemical reactions) to occur prior to injection. 

The essential characteristic of a proper test set is that it represents a new drawing from the population , realized as a new, independent [X,Y] data set specifically not used in the modeling. It is evident that any A -object data set constitute but only one specific realization of an iV-tuple of individual TSE materializations. It takes a completely new ensemble of objects, the test set, to secure a second manifestation. All new measurements, for example when a PAT model is used for the purpose of automated prediction, constitute precisely such a new drawing/sampling. All new measurement situations are therefore to be likened to a test set - and this is exactly what is missing in all forms of cross-validation. 

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