Automation software packages

A recent trend in particle analysis has been the introduction of personal computer-based automation (3). Sophisticated software packages can be used to automate and speed up the analysis. In some cases these computers can even carry out continuous process control (qv) (see Computer technology). The latest machines also allow the measurements of smaller particles and can detect a wider range of sizes. Machines based on light-scattering principles are being more widely accepted by the industry because of speed. An average analysis takes from 1—2 min, whereas those based on sedimentation principles require from 10—120 min. 

One issue related to supporting a metabolic stability assay with HPLC/MS/MS is the need to set up an MS/MS method for each compound. While it may only take 10 min to infuse a compound solution and find the corresponding precursor and product ions (along with minimal optimization of the collision energy), the processes of MS/MS development would require 4 hr per day if one wanted to assay 25 compounds per day. MS vendors have responded to this need by providing software tools that can perform the MS/MS method development step in an automated fashion. Chovan et al.68 described the use of the Automaton software package supplied by PE Sciex (Toronto, Canada) as a tool for the automated MS/MS method development for a series of compounds. The Automaton software was able to select the correct precursor and product ions for the various compounds and optimize the collision energy used for the MS/MS assays of each compound. They found that the Automaton software provided similar sensitivity to methods that would have been developed by manual MS/MS procedures. Chovan et al. also reported that the MS/MS method development for 25 compounds could be performed in about an hour with the Automaton software and required minimal human intervention. 

The model 1020 software package includes interactive programmes specifically designed for complex mixture analysis and advanced automated programmes for routine analysis. All system functions are computer controlled with minimal knowledge of mass spectrometry. 

Although the current software package was prepared to work with the five most important human cytochromes, this procedure can be adopted to work with any CYP structure and applied to humans, bacteria, fish and plant CYPs. There are more than 120 P450 families, and more than 1000 P450 enzymes. All these structures can in theory be imported, processed and used for the prediction of the site of metabolism. The procedure is totally automated and does not require user assistance. It only requires the availability of the 3D structure of the enzyme and input of the compound(s) to be evaluated. 

Usually this strip sorting is performed manually. However, frequency matching is - at least in principle - amenable to computer automation. Several different research groups have developed software packages in recent years that take several triple and double reso-... 

A number of computer software packages are available to the analyst to assist in the planning and execution of both method development and validation experiments. The attraction of these systems is that they can automate the validation process from planning the experiment to test execution to the presentation of the data in a final report form. 

ELVES has been developed as an expert system, by James Holton and Tom Alber, to go from data collection frames to structure without human intervention and will obviate the need for intermediate space-group determination described above. Very recently, 12 different European sites have been collaborating to develop a software package known as DNA (automateD collectioN of datA) for the automatic collection and indexing of macromolecular diffraction data. Further information is available at the web site www.dna.ac.uk. 

An emerging goal in the field of macromolecular crystallography methods development is the overall automation of the time-consuming steps in structure solution. To a large extent, two software packages exemplified that concept at the turn of the previous... 

In order to obtain detailed structure, a knowledge of diffraction intensities is essential, the intensities being related to the structure factor. Computer-controlled single-crystal X-ray diffractometers with structure (software) packages have made structure elucidation a routine matter. The availability of synchrotron X-radiation of continuously variable wavelength has made X-ray diffraction a still more powerful structural tool for the study of solids. A technique of great utility to solid state chemists is the Rietveld treatment of powder X-ray diffraction profiles (Rietveld, 1969 Manohar, 1983). Automated structure packages for the determination of unknown structures by this method are now commercially available (see section 2.2.3). In Fig. 2.1, we show a typical set of profile data. 

A method which circumvents many of the disadvantages of the transmission line and cavity perturbation technique was pioneered by Stuchley and Stuchley (1980). This technique calculates the dielectric parameters from the microwave characteristics of the reflected signal at the end of an open-ended coaxial line inserted into a sample to be measured. This technique has been commercialized by Hewlett Packard with their development of a user-friendly software package (Hewlett Packard 1991) to be used with their network analyzer (Hewlett Packard 1985). This technique is outstanding because of its simplicity of automated execution as well as the fact that it allows measurements to be made over the entire frequency spectrum from 0.3 MHz to 20 GHz. 

The coupling of LC (liquid chromatography) with NMR (nuclear magnetic resonance) spectroscopy can be considered now to be a standard analytical technique. Today, even more complex systems, which also include mass spectrometry (MS), are used. The question arises as to how such systems are handled efficiently with an increasing cost and a decreasing availability of skilled personal. LC-NMR and LC-NMR/MS combine the well-established techniques of LC, NMR and MS. For each of those techniques, various automation procedures and software packages are available and used in analytical laboratories. However, due to the necessary interfacing of such techniques, completely new demands occur and additional problems have to overcome. 

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