Processing software/tools

In addition to software tools to help postacquisition processing, software tools to help mass spectral interpretation, particularly MS/MS, have taken new strides as well (Heinonen et al., 2008). One example of such a software tool is the MathSpec program. The details of the MathSpec approach have been explained (Sweeney, 2003). MathSpec software is used in conjunction with MS/MS spectra obtained under high-resolution conditions. The software systematically attempts to assemble possible parts (from the MS/MS fragment data) of the molecule into a rational molecule. Other examples of structure elucidation software include HighChem s Mass Frontier and ACD/Labs ACD/MS Manager (Bayliss et al., 2007). Other metabolite prediction software tools such as Meteor are also being incorporated into LC-MS software as tools to help accelerate metabolite detection and characterization (Testa et al., 2005 Ives et al., 2007). 

Develop and use properly spatial analysis and image processing software tools for the right project management and maintenance of ecodesigns... 

Critical to the successtlil completion of this process are the software tools required to store and analyse the inspection and related data. This is a major task and to achieve this OIS has produced, in conjunction with a major specialist technical software provider, the Asset Condition Evaluation Tool (Acet). Acet is a comprehensive suite of programs which draws on the extensive experience of engineers working in this field for many years, to provide a readily usable and highly auditable package for this application. 

Korde, U. 1997 Planning for Variation in Manufacturing Processes - a process tolerance analysis software tool. SAE Technical Paper No. 970683. 

Sandoz (Ankers, 1995) has developed a software tool to assist chemists and engineers in identifying hazards, and inherently safer process options. 

Figure 1. General scneme for acquiring new hardware/software tools and methods for process automation and control.

Current computerized analyses of adverse events still typically consist of a vast number of discrete, often personal, ad hoc processes that mimic paper and pencil methods. Some commercial-off-the-shelf (COTS) software tools (e.g., Adobe Acrobat , Microsoft Word , Excel ) do have the capability to search for specihc terms in electronic documents/case reports and do have navigational tools with hyperlinks and fullfull-text indexing that enable researchers to create their own hyperlinks. Some other COTS software tools (e.g., SAS , Excel , Access , IMP ) allow importation of electronic case report tabulations (ECRT) for more detailed analysis. 

Once a structure of the desired protein has been solved, it is a very rapid process to produce subsequent high-quality structures and, in fact, some groups have even linked various scripts together, or modified software tools to provide much more automated software aids to repeated crystal structure solution, such as when solving multiple ligand complexes of the same protein [7]. 

MAWI - software tool for 3D image processing developed especially for the analysis of images of microstructures (http //www.itwm.fraunhofer.de/mab/ projects/MAVI)... 

There are many software tools available to help with the acquisition, processing and interpretation of NMR data. Attempts have been made to automate the verification process and even perform full structural elucidations of unknown compounds. As you might guess from the complexity of the interpretation chapters, these software solutions are not foolproof It remains to be seen whether they ever will be good enough but there have certainly been some major steps forward in all of these areas. 

The brain s remarkable ability to learn through a process of pattern recognition suggests that, if we wish to develop a software tool to detect patterns in scientific or, indeed, any other kind of data, the structure of the brain could be a productive starting point. This view led to the development of artificial neural networks (ANNs). The several methods that are gathered under the ANN umbrella constitute some of the most widely used applications of Artificial Intelligence in science. Typical areas in which ANNs are of value include ... 

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 detailed tasks for Fault Management and Network Expansion are now rewritten to use these tools (see Figure 7.12). The old network expansion tasks are replaced by new procedures, but both the old and the new achieve the same high-level aims the new tools provide a new refinement in which portions of the high-level tasks are performed by software tools. This is a good case for separating the detailed and abstract views of the business. We can then easily deal with the different realizations of the business processes, including those that involve software. 

For the application of biomolecular NMR in the process of hit identification and hit validation, four important components have to be optimized (i) supply of the target molecule, (ii) selection of ligands, (iii) hardware for automated sample preparation and high-sensitivity measurements, and (iv) software tools for automated data evaluation. 

Automated qualification software is yet another area of CDS development that has been affected by regulatory compliance. When you look at today s CDS solutions, it is typical to see the system providing direct digital control of the instrumentation. Many CDS manufacturers offer software tools that are capable of automating the installation qualification (IQ) and operational qualification (OQ) process. In addition, some manufacturers also offer software that can automate the performance qualification (PQ) for the various forms of instrumentation that it is capable of controlling. These automated software tools are not only time savers for the laboratory, but they also help to properly document the system qualification effort. 

Expert systems have been investigated for 20 years. The implementation of expert systems is now being undertaken on a widespread basis, due to the availability of hardware and software tools which alleviate the "knowledge-engineer bottleneck", allowing cost effective implementation. In a similar way, real-time applications of expert systems require tools to allow straightforward implementation. We have presented a software/hardware structure which supports knowledge-base capture and real-time inference for process applications. 

---