Chemical information processing tools

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Reactive System Screening Tool (RSST) The RSST is a calorimeter that quickly and safely determines reactive chemical hazards. It approaches the ease of use of the DSC with the accuracy of the VSP. The apparatus measures sample temperature and pressure within a sample containment vessel. Tne RSST determines the potential for runaway reactions and measures the rate of temperature and pressure rise (for gassy reactions) to allow determinations of the energy and gas release rates. This information can be combined with simplified methods to assess reac tor safety system relief vent reqiiire-ments. It is especially useful when there is a need to screen a large number of different chemicals and processes. 

The information to be compiled about the chemicals, including process intermediates, needs to be comprehensive enough for an accurate assessment of the fire and explosion characteristics, reactivity hazards, the safety and health hazards to workers, and the corrosion and erosion effects on the process equipment and monitoring tools. Current material safety data sheet (MSDS) information can be used to help meet this requirement but must be supplemented with process chemistry information, including runaway reaction and over-pressure hazards, if applicable. 

Despite these caveats, IR is an excellent tool for API process monitoring because of its chemical information content. This is particularly valuable in early-stage development when it can yield crucial information about unexpected reaction intermediates and side reactions and therefore lead directly to a more robust process. Commercial instrumentation is widely available for this purpose [78] and development of cheaper, smaller and more rugged instrumentation continues apace [79]. For example, a miniaturised mid-infrared spectrometer and... 

Through modeling of global experiments it is possible to elucidate the mechanism and identify a number of rate coefficients that must be determined accurately. In this procedure sensitivity and reaction path analyses are essential tools. The sensitivity analysis identifies the bottlenecks in the chemical conversion process, that is the rate-controlling elementary reactions. Reaction path analysis provides information about the major reaction pathways responsible for the production and consumption of each species. 

Among several techniques possible to design process measurement tools, those based on spectroscopic techniques such as near-infrared (NIR), infrared (IR), Raman, terahertz (THz), fluorescence and UV-Vis absorption offer obvious advantages for PAT owing to their speed, compactness and versatility. Spectroscopic assessment yields chemical information such as content of active pharmaceutical ingredient (API) or of the relative concentration of different ingredients in a suspension, a blend, a composite preparation/formulation. However, physical information may also be obtained that is directly or indirectly related to, for example, particle size, porosity and density. Physical information is particularly valuable in characterisation of manufacturing processes and for reliable prediction of finished product properties. 

Figure 12 Microreaction technology aims at production of (a) information, (b) tools for process development, and (c) chemicals.

The accurate tuning and control of the reaction conditions lead to impressively high product selectivity and energy efficiency. Thus, MSRs are versatile tools for the development of sustainable processes. Further objectives of the application of miniaturized reactors concern the generation of chemical information, facilitation of catalyst development, optimization, and characterization of reaction kinetics. 

Over the past 30 years the computer explosion has revolutionized information processing systems. These are powerful tools in the hands of innovative chemical engineers teamed with those of other disciplines, and the variety of applications is an impressive, growing list. Radical advances in soUd-state microelectronics and their rapid exploitation by the computer industry are making very low-cost microcomputers available. This continuing trend will open an even wider variety of industrial applications ranging from control of individual instruments and machines to systems for total processes. 

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