Computer-aided Formulating

November 2, 2007 | Contact Author | By: Robert Y. Lochhead, The University of Southern Mississippi
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Keywords: formulation | computer-generated | informatics | computation | combinatorial | high-throughput | electronic data record

Abstract: Informatics techniques have been developed that are capable of manipulating huge data sets that underpin modern formulation—from mining for information, to analyzing vast amounts of data. This article highlights how the use of computer technology can increase the efficiency and efficacy of formulating.

Using conventional methods, a productive scientist and technician can conduct about 1,000 experiments per year. The cost of this research in the United States would be about US$500,000; therefore, the cost per experiment would be about US$500. For this reason, large companies are turning to high throughput techniques to increase research productivity and rates of innovation.

The modern formulator’s tool kit should include informatics software to help mine, analyze, select and optimize data that relates molecular structure to desired attributes. Simulation software for studying chemicals and materials provides a foundation that gives insight and even predictive capabilities to the modern formulator. Automated techniques can identify links between desired formulation properties and the structure and order within the compositions—from the molecular (<1nm) and nanoscale, to the mesoscale and bulk scale (>1 micron).

The benefits of molecular simulation softwarea , as described by one manufacturer, include: greater experimental efficiency thus lowering research costs; a more thorough exploration of new products and solutions to challenges; reduced time to market; the rescue of stalled products; and optimal risk management through safety testing and failure analysis.