The synthetic organic chemistry industry arguably began with the commercialization of the first synthetic dye, Mauveine, by Sir William Henry Perkin in 1856.  Throughout the next 150 years, research and development of dyes exploded in response to the growing demand for high performance colored products for multiple major industries, including textiles, plastics, coatings, cosmetics, and printing. While many thousands of prototype dyes have been designed, synthesized, characterized, and tested, most of the structural and property data have been kept from the open literature even though large segments of the colorant industry have matured and many high volume dyes are now off patent. This is unfortunate considering that dyes are of fundamental importance to a number of growing areas of science and technology, including solar energy capture, medicinal chemistry (e.g. photodynamic therapy for cancer treatment), biomarkers, environmental monitoring, security printing, and camouflage. The ability for all scientists to observe comprehensive dye structure-property relationship data could help advance the theoretical and practical understanding of the role of dyes in various complex systems.NC State University's recently formed Forensic Sciences Institute is building a dye library that will enable establishment of the first comprehensive cheminfomatics system for forensic trace evidence analysis of dyed materials, as well as a broad range of dye discovery projects.  As part of this effort, NC State recently secured a remarkable donation of approximately 100,000 dye samples, spectra and performance data that were made by a leading chemical manufacturer over a period of more than 50 years. Significant parts of the library will be made available online for free. The scope and challenges in developing a digitized structural database will be reviewed.  Once completed, the new library will provide all scientists with a powerful tool for dye discovery and knowledge.

Cheminfomatics for dye chemistry research: Bringing online an unprecedented 100,000 sample dye library

247th National Meeting (2014)

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