Digitizing a massive dye library

[below text is an excerpt from C&EN News written by Celia Henry Arnaud]

It takes a lot of drawers to hold the Max Weaver Dye Library. Each drawer holds between 600 and 1,000 vials.

A college of textiles is an unexpected place to find a chemist trained in high-resolution mass spectrometry. But the Wilson College of Textiles at North Carolina State University had something that attracted Nelson R. Vinueza: It is home to the Max A. Weaver Dye Library.

Weaver, a longtime researcher at Eastman Chemical, and his team collected dyes from the company over a period of more than 30 years. His efforts resulted in a treasure trove of about 98,000 vials of dye molecules dating from the 1960s to the 1980s, which Eastman donated to NC State in 2013, along with accompanying fabric swatches. NC State hired Vinueza that same year, and he’s now codirector, with Harold S. Freeman, of the dye library.

The library team is working to make the collection publicly available, in part to encourage researchers to find new uses for the compounds other than as textile dyes. As a first step toward that goal, Vinueza, computational chemist Denis Fourches, and coworkers have digitized and analyzed the structures of 2,700 of the dyes. The team recently reported the results of this work, giving chemists a first glimpse at the structural diversity within the collection (Chem. Sci. 2017, DOI: 10.1039/C7SC00567A).