Researchers from North Carolina State University have released the first chemical \u201cmap\u201d of dyes from the Max A. Weaver Dye Library, which contains almost 100,000 samples of unique dyes and fabrics. The information could assist researchers in developing dyes with desirable properties.<\/p>\n
NC State analytic chemist Nelson Vinueza is working on digitizing and analyzing the library so that its contents are accessible to the public. \u201cEach vial has the chemical structure written on it, so we must first digitize those molecular structures and then select candidates to do further characterization,\u201d Vinueza says. \u201cObviously with a library of this size, the time and expense associated with characterizing each dye would be prohibitive, so we needed a faster, more efficient way to be able to analyze these dyes.\u201d<\/p>\n
Vinueza partnered with NC State computational chemist Denis Fourches to create a cheminformatics map of the 2,700 dyes that had their molecular structures already digitized. The computer models allowed the researchers to compare dyes with similar chemical structures and properties.<\/p>\n
The cheminformatics analysis also enabled the identification of 150 chemically unique dyes representative of the library. In order to assist researchers in developing dyes with desirable properties, these sampled chemical structures are now publicly available in the ChemSpider<\/a> database (www.chemspider.com\/DatasourceDetails.aspx?id=900). \u201cThere are 58 million chemicals in the ChemSpider database, and 143 of the dyes have completely unique chemistry, which is really fantastic,\u201d Vinueza says.<\/p>\n
The research appears in Chemical Science<\/em><\/a>, and was funded by NC State Chancellor\u2019s Faculty Excellence program. The Max A. Weaver Dye Library was donated to the NC State College of Textiles in 2014 by the Eastman Chemical Company. Vinueza and Fourches are co-corresponding authors. Postdoctoral scholar Melaine Kuenemann in the Fourches laboratory is lead author. NC State graduate students Yufei Chen and Nadia Sultana from Vinueza\u2019s laboratory, research assistant professor Malgorzata Szymczyk, Ciba professor of Dye Chemistry Harold Freeman, Dean David Hinks, and the Environmental Protection Agency\u2019s Antony Williams contributed to the work.<\/p>\n
Note to editors<\/strong>:\u00a0 An abstract of the paper follows.<\/p>\n
DOI: <\/strong>10.1039\/C7SC00567A<\/a><\/p>\n
This post was originally published<\/a> in NC State News.<\/em><\/p>","protected":false,"raw":"
Researchers from North Carolina State University have released the first chemical \u201cmap\u201d of dyes from the Max A. Weaver Dye Library, which contains almost 100,000 samples of unique dyes and fabrics. The information could assist researchers in developing dyes with desirable properties.<\/p>\n
NC State analytic chemist Nelson Vinueza is working on digitizing and analyzing the library so that its contents are accessible to the public. \u201cEach vial has the chemical structure written on it, so we must first digitize those molecular structures and then select candidates to do further characterization,\u201d Vinueza says. \u201cObviously with a library of this size, the time and expense associated with characterizing each dye would be prohibitive, so we needed a faster, more efficient way to be able to analyze these dyes.\u201d<\/p>\n
Vinueza partnered with NC State computational chemist Denis Fourches to create a cheminformatics map of the 2,700 dyes that had their molecular structures already digitized. The computer models allowed the researchers to compare dyes with similar chemical structures and properties.<\/p>\n
The cheminformatics analysis also enabled the identification of 150 chemically unique dyes representative of the library. In order to assist researchers in developing dyes with desirable properties, these sampled chemical structures are now publicly available in the ChemSpider<\/a> database (www.chemspider.com\/DatasourceDetails.aspx?id=900). \u201cThere are 58 million chemicals in the ChemSpider database, and 143 of the dyes have completely unique chemistry, which is really fantastic,\u201d Vinueza says.<\/p>\n
The research appears in Chemical Science<\/em><\/a>, and was funded by NC State Chancellor\u2019s Faculty Excellence program. The Max A. Weaver Dye Library was donated to the NC State College of Textiles in 2014 by the Eastman Chemical Company. Vinueza and Fourches are co-corresponding authors. Postdoctoral scholar Melaine Kuenemann in the Fourches laboratory is lead author. NC State graduate students Yufei Chen and Nadia Sultana from Vinueza\u2019s laboratory, research assistant professor Malgorzata Szymczyk, Ciba professor of Dye Chemistry Harold Freeman, Dean David Hinks, and the Environmental Protection Agency\u2019s Antony Williams contributed to the work.<\/p>\n
Note to editors<\/strong>:\u00a0 An abstract of the paper follows.<\/p>\n
DOI: <\/strong>10.1039\/C7SC00567A<\/a><\/p>\n