{"id":9013,"date":"2017-04-12T15:30:04","date_gmt":"2017-04-12T19:30:04","guid":{"rendered":"https:\/\/textiles.ncsu.edu\/news\/?p=9013"},"modified":"2023-03-04T08:41:43","modified_gmt":"2023-03-04T13:41:43","slug":"researchers-release-first-chemical-map-dyes-historic-dye-library","status":"publish","type":"post","link":"https:\/\/textiles.ncsu.edu\/news\/2017\/04\/researchers-release-first-chemical-map-dyes-historic-dye-library\/","title":{"rendered":"Researchers Release First Chemical Map of Dyes from Historic Dye Library"},"content":{"rendered":"<section class=\"wp-block-cn-contact-list\"><h2 class=\"contact-list__heading\">For Immediate Release<\/h2><div class=\"wp-block-cn-contact\"><span class=\"contact__name\">Tracey Peake<\/span><a href=\"mailto:tracey_peake@ncsu.edu\" class=\"contact__email\" data-ua-cat=\"Contact Block\" data-ua-action=\"Email Link Click\" data-ua-label=\"Tracey Peake\">tracey_peake@ncsu.edu<\/a><a href=\"tel:919.515.6142\" class=\"contact__phone\" data-ua-cat=\"Contact Block\" data-ua-action=\"Phone Link Click\" data-ua-label=\"Tracey Peake\">919.515.6142<\/a><\/div><\/section>\n\n<p>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<p>NC&#160;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<p>Vinueza partnered with NC&#160;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<p>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 <a href=\"http:\/\/www.chemspider.com\/DatasourceDetails.aspx?id=900\">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<p>\u201cWe believe that this addition can prove invaluable to researchers who are looking for particular characteristics in these chemicals, such as antibiotic or anti-cancer properties, or for dyes that absorb light in ways that could lead to better solar-cell technology,\u201d Vinueza continues. \u201cThis dye library could prove invaluable in creating cutting-edge solutions to problems ranging from human health to the environment.\u201d<\/p>\n<p>\u201cThe chemical maps and the other cheminformatics modeling techniques we used here provide a cheaper and faster way to screen for chemical dyes with the desired properties,\u201d Fourches says. \u201cDoing that same analysis by experimentally characterizing and testing all samples in a lab would take decades.<\/p>\n<p>\u201cAnd since these dyes were constructed sequentially over time, it is straightforward to pinpoint where structural changes led to properties of interest. We actually show that small modifications of the dyes\u2019 chemical structures can lead to dramatic changes of their properties. This library is a real treasure trove for chemists.\u201d<\/p>\n<p>The research appears in <a href=\"http:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2017\/sc\/c7sc00567a#!divAbstract\"><em>Chemical Science<\/em><\/a>, and was funded by NC&#160;State Chancellor\u2019s Faculty Excellence program. The Max A. Weaver Dye Library was donated to the NC&#160;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&#160;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<p style=\"text-align: center\">-peake-<\/p>\n<p><strong>Note to editors<\/strong>:\u00a0 An abstract of the paper follows.<\/p>\n<p><strong>\u201cWeaver\u2019s Historic Accessible Collection of Synthetic Dyes:\u00a0 A Cheminformatics Analysis\u201d<\/strong><\/p>\n<p><strong>DOI: <\/strong><a href=\"http:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2017\/sc\/c7sc00567a#!divAbstract\">10.1039\/C7SC00567A<\/a><\/p>\n<p><em>Authors<\/em>: Melaine Kuenemann, Malgorzata Szymczyk, Yufei Chen, Nadia Sultana, David Hinks, Harold Freeman, Denis Fourches, Nelson Vinueza, North Carolina State University; Antony Williams, Environmental Protection Agency<br \/>\n<em>Published<\/em>: <em>Chemical Science<\/em><\/p>\n<p><strong>Abstract:<br \/>\n<\/strong>We present the Max Weaver Dye Library, a collection of ~98,000 vials of custom-made and largely sparingly water-soluble dyes. Two years ago, the Eastman Chemical Company donated the Library to North Carolina State University. This unique collection of chemicals, housed in the College of Textiles, also includes tens of thousands of fabric samples dyed using some of the library\u2019s compounds. Although the collection lies at the core of hundreds of patented inventions, the overwhelming majority of this chemical treasure trove has never been published or shared outside of a small group of scientists. Thus, the goal of this donation was to make this chemical collection, and associated data, available to interested parties in the research community. To date, we have digitized a subset of 2,700 dyes which allowed us to start the constitutional and structural analysis of the collection using cheminformatics approaches. Herein, we open the discussion regarding the research opportunities offered by this unique library.<\/p>\n<p>&nbsp;<\/p><p><em>This post was <a href=\"https:\/\/news.ncsu.edu\/2017\/04\/vinueza-dye-library\/\">originally published<\/a> in NC&#160;State News.<\/em><\/p>","protected":false,"raw":"<!-- wp:cn\/contact-list --><section class=\"wp-block-cn-contact-list\"><h2 class=\"contact-list__heading\">For Immediate Release<\/h2><!-- wp:cn\/contact --><div class=\"wp-block-cn-contact\"><span class=\"contact__name\">Tracey Peake<\/span><a href=\"mailto:tracey_peake@ncsu.edu\" class=\"contact__email\" data-ua-cat=\"Contact Block\" data-ua-action=\"Email Link Click\" data-ua-label=\"Tracey Peake\">tracey_peake@ncsu.edu<\/a><a href=\"tel:919.515.6142\" class=\"contact__phone\" data-ua-cat=\"Contact Block\" data-ua-action=\"Phone Link Click\" data-ua-label=\"Tracey Peake\">919.515.6142<\/a><\/div><!-- \/wp:cn\/contact --><\/section><!-- \/wp:cn\/contact-list -->\n\n<p>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<p>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<p>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<p>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 <a href=\"http:\/\/www.chemspider.com\/DatasourceDetails.aspx?id=900\">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<p>\u201cWe believe that this addition can prove invaluable to researchers who are looking for particular characteristics in these chemicals, such as antibiotic or anti-cancer properties, or for dyes that absorb light in ways that could lead to better solar-cell technology,\u201d Vinueza continues. \u201cThis dye library could prove invaluable in creating cutting-edge solutions to problems ranging from human health to the environment.\u201d<\/p>\n<p>\u201cThe chemical maps and the other cheminformatics modeling techniques we used here provide a cheaper and faster way to screen for chemical dyes with the desired properties,\u201d Fourches says. \u201cDoing that same analysis by experimentally characterizing and testing all samples in a lab would take decades.<\/p>\n<p>\u201cAnd since these dyes were constructed sequentially over time, it is straightforward to pinpoint where structural changes led to properties of interest. We actually show that small modifications of the dyes\u2019 chemical structures can lead to dramatic changes of their properties. This library is a real treasure trove for chemists.\u201d<\/p>\n<p>The research appears in <a href=\"http:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2017\/sc\/c7sc00567a#!divAbstract\"><em>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<p style=\"text-align: center\">-peake-<\/p>\n<p><strong>Note to editors<\/strong>:\u00a0 An abstract of the paper follows.<\/p>\n<p><strong>\u201cWeaver\u2019s Historic Accessible Collection of Synthetic Dyes:\u00a0 A Cheminformatics Analysis\u201d<\/strong><\/p>\n<p><strong>DOI: <\/strong><a href=\"http:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2017\/sc\/c7sc00567a#!divAbstract\">10.1039\/C7SC00567A<\/a><\/p>\n<p><em>Authors<\/em>: Melaine Kuenemann, Malgorzata Szymczyk, Yufei Chen, Nadia Sultana, David Hinks, Harold Freeman, Denis Fourches, Nelson Vinueza, North Carolina State University; Antony Williams, Environmental Protection Agency<br \/>\n<em>Published<\/em>: <em>Chemical Science<\/em><\/p>\n<p><strong>Abstract:<br \/>\n<\/strong>We present the Max Weaver Dye Library, a collection of ~98,000 vials of custom-made and largely sparingly water-soluble dyes. Two years ago, the Eastman Chemical Company donated the Library to North Carolina State University. This unique collection of chemicals, housed in the College of Textiles, also includes tens of thousands of fabric samples dyed using some of the library\u2019s compounds. Although the collection lies at the core of hundreds of patented inventions, the overwhelming majority of this chemical treasure trove has never been published or shared outside of a small group of scientists. Thus, the goal of this donation was to make this chemical collection, and associated data, available to interested parties in the research community. To date, we have digitized a subset of 2,700 dyes which allowed us to start the constitutional and structural analysis of the collection using cheminformatics approaches. Herein, we open the discussion regarding the research opportunities offered by this unique library.<\/p>\n<p>&nbsp;<\/p>"},"excerpt":{"rendered":"<p>The first chemical \u201cmap\u201d of dyes from the Max A. Weaver Dye Library has been released. The information could assist researchers in developing dyes with desirable properties.<\/p>\n","protected":false},"author":13,"featured_media":24904,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"source":"ncstate_wire","ncst_custom_author":"","ncst_show_custom_author":false,"ncst_dynamicHeaderBlockName":"ncst\/default-post-header","ncst_dynamicHeaderData":"{\"showAuthor\":true,\"showDate\":true,\"showFeaturedVideo\":false,\"caption\":\"\",\"displayCategoryID\":2131}","ncst_content_audit_freq":"","ncst_content_audit_date":"","footnotes":"","_links_to":"","_links_to_target":""},"categories":[490,512,479],"tags":[669,687],"displayCategory":null,"acf":[],"yoast_head":"<title>Researchers Release First Chemical Map of Dyes from Historic Dye Library - Wilson College of Textiles<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/textiles.ncsu.edu\/news\/2017\/04\/researchers-release-first-chemical-map-dyes-historic-dye-library\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Researchers Release First Chemical Map of Dyes from Historic Dye Library - Wilson College of Textiles\" \/>\n<meta property=\"og:description\" content=\"The first chemical \u201cmap\u201d of dyes from the Max A. 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