Nav: Home

Researchers release first chemical map of dyes from historic dye library

April 12, 2017

Researchers from North Carolina State University have released the first chemical "map" 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.

NC State analytic chemist Nelson Vinueza is working on digitizing and analyzing the library so that its contents are accessible to the public. "Each vial has the chemical structure written on it, so we must first digitize those molecular structures and then select candidates to do further characterization," Vinueza says. "Obviously 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."

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.

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 database. "There are 58 million chemicals in the ChemSpider database, and 143 of the dyes have completely unique chemistry, which is really fantastic," Vinueza says.

"We 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," Vinueza continues. "This dye library could prove invaluable in creating cutting-edge solutions to problems ranging from human health to the environment."

"The 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," Fourches says. "Doing that same analysis by experimentally characterizing and testing all samples in a lab would take decades.

"And 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' chemical structures can lead to dramatic changes of their properties. This library is a real treasure trove for chemists."
-end-
The research appears in Chemical Science, and was funded by NC State Chancellor's 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's laboratory, research assistant professor Malgorzata Szymczyk, Ciba professor of Dye Chemistry Harold Freeman, Dean David Hinks, and the Environmental Protection Agency's Antony Williams contributed to the work.

Note to editors: An abstract of the paper follows.

"Weaver's Historic Accessible Collection of Synthetic Dyes: A Cheminformatics Analysis"

DOI: 10.1039/C7SC00567A

Authors: 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

Published: Chemical Science

Abstract:

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's 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.

North Carolina State University

Related Lead Articles:

Poor diet can lead to blindness
An extreme case of 'fussy' or 'picky' eating caused a young patient's blindness, according to a new case report published today [2 Sep 2019] in Annals of Internal Medicine.
What's more powerful, word-of-mouth or following someone else's lead?
Researchers from the University of Pittsburgh, UCLA and the University of Texas published new research in the INFORMS journal Marketing Science, that reveals the power of word-of-mouth in social learning, even when compared to the power of following the example of someone we trust or admire.
UTI discovery may lead to new treatments
Sufferers of recurring urinary tract infections (UTIs) could expect more effective treatments thanks to University of Queensland-led research.
Increasing frailty may lead to death
A new study published in Age and Ageing indicates that frail patients in any age group are more likely to die than those who are not frail.
Discovery could lead to munitions that go further, much faster
Researchers from the U.S. Army and top universities discovered a new way to get more energy out of energetic materials containing aluminum, common in battlefield systems, by igniting aluminum micron powders coated with graphene oxide.
Shorter sleep can lead to dehydration
Adults who sleep just six hours per night -- as opposed to eight -- may have a higher chance of being dehydrated, according to a study by Penn State.
For the brokenhearted, grief can lead to death
Grief can cause inflammation that can kill, according to new research from Rice University.
Lead or follow: What sets leaders apart?
Leaders are more willing to take responsibility for making decisions that affect the welfare of others.
Taking the lead toward witchweed control
A compound that binds to and inhibits a crucial receptor protein offers a new route for controlling a parasitic plant.
How looking at the big picture can lead to better decisions
New research suggests how distancing yourself from a decision may help you make the choice that produces the most benefit for you and others affected.
More Lead News and Lead Current Events

Trending Science News

Current Coronavirus (COVID-19) News

Top Science Podcasts

We have hand picked the top science podcasts of 2020.
Now Playing: TED Radio Hour

Teaching For Better Humans 2.0
More than test scores or good grades–what do kids need for the future? This hour, TED speakers explore how to help children grow into better humans, both during and after this time of crisis. Guests include educators Richard Culatta and Liz Kleinrock, psychologist Thomas Curran, and writer Jacqueline Woodson.
Now Playing: Science for the People

#556 The Power of Friendship
It's 2020 and times are tough. Maybe some of us are learning about social distancing the hard way. Maybe we just are all a little anxious. No matter what, we could probably use a friend. But what is a friend, exactly? And why do we need them so much? This week host Bethany Brookshire speaks with Lydia Denworth, author of the new book "Friendship: The Evolution, Biology, and Extraordinary Power of Life's Fundamental Bond". This episode is hosted by Bethany Brookshire, science writer from Science News.
Now Playing: Radiolab

Space
One of the most consistent questions we get at the show is from parents who want to know which episodes are kid-friendly and which aren't. So today, we're releasing a separate feed, Radiolab for Kids. To kick it off, we're rerunning an all-time favorite episode: Space. In the 60's, space exploration was an American obsession. This hour, we chart the path from romance to increasing cynicism. We begin with Ann Druyan, widow of Carl Sagan, with a story about the Voyager expedition, true love, and a golden record that travels through space. And astrophysicist Neil de Grasse Tyson explains the Coepernican Principle, and just how insignificant we are. Support Radiolab today at Radiolab.org/donate.