New software tool SwRI wins R&D 100 award


image: The Floodlight â„¢ untargeted analysis system is one of three technologies developed by SwRI and recognized by R&D magazine as one of the most important innovations of 2021. The new technology performs an automated review of the quality of Two-dimensional gas chromatography mass spectrometry data with accuracies comparable to human experts in a fraction of the time.
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Credit: SwRI

SAN ANTONIO – October 25, 2021 – Floodlight â„¢ software – a tool that helps in the efficient discovery of a large number of chemicals found in a wide variety of substances, including food, air and consumer products – a was developed by the Southwest Research Institute and recognized by R&D World magazine as one of the 100 Most Important Innovations of 2021. This chemistry machine learning tool integrates with analytical chemistry software to provide in-depth analysis of the Two-dimensional gas chromatography (GCxGC-MS) mass spectrometry and metadata.

GCxGC-MS instruments detect and identify chemicals in a test sample. Floodlight is a game-changer for processing non-targeted analytics (NTA) data. In the NTA, all substances detected by the instrument are evaluated, producing large amounts of data. This contrasts with traditional targeted analyzes in which only specified chemicals are searched for evaluation, producing more limited results. SwRI has invested internal funding to develop Floodlight technology.

“The known chemicals in a particular sample are relatively easy to find and quantify,” said Dr Kristin Favela, analytical chemist specializing in forensic chemistry and one of the leaders of the development team. “The NTA is another story. Through a large, multi-year NTA consumer product program, we found that only about 20% of identified chemicals were listed on product labels or data sheets. The remaining 80% were not previously identified in these products. We don’t know the possible health effects of exposure to chemicals if we don’t know they are in the products.

Without artificial intelligence algorithms, the large amount of NTA data collected requires careful manual examination by a chemist to identify and rule out data artifacts, flaws in data caused by equipment, techniques, or conditions. Automating this data quality review with Floodlight was necessary to develop a viable analysis process.

“The key to Floodlight software is artificial intelligence and machine learning algorithms that enable advanced analysis of chemical big data,” said Dr Keith Pickens, a leader of the Artificial Intelligence for Mass Spectrometry group. (AIMS) at SwRI. “Floodlight software is a sophisticated software tool that can make sense of the vast amounts of data generated by NTA. “

SwRI is well positioned to tackle this problem, with extensive expertise in analytical chemistry, machine learning, data science and engineering. The key to Floodlight technology is SwRI’s experience in labeling field truth data for chemicals in a wide range of consumer products, from food and drugs to packaging and toys. SwRI’s machine learning team, led by Michael Hartnett and David Vickers, used this data to train and develop new algorithms.

“With this automated method of examining signal quality, analytical chemists spend less time on a tedious but demanding task, while maintaining accuracies comparable to human experts,” Hartnett said. “This allows chemists to better use their expertise to characterize unknown compounds and draw conclusions about chemical samples.”

Chemical data analysis is used in analytical chemistry, environmental testing, and manufacturing. It provides the most valuable chemical information, helping to guide the decision making process in the chemical context. SwRI’s chemical data analysis solutions range from chemical testing to data analysis and software development.

“We are committed to solving difficult technological challenges with innovative approaches,” said SwRI President and CEO Adam L. Hamilton, PE. “I am honored that SwRI remains at the forefront of technological advancements. It is an incredible honor to be recognized for having three of the 100 most important innovations of the year. “

In addition to Floodlight, technologies developed by SwRI Catalyzed Diesel Exhaust Fluid, or Cat-DEF â„¢, and Eco-Mobility with Connected Powertrains were recognized in this year’s innovation awards competition. The R&D 100 Awards are among the most prestigious innovation award programs, honoring the top 100 breakthrough technologies every year since 1963. Recipients come from research institutions, academic and government laboratories, Fortune 500 companies and small organizations. Since 1971, SwRI has won 50 R&D 100 awards.

Floodlight was developed by SwRI’s Artificial Intelligence Mass Spectrometry (AIMS) group, which uses data science and analytical chemistry to advance the analysis of mass spectrometry data.

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