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93% baseline accuracyUltrahigh

Floodlight™ is a novel software tool developed at Southwest Research Institute® (SwRI®) to provide rapid discovery of known and unknown chemical compounds by automating the signal quality review process. These tools can support client workflows to improve chemical identification.

Floodlight is a cheminformatics machine learning tool that can integrate with existing analytical chemistry workflows to support deep analysis of large data sets, including comprehensive two-dimensional gas chromatography/ mass spectrometry (GCxGC/MS). This high-throughput software package can drastically reduce the amount of time, effort and cost for signal quality interpretation.

A single sample can yield 100s to 1000s of signals, all potentially significant.

The automated review process demonstrates accuracy equivalent to a human expert (93%) or higher.

Artificial Intelligence for Signal Quality ReviewAutomated Spectra Review for High-Throughput Mass Spectrometry Workflows

Floodlight is a product created by the Artificial Intelligence Mass Spectrometry (AIMS) team at SwRI. The AIMS team includes data scientists and analytical chemists with a mission to expand our understanding of the molecular world. Our expertise in mass spectrometry data analysis draws upon decades of experience in analytical chemistry and computer science to develop algorithms utilizing cheminformatics and machine learning. We provide simple and scalable artificial intelligence solutions for analysis of mass spectrometry data over a broad spectrum of industries.

We welcome your inquiries.For more information, please contact:

Andrew Schaub, PhD Keith Pickens, PhDIntelligent Systems AIMS Program Director210.522.6876 210.522.3910aschaub@swri.org kpickens@swri.org

Southwest Research Institute is a premier independent, nonprofit research and development organization using multidisciplinary services to provide solutions to some of the world’s most

challenging scientific and engineering problems. Headquartered in San Antonio, Texas, our client-focused, client-funded organization occupies 1,500 acres, providing more than 2.3 million

square feet of laboratories, test facilities, workshops, and offices for approximately 3,000 employees who perform contract work for government and industry clients.

An Equal Employment Opportunity/Affirmative Action EmployerRace/Color/Religion/Sex/Sexual Orientation/Gender Identity/National Origin/Disabled/Veteran

Committed to Diversity in the Workplace

©2020 Southwest Research Institute. All rights reserved.

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Obstacles in Non-Target Analysis and Suspect Screening

• Large amounts of data (thousands of peaks produced)• Manual review of many identified signals (20-50%)

required due to artifacts or low quality

• Several man-hours per sample needed to accurately complete initial processing takes

• Inconsistencies caused by distractions, fatigue, and subjective review decisions

• Lack of emphasis on pattern analysis, a primary tool for interpretation, due to data overload

Solutions with Floodlight Cheminformatics

• Accuracy maintained• Intuitive and modern GUI• High-throughput screening• User-focused to keep the chemist in charge• Signal quality assessments powered by machine

learning

• Targeted and non-targeted workflows simplified• Integration with upcoming chemical data correlation

and visualization tools

• Three preset levels of automation that meet sensitivity and specificity over a wide range of projects ◦ Ultrahigh level fully automates entire signal review

process at 93% accuracy

◦ High level automates 70% of signals with 97% accuracy ◦ Medium level automates 50% of signals with 99%

accuracy

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