InSpectra - A platform for identifying emerging chemical threats
Mathieu Feraud1, Jake W O'Brien2, Saer Samanipour3
1Queensland Alliance for Environmental Health Sciences (QAEHS), The University of Queensland, Australia.
Journal of Hazardous Materials
|May 12, 2023
Summary
InSpectra is a new, open-source platform for automated non-target analysis (NTA) using high-resolution mass spectrometry (HRMS). It simplifies identifying emerging chemical threats from complex data, enhancing reproducibility and collaboration.
Area of Science:
- Analytical Chemistry
- Environmental Science
- Toxicology
Background:
- High-resolution mass spectrometry (HRMS) is vital for identifying biologically relevant chemicals.
- Large, complex HRMS datasets and vendor-specific software hinder chemical identification.
- Existing tools lack flexibility and interoperability for advanced data processing.
Purpose of the Study:
- Introduce InSpectra, a vendor-independent platform for automated non-target analysis (NTA).
- Enable systematic detection and prioritization of emerging chemical threats.
- Facilitate reproducible and transparent HRMS data analysis and sharing.
Main Methods:
- Developed InSpectra as a web-based, open-source, modular platform.
- Integrated cloud computing for parallel processing and big data archiving.
- Designed flexible workflows for NTA and suspect screening.
Main Results:
- InSpectra provides automated, systematic detection of emerging chemical threats.
- The platform supports vendor-independent HRMS data interpretation.
- Facilitates community curation and sharing of HRMS data.
Conclusions:
- InSpectra offers a robust, reproducible solution for identifying chemical threats.
- The platform enhances NTA capabilities through automation and collaboration.
- Promotes advancements in HRMS data analysis and chemical threat detection.
Keywords:
ArchivingChemicals of emerging concernHigh-resolution mass spectrometryNon-target analysisSuspect screeningMore Related Videos
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