PNNL

The Pacific Northwest Advanced Compound Identification Core (PNACIC) brings together innovations in computational chemistry and advanced ion mobility spectrometry—mass-spectrometry instrumentation to create a revolutionary new platform for comprehensive, unambiguous identification of endogenous metabolites and anthropogenic molecules. The PNACIC is a collaboration between the Integrative Omics and Computational Biology Groups at Pacific Northwest National Laboratory (PNNL) and the Wishart Lab at the University of Alberta.

Researchers at the PNACIC are working toward three main objectives:

• Create an integrated computational chemistry and machine learning pipeline for predicting molecular properties that will expand metabolite reference libraries.
• Develop and apply a multi-attribute feature-matching approach for informed chemical identification.
• Share components of the computational approaches and tools, in silico reference libraries, and associated experimental methods, with the metabolomics and biomedical research communities.

The innovations created by PNACIC researchers will produce the first high-resolution metabolomics platform for global chemical identification in biological and environmental samples. This will allow researchers the ability to search for, and identify, hundreds of thousands of previously unannotated compounds. These annotations will improve our understanding of the processes and functions of environmental microbiomes and transform the search for disease biomarkers.

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Funding for PNACIC comes from the National Institutes of Health, Common Fund Metabolomics Program and the National Institute of Environmental Health Sciences.