PNNL

The Pacific Northwest Advanced Compound Identification Core (PNACIC) brings together innovations in computational chemistry and multi-dimensional mass spectrometry instrumentation to create a revolutionary new workflow for identification of  unknown molecules.  

The PNACIC provides capabilities for identifying three classes of molecules: 

• Novel mRNA modifications. 
• Novel protein post-translational modifications. 
• Unknown metabolites and related small molecules. 

Traditional analytical approaches for identifying molecules rely on matching molecular signatures from samples to similar information contained in reference libraries generated through analysis of pure compounds. 

This is a poor fit to the molecular identification challenge because: 1) the number of authentic reference compounds is very limited compared to the number of potential molecules, 2) the number of molecular signatures typically measured is inadequate for resolving structurally similar compounds and providing the necessary specificity for unambiguous identification, and 3) the approaches fail entirely for identifying completely novel molecules. 

The PNACIC has disrupted this paradigm by coupling comprehensive computational predictions of measurable molecular signatures with high-resolution ion mobility spectrometry, infrared spectroscopy, tandem mass spectrometry, and accurate mass measurements.