PNNL

m/q leverages PNNL’s expertise in chemical and biomolecular mass spectrometry, as well as coherent computing and analytics incorporating first principle and data-driven models, to address these challenges.

The utilization of mass spectrometry (MS) for molecular analysis and measurement has experienced remarkable growth in the past two decades. Consequently, MS-based methods have found application in areas such as threat detection, forensic inquiries, and the exploration of biological systems, resulting in numerous innovative insights and a wealth of new knowledge. B ecause of the currently implemented molecular measurement paradigm, the knowledge of a sample obtained from a mass spec measurement is incomplete (up to 50-90% of sample constituents remain unidentified), and this is due to a lack of complete and predictive understanding of the fundamental processes underlying a measurement. O ur comprehension of the fundamental processes underlying molecular MS remains limited, impeding the technique's full potential.

The Pursuit of a Reference-Free Measurement Paradigm

The m/q Initiative focuses its research activities through the integration of the following technical areas:

• Ionization and Matrix Effects – ionization chemistry and ion-molecule interactions
• Separations and Detection – ion physics and manipulation
• Molecular Modeling – computational approaches for predicting ion properties
• Statistics and Machine Learning – analysis tools to fully use and gain a deeper understanding of measurement data.
• Infrastructure and Equipment – use of PNNL’s supercomputing assets

PNNL is uniquely positioned in the scientific community to lead the next paradigm of mass spectrometry measurement systems.