m/q Initiative

The use of mass spectrometry (MS) in molecular characterization and quantification has grown exponentially over the past two decades. As a result, MS-based approaches have been adopted in threat detection, forensic investigations, and studies of biological systems, leading to many novel insights and new accumulated knowledge. However, the understanding of the fundamental processes that occur during molecular MS is still limited and hinders the full utilization of the technique.

The m/q Initiative is transforming the utility of MS through a comprehensive, unified, and predictive understanding of the chemistry and physics of all ions throughout an experiment, which is then used to predict a quantitative spectral response. m/q will deliver transformational modeling and analysis techniques to enable standards-free identification and quantification of molecules via MS, as well as analyte-specific detection capabilities.


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

Enabling Technical Areas Will Focus Initiative Work

To achieve the goals of a full system understanding of ion dynamics and a predictive capability to allow for targeted tailoring of system parameters in real time to drive an optimal analytical measurement outcome, the m/q Initiative will focus its research activities on the integration of four enabling 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.

These enabling technical areas are tightly integrated and work in a complementary fashion such that experimental results drive the continuous development of the computational tools. As a result of experience gained in developing these tools, PNNL will be uniquely positioned in the scientific community to lead the next paradigm of mass spectrometry measurement systems.