Application of Predicted Collisional Cross Section to Metabolome Databases to Probabilistically Describe the Current and Future Ion Mobility Mass Spectrometry

Metabolomics is a powerful phenotyping platform with potential for high-throughput analyses. The primary technology for metabolite profiling is mass spectrometry. In recent years, the coupling of mass spectrometry with ion mobility spectrometry (IMS) has offered the promise of faster analysis time and greater resolving power. Our understanding of the potential impact of IMS on the field of metabolomics is limited by availability of comprehensive experimental data. In this analysis, we use a probabilistic approach to enumerate the strengths and limitations, the present and future, of this technology. This is accomplished through use of model metabolomes, predicted physicochemical properties, and probabilistic descriptions of resolving power. This analysis advances our understanding of the importance of orthogonality in resolving (separation) dimensions, describes the impact of the metabolome composition on resolution demands, and offers a system resolution landscape that may serve to guide practitioners in the coming years.

Automated summary

Metabolomics is a powerful platform for high-throughput analyses, primarily utilizing mass spectrometry for metabolite profiling. Recent advancements in coupling mass spectrometry with ion mobility spectrometry have shown potential for faster analysis time and improved resolution. This analysis uses a probabilistic approach to evaluate the strengths and limitations of the technology, highlighting the importance of orthogonality in resolving dimensions and the impact of metabolome composition on resolution demands.