LipidOz: an Open-source Tool for Automated Elucidation of Lipid Double Bond Positions from Ozone-Induced Dissociation-IMS-MS Data

Ion Mobility (IM) advancements in Software, Data Bases, AI and Machine learning are quickly improving capabilities to make unknown identifications, separate and ID isomers, as well as improve workflows associated with metabolomics, lipidomics, PFAS, and qual-quant screening.

In addition, IM measurements are significantly improved with HRdm High Resolution Demultiplexing. This is the first commercial IM instrument to enable the simultaneous combination of high drift resolution, while at the same time achieving all four of the following measurement capabilities: broad mass range in a single injection, multiplexing to increase sensitivity, compatibility with fast chromatographic acquisition rates , and highest precision in CCS measurements. For more accurate CCS predictions, the better precision in the CCS training set improves AI machine learning SW. This can significantly reduce the number of potential candidate structures to select from when making unknown identifications.

Presenter: Xueyun Zheng, PhD (Integrative Omics Group, Pacific Northwest National Laboratory)