MANA 2023 Multi Dimensional Workshop

As separations and analysis technologies advance beyond mainstay gas and liquid chromatography (GC, LC)-coupled tandem mass spectrometry (MS/MS) platforms, purpose-built data processing software may not easily generalize to support respective analyses. For example, ion mobility spectrometry (IMS) coupled to (tandem) mass spectrometry (MS/MS) can provide information on the size and mass of ions, offering resolving power capable of distinguishing metabolite isomers. However, the novelty and complexity of IMS-MS data pose unique challenges in processing by existing metabolomics workflows. Further still, emerging high-resolution IMS-coupled platforms, such as structures for lossless ion manipulation (SLIM) cryogenic infrared (IR) spectrometry mass spectrometry (IMS-IR-MS), are not supported by any available software, despite sharing many similarities to existing data structures. Thus, despite offering the potential to produce untargeted IR spectra with broad coverage in complex metabolomics samples, lack of supporting software renders practical applications limited. This workshop will facilitate discussion among attendees as to the relevance and need for platform-agnostic metabolomics software, capable of adapting to emerging technologies. One such offering, DEIMoS, or data extraction for integrated multidimensional spectrometry, will be interactively demonstrated using provided LC-IMS-MS/MS and IMS-IR-MS data to instruct on its use and to seed further discussion.

This work was supported by the Pacific Northwest National Laboratory (PNNL) Laboratory Directed Research and Development Program and is a contribution of the m/q Initiative. A portion of the research was performed using resources available through Research Computing at PNNL.