On-tissue dataset-dependent MALDI-TIMS-MS 2 bioimaging.
Steffen HeuckerothArne BehrensCarina WolfArne FüttererIlona D NordhornKatharina KronenbergCorinna BrungsAnsgar KorfHenning RichterAstrid JeibmannUwe KarstRobin SchmidPublished in: Nature communications (2023)
Trapped ion mobility spectrometry (TIMS) adds an additional separation dimension to mass spectrometry (MS) imaging, however, the lack of fragmentation spectra (MS 2 ) impedes confident compound annotation in spatial metabolomics. Here, we describe spatial ion mobility-scheduled exhaustive fragmentation (SIMSEF), a dataset-dependent acquisition strategy that augments TIMS-MS imaging datasets with MS 2 spectra. The fragmentation experiments are systematically distributed across the sample and scheduled for multiple collision energies per precursor ion. Extendable data processing and evaluation workflows are implemented into the open source software MZmine. The workflow and annotation capabilities are demonstrated on rat brain tissue thin sections, measured by matrix-assisted laser desorption/ionisation (MALDI)-TIMS-MS, where SIMSEF enables on-tissue compound annotation through spectral library matching and rule-based lipid annotation within MZmine and maps the (un)known chemical space by molecular networking. The SIMSEF algorithm and data analysis pipelines are open source and modular to provide a community resource.
Keyphrases
- mass spectrometry
- liquid chromatography
- high resolution
- gas chromatography
- data analysis
- capillary electrophoresis
- high performance liquid chromatography
- ms ms
- multiple sclerosis
- rna seq
- tandem mass spectrometry
- density functional theory
- machine learning
- mental health
- single cell
- computed tomography
- simultaneous determination
- single molecule
- quantum dots
- photodynamic therapy
- fluorescence imaging
- fluorescent probe