DEIMoS

DEIMoS performs integrative analysis of N-dimensional mass spectrometry data to detect and align spectral features, calibrate collision cross section (CCS) measurements, identify isotopic signatures, and deconvolute MS/MS spectra for metabolomics and related studies.

Key Features:

• N-dimensional integration: Operates on and simultaneously utilizes all available data dimensions to improve feature separation and analysis.
• Feature Detection: Identifies features within complex, multidimensional mass spectrometry datasets to enhance detection sensitivity.
• Feature Alignment: Aligns detected features across samples to improve confidence in feature matching across datasets.
• Collision Cross Section (CCS) Calibration: Calibrates CCS values to support characterization of molecular structures and dynamics.
• Isotope Detection: Detects isotopic signatures within spectral features for additional characterization.
• MS/MS Spectral Deconvolution: Deconvolutes tandem mass spectra to reduce convolution artifacts and improve spectral clarity.

Scientific Applications:

• Metabolomics (LC-IMS-MS/MS): Processes liquid chromatography–ion mobility spectrometry–mass spectrometry (LC-IMS-MS/MS) datasets to support metabolomics analyses.
• Molecular structure characterization: Uses CCS calibration and multidimensional separation to assist in characterizing molecular structures and dynamics.

Methodology:

Operates on N-dimensional data and integrates all available dimensions for simultaneous feature detection, feature alignment, CCS calibration, isotope detection, and MS/MS spectral deconvolution to enhance feature separation and mitigate convolution artifacts.